Database
stringclasses 1
value | Reduced Formula
stringlengths 1
18
| CIF
stringlengths 763
1.78k
| Condition Vector
stringlengths 199
239
|
|---|---|---|---|
Mattergen
|
KCuAgSb2
|
data_[K2Cu2Ag2Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.7041]
_cell_length_b [4.7041]
_cell_length_c [11.5984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [KCuAgSb2]
_chemical_formula_sum '[K2 Cu2 Ag2 Sb4]'
_cell_volume [256.6516]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1.0
Cu Cu1 2 0.0000 0.5000 0.2500 1.0
Ag Ag2 2 0.0000 0.5000 0.7500 1.0
Sb Sb3 4 0.0000 0.0000 0.3741 1.0
]
|
[0.459,0.425,0.332,0.226,0.344,0.17,0.792,0.548,0.614,0.483,0.486,0.859,0.659,0.719,0.997,0.61,0.46,0.298,0.857,0.714,1.0,0.907,0.794,0.777,0.732,0.416,0.382,0.378,0.299,0.257,0.219,0.214,0.198,0.155,0.152,0.146,0.141,0.112,0.097,0.093]
|
Mattergen
|
Ba3(CaPb)4
|
data_[Ba6Ca8Pb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.4131]
_cell_length_b [8.5976]
_cell_length_c [18.1213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba3(CaPb)4]
_chemical_formula_sum '[Ba6 Ca8 Pb8]'
_cell_volume [843.3600]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.1107 1.0
Ba Ba1 2 0.0000 0.5000 0.0000 1.0
Ca Ca2 8 0.0000 0.2081 0.3254 1.0
Pb Pb3 4 0.0000 0.3111 0.5000 1.0
Pb Pb4 4 0.0000 0.5000 0.2110 1.0
]
|
[0.299,0.308,0.368,0.409,0.297,0.245,0.405,0.446,0.588,0.215,0.589,0.478,0.667,0.218,0.254,0.428,0.616,0.621,0.604,0.467,1.0,0.882,0.446,0.365,0.335,0.322,0.32,0.31,0.281,0.247,0.199,0.186,0.185,0.177,0.17,0.141,0.135,0.126,0.109,0.098]
|
Mattergen
|
Sr(LaS2)2
|
data_[Sr4La8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.8211]
_cell_length_b [8.8211]
_cell_length_c [8.7928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sr(LaS2)2]
_chemical_formula_sum '[Sr4 La8 S16]'
_cell_volume [684.1742]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1.0
La La1 8 0.1285 0.2500 0.6250 1.0
S S2 16 0.0754 0.1736 0.3069 1.0
]
|
[0.275,0.357,0.275,0.357,0.358,0.425,0.424,0.539,0.512,0.425,0.513,0.589,0.511,0.724,0.588,0.588,0.725,0.829,0.538,0.726,1.0,0.674,0.574,0.563,0.525,0.448,0.438,0.315,0.292,0.242,0.206,0.184,0.184,0.173,0.154,0.154,0.151,0.132,0.131,0.126]
|
Mattergen
|
CeRuC2
|
data_[Ce4Ru4C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.4186]
_cell_length_b [5.4527]
_cell_length_c [7.8226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CeRuC2]
_chemical_formula_sum '[Ce4 Ru4 C8]'
_cell_volume [227.9066]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.4967 0.4339 0.4958 1.0
Ru Ru1 4 0.0586 0.4264 0.6906 1.0
C C2 4 0.3312 0.1838 0.7828 1.0
C C3 4 0.4801 0.0826 0.9278 1.0
]
|
[0.389,0.344,0.373,0.388,0.53,0.365,0.418,0.56,0.53,0.303,0.705,0.256,0.443,0.524,0.704,0.615,0.745,0.751,0.779,0.876,1.0,0.958,0.622,0.528,0.335,0.305,0.261,0.235,0.211,0.208,0.196,0.185,0.181,0.172,0.166,0.149,0.145,0.142,0.114,0.108]
|
Mattergen
|
Nd2Al3Hg
|
data_[Nd16Al24Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [7.7000]
_cell_length_b [9.2590]
_cell_length_c [16.0746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Nd2Al3Hg]
_chemical_formula_sum '[Nd16 Al24 Hg8]'
_cell_volume [1146.0177]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.2478 0.0000 0.5000 1.0
Nd Nd1 8 0.2500 0.2500 0.2500 1.0
Al Al2 16 0.0000 0.2463 0.0823 1.0
Al Al3 8 0.0000 0.0000 0.1637 1.0
Hg Hg4 8 0.0000 0.0000 0.3330 1.0
]
|
[0.358,0.432,0.358,0.249,0.571,0.432,0.697,0.177,0.525,0.246,0.213,0.57,0.698,0.736,0.736,0.735,0.395,0.122,0.991,0.446,1.0,0.53,0.498,0.38,0.268,0.264,0.26,0.206,0.152,0.152,0.138,0.136,0.13,0.126,0.125,0.124,0.123,0.11,0.104,0.097]
|
Mattergen
|
La8GeIr3Br4
|
data_[La24Ge3Ir9Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5970]
_cell_length_b [8.5970]
_cell_length_c [23.3366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La8GeIr3Br4]
_chemical_formula_sum '[La24 Ge3 Ir9 Br12]'
_cell_volume [1493.7024]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 18 0.0137 0.5069 0.2690 1.0
La La1 6 0.0000 0.0000 0.2677 1.0
Ge Ge2 3 0.0000 0.0000 0.0000 1.0
Ir Ir3 9 0.0000 0.5000 0.0000 1.0
Br Br4 9 0.0000 0.5000 0.5000 1.0
Br Br5 3 -0.0000 -0.0000 0.5000 1.0
]
|
[0.316,0.467,0.126,0.436,0.573,0.402,0.762,0.549,0.654,0.833,0.485,0.718,0.854,0.838,0.977,0.629,0.913,0.139,0.811,0.743,1.0,0.386,0.338,0.292,0.189,0.173,0.156,0.107,0.088,0.085,0.079,0.068,0.063,0.062,0.053,0.047,0.047,0.043,0.043,0.042]
|
Mattergen
|
LiLaSnHg
|
data_[Li4La4Sn4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.4946]
_cell_length_b [7.4946]
_cell_length_c [7.4946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiLaSnHg]
_chemical_formula_sum '[Li4 La4 Sn4 Hg4]'
_cell_volume [420.9685]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.7500 1.0
La La1 4 0.2500 0.2500 0.2500 1.0
Sn Sn2 4 0.0000 0.0000 0.0000 1.0
Hg Hg3 4 0.0000 0.0000 0.5000 1.0
]
|
[0.376,0.672,0.228,0.54,0.264,0.902,0.443,0.791,0.609,0.592,0.464,0.718,0.718,0.833,0.847,0.847,0.956,0.943,-100,-100,1.0,0.382,0.252,0.183,0.178,0.17,0.139,0.119,0.081,0.06,0.058,0.044,0.044,0.043,0.041,0.041,0.026,0.016,-100,-100]
|
Mattergen
|
ZrTl2Cd
|
data_[Zr1Tl2Cd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6763]
_cell_length_b [4.6763]
_cell_length_c [4.3310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrTl2Cd]
_chemical_formula_sum '[Zr1 Tl2 Cd1]'
_cell_volume [94.7106]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.5000 0.5000 0.5000 1.0
Tl Tl1 2 0.0000 0.5000 0.0000 1.0
Cd Cd2 1 0.0000 0.0000 0.5000 1.0
]
|
[0.379,0.428,0.743,0.645,0.463,0.618,0.792,0.798,0.3,0.228,0.489,0.917,0.56,0.665,0.87,0.698,0.864,0.957,0.717,0.986,1.0,0.36,0.283,0.217,0.144,0.124,0.117,0.115,0.087,0.083,0.051,0.04,0.035,0.022,0.021,0.019,0.011,0.009,0.004,0.004]
|
Mattergen
|
CsGaGe
|
data_[Cs1Ga1Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.3527]
_cell_length_b [4.3527]
_cell_length_c [6.1961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [CsGaGe]
_chemical_formula_sum '[Cs1 Ga1 Ge1]'
_cell_volume [101.6616]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.5000 1.0
Ga Ga1 1 0.3333 0.6667 0.0000 1.0
Ge Ge2 1 0.6667 0.3333 0.0000 1.0
]
|
[0.308,0.57,0.461,0.32,0.56,0.562,0.749,0.837,0.913,0.921,0.747,0.262,0.841,0.909,0.663,0.418,0.812,0.636,0.537,0.159,1.0,0.33,0.309,0.28,0.187,0.184,0.155,0.104,0.09,0.081,0.078,0.055,0.052,0.046,0.035,0.032,0.01,0.009,0.008,0.007]
|
Mattergen
|
Ho5Tl4Zn
|
data_[Ho5Tl4Zn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tl 1.6200 1.9000 1.3325
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5977]
_cell_length_b [3.5977]
_cell_length_c [20.2980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ho5Tl4Zn]
_chemical_formula_sum '[Ho5 Tl4 Zn1]'
_cell_volume [262.7189]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.5000 0.5000 0.0851 1.0
Ho Ho1 2 0.5000 0.5000 0.2915 1.0
Ho Ho2 1 0.5000 0.5000 0.5000 1.0
Tl Tl3 2 0.0000 0.0000 0.1880 1.0
Tl Tl4 2 0.0000 0.0000 0.3956 1.0
Zn Zn5 1 0.0000 0.0000 0.0000 1.0
]
|
[0.37,0.392,0.689,0.564,0.646,0.776,0.338,0.496,0.948,0.935,0.604,0.777,0.829,0.833,0.444,0.739,0.048,0.671,0.312,0.98,1.0,0.471,0.338,0.169,0.152,0.088,0.087,0.083,0.078,0.073,0.064,0.062,0.054,0.041,0.038,0.035,0.028,0.026,0.023,0.017]
|
Mattergen
|
KLi2AgF5
|
data_[K1Li2Ag1F5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8866]
_cell_length_b [3.8866]
_cell_length_c [7.5311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KLi2AgF5]
_chemical_formula_sum '[K1 Li2 Ag1 F5]'
_cell_volume [113.7601]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5000 1.0
Li Li1 2 0.5000 0.5000 0.2491 1.0
Ag Ag2 1 0.0000 0.0000 0.0000 1.0
F F3 4 0.0000 0.5000 0.1848 1.0
F F4 1 0.5000 0.5000 0.5000 1.0
]
|
[0.452,0.368,0.254,0.131,0.287,0.519,0.65,0.263,0.661,0.362,0.917,0.546,0.477,0.602,0.585,0.601,0.758,0.772,0.589,0.825,1.0,0.804,0.764,0.757,0.626,0.466,0.295,0.271,0.224,0.218,0.194,0.189,0.159,0.152,0.149,0.137,0.127,0.122,0.116,0.105]
|
Mattergen
|
TlNi2SbO6
|
data_[Tl3Ni6Sb3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.3507]
_cell_length_b [5.3507]
_cell_length_c [14.3115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TlNi2SbO6]
_chemical_formula_sum '[Tl3 Ni6 Sb3 O18]'
_cell_volume [354.8400]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 3 0.0000 0.0000 0.1997 1.0
Ni Ni1 3 0.0000 0.0000 0.4776 1.0
Ni Ni2 3 0.0000 0.0000 0.9870 1.0
Sb Sb3 3 0.0000 0.0000 0.6829 1.0
O O4 9 0.0177 0.3445 0.7447 1.0
O O5 9 0.0330 0.6333 0.2526 1.0
]
|
[0.351,0.372,0.254,0.57,0.519,0.652,0.665,0.455,0.88,0.599,0.782,0.611,0.763,0.224,0.429,0.98,0.919,0.811,0.419,0.845,1.0,0.921,0.682,0.414,0.384,0.371,0.276,0.15,0.138,0.13,0.114,0.112,0.105,0.104,0.104,0.103,0.097,0.09,0.084,0.078]
|
Mattergen
|
ErAl3Cu2
|
data_[Er4Al12Cu8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.4806]
_cell_length_b [7.9930]
_cell_length_c [5.3300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ErAl3Cu2]
_chemical_formula_sum '[Er4 Al12 Cu8]'
_cell_volume [403.8982]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.3486 0.7500 1.0
Al Al1 8 0.1727 0.2807 0.2500 1.0
Al Al2 4 0.0000 0.0324 0.2500 1.0
Cu Cu3 8 0.2213 0.0000 0.0000 1.0
]
|
[0.376,0.246,0.387,0.431,0.389,0.31,0.452,0.422,0.325,0.55,0.531,0.338,0.632,0.548,0.665,0.161,0.409,0.681,0.502,0.989,1.0,0.967,0.957,0.92,0.69,0.554,0.445,0.44,0.393,0.365,0.363,0.353,0.345,0.314,0.28,0.266,0.246,0.232,0.225,0.197]
|
Mattergen
|
Ca2Tb(SmTe2)3
|
data_[Ca4Tb2Sm6Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tb 1.1000 1.7500 0.9815
Sm 1.1700 1.8500 1.2290
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5943]
_cell_length_b [13.2625]
_cell_length_c [7.8347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1627]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Tb(SmTe2)3]
_chemical_formula_sum '[Ca4 Tb2 Sm6 Te12]'
_cell_volume [745.3864]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.3340 0.0000 1.0
Tb Tb1 2 0.0000 0.0000 0.0000 1.0
Sm Sm2 4 0.0000 0.1715 0.5000 1.0
Sm Sm3 2 0.0000 0.5000 0.5000 1.0
Te Te4 8 0.2472 0.8345 0.2438 1.0
Te Te5 4 0.2472 0.0000 0.7493 1.0
]
|
[0.316,0.316,0.446,0.457,0.561,0.448,0.454,0.653,0.547,0.566,0.732,0.731,0.735,0.743,0.747,0.747,0.806,0.653,0.823,0.82,1.0,0.501,0.392,0.367,0.2,0.193,0.186,0.126,0.108,0.098,0.089,0.088,0.087,0.084,0.084,0.083,0.066,0.063,0.063,0.063]
|
Mattergen
|
Y3CoPd
|
data_[Y6Co2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7067]
_cell_length_b [3.9165]
_cell_length_c [8.3021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Y3CoPd]
_chemical_formula_sum '[Y6 Co2 Pd2]'
_cell_volume [238.4857]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0778 0.7500 0.2373 1.0
Y Y1 2 0.3068 0.7500 0.9294 1.0
Y Y2 2 0.3454 0.2500 0.5937 1.0
Co Co3 2 0.0581 0.7500 0.5773 1.0
Pd Pd4 2 0.3592 0.2500 0.2035 1.0
]
|
[0.401,0.372,0.33,0.411,0.444,0.515,0.36,0.365,0.408,0.442,0.358,0.673,0.21,0.641,0.354,0.697,0.612,0.851,0.467,0.759,1.0,0.925,0.849,0.634,0.602,0.576,0.57,0.539,0.526,0.371,0.366,0.235,0.232,0.207,0.19,0.186,0.173,0.158,0.152,0.152]
|
Mattergen
|
Mg3AgPd2
|
data_[Mg3Ag1Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1935]
_cell_length_b [3.1935]
_cell_length_c [10.0120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg3AgPd2]
_chemical_formula_sum '[Mg3 Ag1 Pd2]'
_cell_volume [102.1100]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.3178 1.0
Mg Mg1 1 0.0000 0.0000 0.0000 1.0
Ag Ag2 1 0.5000 0.5000 0.5000 1.0
Pd Pd3 2 0.5000 0.5000 0.1606 1.0
]
|
[0.434,0.31,0.444,0.799,0.297,0.541,0.779,0.642,0.932,0.698,0.719,0.611,0.726,0.957,0.975,0.37,0.512,0.688,0.92,0.098,1.0,0.484,0.477,0.311,0.273,0.206,0.159,0.156,0.097,0.095,0.086,0.085,0.083,0.049,0.01,0.007,0.007,0.005,0.005,0.005]
|
Mattergen
|
Nd2MgZn3Pt4
|
data_[Nd2Mg1Zn3Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1565]
_cell_length_b [4.1565]
_cell_length_c [11.3315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Nd2MgZn3Pt4]
_chemical_formula_sum '[Nd2 Mg1 Zn3 Pt4]'
_cell_volume [195.7714]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.5000 0.7632 1.0
Mg Mg1 1 0.5000 0.5000 0.5000 1.0
Zn Zn2 2 0.0000 0.5000 0.1303 1.0
Zn Zn3 1 0.0000 0.0000 0.5000 1.0
Pt Pt4 2 0.0000 0.5000 0.3523 1.0
Pt Pt5 1 0.0000 0.0000 0.0000 1.0
Pt Pt6 1 0.5000 0.5000 0.0000 1.0
]
|
[0.382,0.484,0.356,0.507,0.087,0.494,0.349,0.721,0.823,0.296,0.703,0.262,0.612,0.915,0.732,0.895,0.338,0.557,0.427,0.575,1.0,0.561,0.399,0.342,0.291,0.286,0.249,0.238,0.216,0.187,0.184,0.175,0.171,0.105,0.1,0.1,0.1,0.098,0.077,0.064]
|
Mattergen
|
Na2O
|
data_[Na4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.1116]
_cell_length_b [5.4035]
_cell_length_c [3.6888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Na2O]
_chemical_formula_sum '[Na4 O2]'
_cell_volume [101.8884]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1750 0.7963 0.5000 1.0
O O1 2 0.0000 0.0000 0.0000 1.0
]
|
[0.381,0.266,0.503,0.433,0.664,0.549,0.632,0.545,0.515,0.418,0.718,0.368,0.666,0.802,0.616,0.919,0.618,0.856,0.708,0.851,1.0,0.43,0.291,0.284,0.194,0.194,0.159,0.148,0.13,0.126,0.109,0.091,0.077,0.072,0.061,0.056,0.055,0.052,0.046,0.041]
|
Mattergen
|
Sr3In8Sn3
|
data_[Sr6In16Sn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.0222]
_cell_length_b [11.4907]
_cell_length_c [14.4858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr3In8Sn3]
_chemical_formula_sum '[Sr6 In16 Sn6]'
_cell_volume [835.9461]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.1888 1.0
Sr Sr1 2 0.0000 0.0000 0.5000 1.0
In In2 8 0.0000 0.2747 0.3529 1.0
In In3 8 0.0000 0.3724 0.1602 1.0
Sn Sn4 4 0.0000 0.1997 0.0000 1.0
Sn Sn5 2 0.0000 0.5000 0.5000 1.0
]
|
[0.334,0.397,0.354,0.414,0.429,0.584,0.406,0.326,0.643,0.675,0.452,0.441,0.331,0.606,0.324,0.171,0.349,0.789,0.608,0.524,1.0,0.41,0.289,0.282,0.21,0.206,0.19,0.145,0.137,0.133,0.125,0.124,0.123,0.098,0.096,0.095,0.094,0.071,0.069,0.068]
|
Mattergen
|
Ca2Cu4As3Au
|
data_[Ca2Cu4As3Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1482]
_cell_length_b [4.1482]
_cell_length_c [10.4664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ca2Cu4As3Au]
_chemical_formula_sum '[Ca2 Cu4 As3 Au1]'
_cell_volume [180.0978]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.5000 0.7583 1.0
Cu Cu1 2 0.0000 0.5000 0.3571 1.0
Cu Cu2 1 0.0000 0.0000 0.0000 1.0
Cu Cu3 1 0.5000 0.5000 0.0000 1.0
As As4 2 0.0000 0.5000 0.1330 1.0
As As5 1 0.0000 0.0000 0.5000 1.0
Au Au6 1 0.5000 0.5000 0.5000 1.0
]
|
[0.39,0.485,0.517,0.188,0.256,0.373,0.094,0.913,0.829,0.705,0.541,0.75,0.524,0.981,0.624,0.352,0.784,0.305,0.555,0.688,1.0,0.566,0.561,0.385,0.322,0.266,0.259,0.208,0.207,0.178,0.176,0.126,0.12,0.119,0.116,0.109,0.093,0.091,0.086,0.082]
|
Mattergen
|
BaEuBr4
|
data_[Ba4Eu4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Eu 1.2000 1.8500 1.1985
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0177]
_cell_length_b [14.1435]
_cell_length_c [7.5593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaEuBr4]
_chemical_formula_sum '[Ba4 Eu4 Br16]'
_cell_volume [878.5652]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.3647 0.2500 1.0
Eu Eu1 4 0.0000 0.0105 0.7500 1.0
Br Br2 8 0.1098 0.8290 0.0663 1.0
Br Br3 8 0.2056 0.5584 0.2646 1.0
]
|
[0.343,0.139,0.386,0.383,0.309,0.35,0.422,0.15,0.372,0.32,0.345,0.138,0.323,0.377,0.401,0.243,0.24,0.643,0.492,0.326,1.0,0.759,0.705,0.698,0.689,0.622,0.58,0.542,0.456,0.446,0.442,0.373,0.371,0.346,0.323,0.245,0.242,0.23,0.224,0.221]
|
Mattergen
|
Yb
|
data_[Yb9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8790]
_cell_length_b [3.8790]
_cell_length_c [28.3277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Yb]
_chemical_formula_sum '[Yb9]'
_cell_volume [369.1274]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 6 0.0000 0.0000 0.2224 1.0
Yb Yb1 3 0.0000 0.0000 0.0000 1.0
]
|
[0.327,0.344,0.315,0.619,0.52,0.297,0.554,0.587,0.869,0.625,0.41,0.636,0.303,0.846,0.855,0.463,0.992,0.787,0.386,0.814,1.0,0.868,0.512,0.474,0.394,0.358,0.238,0.194,0.176,0.164,0.16,0.155,0.146,0.135,0.13,0.107,0.096,0.084,0.077,0.074]
|
Mattergen
|
CrCuNi2
|
data_[Cr1Cu1Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [2.5161]
_cell_length_b [3.4952]
_cell_length_c [5.1117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [CrCuNi2]
_chemical_formula_sum '[Cr1 Cu1 Ni2]'
_cell_volume [44.9540]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.5000 0.5000 0.0000 1.0
Cu Cu1 1 0.5000 0.5000 0.5000 1.0
Ni Ni2 2 0.0000 0.0000 0.2453 1.0
]
|
[0.488,0.493,0.566,0.845,0.582,0.825,0.84,0.344,0.444,0.193,0.802,0.533,0.754,0.598,0.871,0.932,0.283,0.618,0.642,0.95,1.0,0.969,0.625,0.341,0.286,0.091,0.087,0.015,0.008,0.008,0.005,0.004,0.004,0.003,0.002,0.002,0.002,0.001,0.001,0.001]
|
Mattergen
|
Tm8Tl2Bi
|
data_[Tm16Tl4Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.9382]
_cell_length_b [4.8997]
_cell_length_c [8.0524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm8Tl2Bi]
_chemical_formula_sum '[Tm16 Tl4 Bi2]'
_cell_volume [622.6037]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0543 0.0000 0.7209 1.0
Tm Tm1 4 0.0924 0.5000 0.4553 1.0
Tm Tm2 4 0.1474 0.0000 0.2095 1.0
Tm Tm3 4 0.1808 0.5000 0.9365 1.0
Tl Tl4 4 0.2245 0.0000 0.6483 1.0
Bi Bi5 2 0.0000 0.5000 0.0000 1.0
]
|
[0.357,0.357,0.387,0.408,0.447,0.572,0.618,0.703,0.702,0.675,0.675,0.748,0.603,0.757,0.747,0.756,0.603,0.982,0.941,0.941,1.0,0.983,0.381,0.365,0.262,0.254,0.207,0.147,0.144,0.138,0.13,0.109,0.104,0.102,0.102,0.098,0.097,0.058,0.056,0.053]
|
Mattergen
|
RbInGe2F6
|
data_[Rb4In4Ge8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0834]
_cell_length_b [12.9302]
_cell_length_c [7.2230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbInGe2F6]
_chemical_formula_sum '[Rb4 In4 Ge8 F24]'
_cell_volume [847.3819]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1293 0.2500 1.0
In In1 4 0.0000 0.3796 0.7500 1.0
Ge Ge2 8 0.2321 0.3852 0.2651 1.0
F F3 8 0.0977 0.3279 0.0858 1.0
F F4 8 0.1365 0.0697 0.9100 1.0
F F5 8 0.1782 0.2484 0.6938 1.0
]
|
[0.295,0.305,0.274,0.307,0.415,0.508,0.49,0.535,0.541,0.545,0.629,0.538,0.514,0.7,0.608,0.442,0.651,0.688,0.673,0.71,1.0,0.94,0.609,0.418,0.319,0.247,0.243,0.188,0.171,0.162,0.148,0.114,0.106,0.101,0.1,0.099,0.092,0.086,0.084,0.071]
|
Mattergen
|
Na2ErF6
|
data_[Na2Er1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.8004]
_cell_length_b [5.8004]
_cell_length_c [4.7609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Na2ErF6]
_chemical_formula_sum '[Na2 Er1 F6]'
_cell_volume [138.7174]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.5000 1.0
Er Er1 1 0.0000 0.0000 0.0000 1.0
F F2 6 0.0000 0.3107 0.2553 1.0
]
|
[0.286,0.196,0.55,0.451,0.576,0.403,0.343,0.609,0.467,0.207,0.782,0.695,0.589,0.532,0.397,0.681,0.873,0.856,0.967,0.779,1.0,0.777,0.332,0.303,0.301,0.275,0.211,0.166,0.132,0.123,0.116,0.104,0.096,0.095,0.09,0.09,0.086,0.08,0.068,0.058]
|
Mattergen
|
Lu2ZnNi
|
data_[Lu8Zn4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7700]
_cell_length_b [6.7700]
_cell_length_c [6.7700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Lu2ZnNi]
_chemical_formula_sum '[Lu8 Zn4 Ni4]'
_cell_volume [310.2923]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 8 0.2500 0.2500 0.2500 1.0
Zn Zn1 4 0.0000 0.0000 0.0000 1.0
Ni Ni2 4 0.0000 0.0000 0.5000 1.0
]
|
[0.418,0.754,0.293,0.602,0.891,0.68,0.516,0.958,0.958,0.253,0.493,0.661,0.941,0.806,0.806,-100,-100,-100,-100,-100,1.0,0.347,0.234,0.172,0.108,0.097,0.071,0.051,0.051,0.0,0.0,0.0,0.0,0.0,0.0,-100,-100,-100,-100,-100]
|
Mattergen
|
RbNa2TiF8
|
data_[Rb1Na2Ti1F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9164]
_cell_length_b [5.1732]
_cell_length_c [7.6736]
_cell_angle_alpha [91.6952]
_cell_angle_beta [95.3373]
_cell_angle_gamma [90.0601]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbNa2TiF8]
_chemical_formula_sum '[Rb1 Na2 Ti1 F8]'
_cell_volume [194.2319]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.5000 1.0
Na Na1 2 0.4947 0.4991 0.2149 1.0
Ti Ti2 1 0.0000 0.0000 0.0000 1.0
F F3 2 0.1808 0.8105 0.8317 1.0
F F4 2 0.2381 0.8701 0.1859 1.0
F F5 2 0.2430 0.2809 0.9828 1.0
F F6 2 0.3009 0.4646 0.4900 1.0
]
|
[0.279,0.278,0.201,0.259,0.345,0.191,0.373,0.314,0.392,0.544,0.51,0.386,0.504,0.392,0.465,0.318,0.529,0.498,0.51,0.328,1.0,0.743,0.41,0.367,0.351,0.337,0.32,0.304,0.264,0.221,0.211,0.199,0.197,0.181,0.179,0.164,0.159,0.154,0.149,0.145]
|
Mattergen
|
Ba3SrCl8
|
data_[Ba6Sr2Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.3293]
_cell_length_b [7.3293]
_cell_length_c [14.6606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba3SrCl8]
_chemical_formula_sum '[Ba6 Sr2 Cl16]'
_cell_volume [787.5521]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2500 1.0
Ba Ba1 2 0.0000 0.0000 0.5000 1.0
Sr Sr2 2 0.0000 0.0000 0.0000 1.0
Cl Cl3 16 0.2439 0.2439 0.1222 1.0
]
|
[0.233,0.385,0.385,0.454,0.689,0.454,0.606,0.689,0.553,0.736,0.606,0.811,0.553,0.855,0.855,0.855,0.927,0.927,0.927,0.27,1.0,0.708,0.354,0.353,0.236,0.176,0.15,0.118,0.118,0.084,0.075,0.073,0.059,0.055,0.055,0.055,0.052,0.052,0.052,0.049]
|
Mattergen
|
PrYZnPt
|
data_[Pr4Y4Zn4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2160]
_cell_length_b [7.2160]
_cell_length_c [7.2160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PrYZnPt]
_chemical_formula_sum '[Pr4 Y4 Zn4 Pt4]'
_cell_volume [375.7352]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.0000 0.5000 1.0
Y Y1 4 0.0000 0.0000 0.0000 1.0
Zn Zn2 4 0.2500 0.2500 0.2500 1.0
Pt Pt3 4 0.2500 0.2500 0.7500 1.0
]
|
[0.391,0.701,0.562,0.945,0.237,0.826,0.461,0.617,0.871,0.749,0.749,0.988,0.274,0.634,0.483,0.886,0.886,-100,-100,-100,1.0,0.362,0.177,0.159,0.158,0.111,0.089,0.04,0.031,0.03,0.03,0.012,0.004,0.002,0.002,0.001,0.001,-100,-100,-100]
|
Mattergen
|
Tb4SmMgS8
|
data_[Tb12Sm3Mg3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.0239]
_cell_length_b [8.0239]
_cell_length_c [19.7156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Tb4SmMgS8]
_chemical_formula_sum '[Tb12 Sm3 Mg3 S24]'
_cell_volume [1099.3015]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 9 0.0078 0.5039 0.5010 1.0
Tb Tb1 3 0.0000 0.0000 0.3746 1.0
Sm Sm2 3 0.0000 0.0000 0.9972 1.0
Mg Mg3 3 0.0000 0.0000 0.6248 1.0
S S4 9 0.0192 0.5096 0.7543 1.0
S S5 9 0.1699 0.3399 0.5809 1.0
S S6 3 0.0000 0.0000 0.2414 1.0
S S7 3 0.0000 0.0000 0.7533 1.0
]
|
[0.289,0.35,0.501,0.502,0.289,0.289,0.15,0.459,0.302,0.459,0.927,0.15,0.731,0.458,0.173,0.699,0.246,0.588,0.624,0.246,1.0,0.775,0.639,0.638,0.523,0.494,0.491,0.346,0.312,0.299,0.208,0.2,0.2,0.199,0.176,0.171,0.144,0.14,0.138,0.121]
|
Mattergen
|
Hf3(AlCu2)2
|
data_[Hf3Al2Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.4564]
_cell_length_b [4.4564]
_cell_length_c [8.2459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Hf3(AlCu2)2]
_chemical_formula_sum '[Hf3 Al2 Cu4]'
_cell_volume [141.8194]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.3333 0.6667 0.4081 1.0
Hf Hf1 1 0.0000 0.0000 0.0000 1.0
Al Al2 2 0.3333 0.6667 0.7773 1.0
Cu Cu3 2 0.0000 0.0000 0.3412 1.0
Cu Cu4 2 0.3333 0.6667 0.0827 1.0
]
|
[0.45,0.448,0.283,0.649,0.817,0.353,0.239,0.818,0.515,0.588,0.812,0.538,0.973,0.362,0.721,0.967,0.79,0.557,0.582,0.758,1.0,0.828,0.593,0.273,0.272,0.196,0.176,0.166,0.147,0.146,0.144,0.109,0.107,0.097,0.093,0.092,0.089,0.083,0.051,0.049]
|
Mattergen
|
K4Ag3AuBr12
|
data_[K8Ag6Au2Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [10.8745]
_cell_length_b [10.8745]
_cell_length_c [10.8745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [K4Ag3AuBr12]
_chemical_formula_sum '[K8 Ag6 Au2 Br24]'
_cell_volume [1285.9473]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1.0
Ag Ag1 6 0.0000 0.0000 0.5000 1.0
Au Au2 2 0.0000 0.0000 0.0000 1.0
Br Br3 12 0.0000 0.0000 0.2441 1.0
Br Br4 12 0.0000 0.2500 0.5000 1.0
]
|
[0.366,0.181,0.525,0.411,0.874,0.316,0.559,0.559,0.257,0.654,0.978,0.795,0.795,0.683,0.768,0.452,0.9,0.623,0.128,0.712,1.0,0.949,0.701,0.507,0.303,0.266,0.261,0.261,0.242,0.238,0.236,0.147,0.147,0.116,0.109,0.106,0.105,0.104,0.07,0.051]
|
Mattergen
|
NdMnFeP2
|
data_[Nd2Mn2Fe2P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.9052]
_cell_length_b [3.9052]
_cell_length_c [9.9590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [NdMnFeP2]
_chemical_formula_sum '[Nd2 Mn2 Fe2 P4]'
_cell_volume [151.8822]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.0000 1.0
Mn Mn1 2 0.0000 0.5000 0.7500 1.0
Fe Fe2 2 0.0000 0.5000 0.2500 1.0
P P3 4 0.0000 0.0000 0.3557 1.0
]
|
[0.414,0.394,0.272,0.517,0.665,0.729,0.89,0.401,0.669,0.572,0.592,0.754,0.799,0.36,0.878,0.882,0.85,0.815,0.985,0.858,1.0,0.762,0.543,0.442,0.326,0.266,0.198,0.193,0.167,0.158,0.141,0.136,0.116,0.099,0.073,0.071,0.04,0.027,0.021,0.019]
|
Mattergen
|
Y2AlNi2
|
data_[Y4Al2Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1878]
_cell_length_b [5.4028]
_cell_length_c [8.3884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2AlNi2]
_chemical_formula_sum '[Y4 Al2 Ni4]'
_cell_volume [189.7936]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.5000 0.2012 1.0
Al Al1 2 0.0000 0.0000 0.0000 1.0
Ni Ni2 4 0.0000 0.2352 0.5000 1.0
]
|
[0.384,0.458,0.43,0.441,0.299,0.48,0.774,0.668,0.402,0.479,0.64,0.617,0.918,0.697,0.68,0.668,0.865,0.865,0.951,0.818,1.0,0.759,0.632,0.598,0.558,0.429,0.381,0.332,0.316,0.18,0.159,0.125,0.116,0.111,0.11,0.108,0.106,0.105,0.104,0.103]
|
Mattergen
|
TiMnCoSi
|
data_[Ti4Mn4Co4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7218]
_cell_length_b [5.7218]
_cell_length_c [5.7218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiMnCoSi]
_chemical_formula_sum '[Ti4 Mn4 Co4 Si4]'
_cell_volume [187.3215]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.2500 0.2500 0.2500 1.0
Mn Mn1 4 0.0000 0.0000 0.5000 1.0
Co Co2 4 0.0000 0.0000 0.0000 1.0
Si Si3 4 0.2500 0.2500 0.7500 1.0
]
|
[0.498,0.918,0.725,0.347,0.3,0.823,0.618,0.59,0.799,0.987,0.987,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.292,0.149,0.067,0.029,0.018,0.016,0.011,0.004,0.002,0.002,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
Mattergen
|
K2Pd2RhO6
|
data_[K4Pd4Rh2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6657]
_cell_length_b [9.3927]
_cell_length_c [6.3190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Pd2RhO6]
_chemical_formula_sum '[K4 Pd4 Rh2 O12]'
_cell_volume [320.8579]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1707 0.0000 1.0
Pd Pd1 4 0.0000 0.3349 0.5000 1.0
Rh Rh2 2 0.0000 0.0000 0.5000 1.0
O O3 8 0.2132 0.1674 0.6661 1.0
O O4 4 0.2317 0.5000 0.6651 1.0
]
|
[0.163,0.427,0.38,0.329,0.416,0.367,0.368,0.633,0.583,0.538,0.355,0.683,0.575,0.656,0.8,0.529,0.728,0.728,0.459,0.749,1.0,0.473,0.276,0.267,0.258,0.156,0.152,0.149,0.143,0.117,0.089,0.088,0.073,0.066,0.065,0.061,0.055,0.053,0.05,0.049]
|
Mattergen
|
Ba2HoAuO6
|
data_[Ba8Ho4Au4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ho 1.2300 1.7500 1.0410
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4727]
_cell_length_b [8.4727]
_cell_length_c [8.4727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2HoAuO6]
_chemical_formula_sum '[Ba8 Ho4 Au4 O24]'
_cell_volume [608.2372]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1.0
Ho Ho1 4 0.0000 0.0000 0.5000 1.0
Au Au2 4 0.0000 0.0000 0.0000 1.0
O O3 24 0.0000 0.0000 0.2400 1.0
]
|
[0.331,0.588,0.474,0.954,0.781,0.688,0.868,0.233,0.534,0.735,0.735,0.201,0.911,0.39,0.627,0.627,0.724,0.901,0.901,0.519,1.0,0.411,0.279,0.222,0.182,0.178,0.06,0.059,0.027,0.012,0.012,0.01,0.005,0.004,0.002,0.002,0.002,0.001,0.001,0.001]
|
Mattergen
|
Sr3Ca(SnO3)4
|
data_[Sr3Ca1Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.7477]
_cell_length_b [8.1437]
_cell_length_c [5.8027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Sr3Ca(SnO3)4]
_chemical_formula_sum '[Sr3 Ca1 Sn4 O12]'
_cell_volume [271.6107]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0092 0.5000 0.0370 1.0
Sr Sr1 1 0.4921 0.5000 0.5306 1.0
Sr Sr2 1 0.9945 0.0000 0.9673 1.0
Ca Ca3 1 0.5105 0.0000 0.4533 1.0
Sn Sn4 2 0.0009 0.2473 0.5004 1.0
Sn Sn5 2 0.4996 0.2477 0.9985 1.0
O O6 2 0.2079 0.2896 0.7903 1.0
O O7 2 0.2871 0.2911 0.2855 1.0
O O8 2 0.7048 0.1998 0.7056 1.0
O O9 2 0.7847 0.2063 0.2162 1.0
O O10 1 0.0983 0.0000 0.5187 1.0
O O11 1 0.4234 0.0000 0.0377 1.0
O O12 1 0.5777 0.5000 0.9781 1.0
O O13 1 0.9240 0.5000 0.4844 1.0
]
|
[0.345,0.345,0.342,0.346,0.494,0.493,0.493,0.614,0.615,0.612,0.614,0.61,0.61,0.719,0.718,0.242,0.242,0.243,0.817,0.817,1.0,0.98,0.486,0.473,0.294,0.282,0.282,0.239,0.238,0.226,0.226,0.189,0.189,0.161,0.159,0.128,0.127,0.115,0.093,0.09]
|
Mattergen
|
K3Tb2BiS6
|
data_[K6Tb4Bi2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1119]
_cell_length_b [12.3180]
_cell_length_c [7.7459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8197]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Tb2BiS6]
_chemical_formula_sum '[K6 Tb4 Bi2 S12]'
_cell_volume [646.0227]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1644 0.5000 1.0
K K1 2 0.0000 0.5000 0.5000 1.0
Tb Tb2 4 0.0000 0.3331 0.0000 1.0
Bi Bi3 2 0.0000 0.0000 0.0000 1.0
S S4 8 0.2388 0.1704 0.2049 1.0
S S5 4 0.2272 0.5000 0.2044 1.0
]
|
[0.133,0.332,0.332,0.293,0.46,0.49,0.282,0.268,0.423,0.293,0.46,0.602,0.49,0.282,0.359,0.538,0.69,0.423,0.581,0.51,1.0,0.828,0.414,0.32,0.3,0.282,0.25,0.223,0.169,0.16,0.15,0.146,0.141,0.125,0.091,0.088,0.087,0.085,0.082,0.078]
|
Mattergen
|
KCr2InO8
|
data_[K3Cr6In3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.2870]
_cell_length_b [5.2870]
_cell_length_c [23.5670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KCr2InO8]
_chemical_formula_sum '[K3 Cr6 In3 O24]'
_cell_volume [570.4876]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 -0.0000 0.0000 0.5000 1.0
Cr Cr1 6 0.0000 0.0000 0.2564 1.0
In In2 3 0.0000 0.0000 0.0000 1.0
O O3 18 0.0179 0.6380 0.3880 1.0
O O4 6 0.0000 0.0000 0.1873 1.0
]
|
[0.274,0.377,0.125,0.403,0.219,0.615,0.651,0.471,0.674,0.561,0.457,0.691,0.853,0.367,0.398,0.52,0.302,0.965,0.741,0.993,1.0,0.346,0.3,0.22,0.172,0.165,0.16,0.157,0.117,0.099,0.089,0.089,0.072,0.061,0.056,0.054,0.049,0.048,0.046,0.044]
|
Mattergen
|
Ca5AgO6
|
data_[Ca10Ag2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0061]
_cell_length_b [10.0917]
_cell_length_c [6.0046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5AgO6]
_chemical_formula_sum '[Ca10 Ag2 O12]'
_cell_volume [337.5584]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.1615 0.5000 1.0
Ca Ca1 4 0.0000 0.3356 0.0000 1.0
Ca Ca2 2 0.0000 0.5000 0.5000 1.0
Ag Ag3 2 0.0000 0.0000 0.0000 1.0
O O4 8 0.2467 0.1684 0.2484 1.0
O O5 4 0.2333 0.5000 0.2694 1.0
]
|
[0.42,0.401,0.357,0.592,0.592,0.357,0.357,0.202,0.607,0.606,0.746,0.221,0.195,0.177,0.899,0.264,0.747,0.747,0.693,0.348,1.0,0.57,0.445,0.322,0.321,0.223,0.223,0.162,0.15,0.15,0.144,0.127,0.109,0.101,0.082,0.073,0.073,0.073,0.07,0.066]
|
Mattergen
|
DyNi8Rh3
|
data_[Dy1Ni8Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ni 1.9100 1.3500 0.7400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.7523]
_cell_length_b [4.7523]
_cell_length_c [7.7587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [DyNi8Rh3]
_chemical_formula_sum '[Dy1 Ni8 Rh3]'
_cell_volume [151.7464]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0000 0.0000 0.4348 1.0
Ni Ni1 3 0.1653 0.3306 0.7568 1.0
Ni Ni2 3 0.5027 0.0054 0.2403 1.0
Ni Ni3 1 0.3333 0.6667 0.0022 1.0
Ni Ni4 1 0.3333 0.6667 0.5029 1.0
Rh Rh5 1 0.0000 0.0000 0.0510 1.0
Rh Rh6 1 0.6667 0.3333 0.5793 1.0
Rh Rh7 1 0.6667 0.3333 0.9381 1.0
]
|
[0.497,0.458,0.507,0.421,0.785,0.855,0.899,0.813,0.489,0.352,0.52,0.995,0.76,0.579,0.272,0.713,0.99,0.558,0.876,0.24,1.0,0.912,0.686,0.534,0.341,0.261,0.234,0.218,0.144,0.129,0.102,0.095,0.092,0.08,0.068,0.065,0.059,0.059,0.05,0.042]
|
Mattergen
|
Sc3ZnGa3Ge2
|
data_[Sc3Zn1Ga3Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.9047]
_cell_length_b [6.9047]
_cell_length_c [3.9337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Sc3ZnGa3Ge2]
_chemical_formula_sum '[Sc3 Zn1 Ga3 Ge2]'
_cell_volume [162.4107]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 3 0.0000 0.6039 0.0000 1.0
Zn Zn1 1 0.0000 0.0000 0.0000 1.0
Ga Ga2 3 0.0000 0.2524 0.5000 1.0
Ge Ge3 2 0.3333 0.6667 0.5000 1.0
]
|
[0.42,0.384,0.515,0.506,0.443,0.513,0.812,0.742,0.696,0.251,0.287,0.805,0.952,0.888,0.165,0.855,0.866,0.301,0.961,0.596,1.0,1.0,0.702,0.505,0.489,0.369,0.344,0.303,0.244,0.198,0.163,0.115,0.113,0.101,0.093,0.089,0.083,0.07,0.049,0.048]
|
Mattergen
|
Er4AlCu
|
data_[Er16Al4Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.6546]
_cell_length_b [13.4437]
_cell_length_c [5.5746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er4AlCu]
_chemical_formula_sum '[Er16 Al4 Cu4]'
_cell_volume [606.8991]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.1154 0.1820 0.0672 1.0
Er Er1 8 0.2053 0.4236 0.3446 1.0
Al Al2 4 0.0000 0.3782 0.7500 1.0
Cu Cu3 4 0.0000 0.0003 0.2500 1.0
]
|
[0.39,0.358,0.352,0.365,0.39,0.289,0.391,0.269,0.423,0.252,0.403,0.411,0.645,0.433,0.515,0.342,0.521,0.436,0.142,0.45,1.0,0.953,0.694,0.595,0.583,0.51,0.468,0.39,0.361,0.272,0.255,0.247,0.24,0.236,0.219,0.212,0.204,0.202,0.191,0.187]
|
Mattergen
|
La3CdIr
|
data_[La6Cd2Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cd 1.6900 1.5500 1.0900
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.8932]
_cell_length_b [7.3135]
_cell_length_c [8.8088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [La3CdIr]
_chemical_formula_sum '[La6 Cd2 Ir2]'
_cell_volume [315.2366]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.2509 0.3467 1.0
La La1 2 0.0000 0.0000 0.9265 1.0
Cd Cd2 2 0.0000 0.5000 0.8267 1.0
Ir Ir3 2 0.0000 0.0000 0.6068 1.0
]
|
[0.358,0.408,0.112,0.303,0.243,0.485,0.365,0.332,0.409,0.554,0.704,0.706,0.262,0.42,0.557,0.293,0.455,0.437,0.624,0.338,1.0,0.351,0.234,0.234,0.224,0.219,0.19,0.175,0.153,0.146,0.141,0.14,0.125,0.122,0.117,0.113,0.105,0.084,0.083,0.075]
|
Mattergen
|
Tb2AgGe2
|
data_[Tb8Ag4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9593]
_cell_length_b [4.3703]
_cell_length_c [10.3525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb2AgGe2]
_chemical_formula_sum '[Tb8 Ag4 Ge8]'
_cell_volume [439.2866]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0005 0.0000 0.3220 1.0
Tb Tb1 4 0.1852 0.0000 0.1006 1.0
Ag Ag2 4 0.2191 0.5000 0.3574 1.0
Ge Ge3 4 0.0310 0.5000 0.8899 1.0
Ge Ge4 4 0.1320 0.5000 0.5745 1.0
]
|
[0.361,0.437,0.401,0.371,0.459,0.363,0.356,0.364,0.437,0.701,0.648,0.44,0.385,0.638,0.597,0.361,0.372,0.65,0.824,0.325,1.0,0.935,0.83,0.83,0.778,0.658,0.529,0.367,0.348,0.288,0.214,0.211,0.198,0.193,0.183,0.174,0.165,0.155,0.153,0.145]
|
Mattergen
|
PrSc(CuSi)2
|
data_[Pr1Sc1Cu2Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1845]
_cell_length_b [4.1845]
_cell_length_c [7.2210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [PrSc(CuSi)2]
_chemical_formula_sum '[Pr1 Sc1 Cu2 Si2]'
_cell_volume [109.5018]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.0000 0.0000 0.0000 1.0
Sc Sc1 1 0.0000 0.0000 0.5000 1.0
Cu Cu2 2 0.3333 0.6667 0.3075 1.0
Si Si3 2 0.3333 0.6667 0.7185 1.0
]
|
[0.39,0.48,0.306,0.632,0.822,0.649,0.273,0.415,0.763,0.633,0.578,0.881,0.777,0.779,0.999,0.562,0.824,0.957,0.943,0.136,1.0,0.542,0.51,0.237,0.21,0.191,0.132,0.12,0.108,0.103,0.09,0.085,0.073,0.068,0.056,0.046,0.045,0.04,0.029,0.028]
|
Mattergen
|
Ca2Zn3HgAu4
|
data_[Ca2Zn3Hg1Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.4538]
_cell_length_b [4.4538]
_cell_length_c [11.0653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ca2Zn3HgAu4]
_chemical_formula_sum '[Ca2 Zn3 Hg1 Au4]'
_cell_volume [219.4912]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.5000 0.7606 1.0
Zn Zn1 2 0.0000 0.5000 0.1216 1.0
Zn Zn2 1 0.0000 0.0000 0.5000 1.0
Hg Hg3 1 0.5000 0.5000 0.5000 1.0
Au Au4 2 0.0000 0.5000 0.3482 1.0
Au Au5 1 0.0000 0.0000 0.0000 1.0
Au Au6 1 0.5000 0.5000 0.0000 1.0
]
|
[0.364,0.484,0.45,0.239,0.178,0.842,0.764,0.651,0.285,0.509,0.35,0.73,0.515,0.697,0.487,0.268,0.328,0.911,0.891,0.549,1.0,0.648,0.609,0.465,0.364,0.258,0.235,0.205,0.177,0.172,0.154,0.149,0.133,0.133,0.126,0.105,0.1,0.089,0.088,0.086]
|
Mattergen
|
Sc2Ta(TiN2)3
|
data_[Sc4Ta2Ti6N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3467]
_cell_length_b [9.2532]
_cell_length_c [5.3272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2Ta(TiN2)3]
_chemical_formula_sum '[Sc4 Ta2 Ti6 N12]'
_cell_volume [248.1496]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.3336 0.0000 1.0
Ta Ta1 2 0.0000 0.0000 0.0000 1.0
Ti Ti2 4 0.0000 0.1706 0.5000 1.0
Ti Ti3 2 0.0000 0.5000 0.5000 1.0
N N4 8 0.2493 0.3351 0.7434 1.0
N N5 4 0.2419 0.0000 0.7384 1.0
]
|
[0.461,0.396,0.46,0.223,0.25,0.396,0.398,0.666,0.668,0.291,0.196,0.213,0.341,0.666,0.669,0.839,0.379,0.395,0.797,0.437,1.0,0.71,0.504,0.469,0.378,0.355,0.352,0.304,0.3,0.267,0.255,0.253,0.176,0.151,0.149,0.145,0.12,0.115,0.094,0.094]
|
Mattergen
|
Ce4PbAu
|
data_[Ce16Pb4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Pb 2.3300 1.8000 1.1225
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0569]
_cell_length_b [13.0124]
_cell_length_c [5.8170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ce4PbAu]
_chemical_formula_sum '[Ce16 Pb4 Au4]'
_cell_volume [635.5584]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 8 0.1216 0.1927 0.1635 1.0
Ce Ce1 8 0.2124 0.3920 0.3708 1.0
Pb Pb2 4 0.0000 0.3837 0.7500 1.0
Au Au3 4 0.0000 0.0302 0.7500 1.0
]
|
[0.342,0.342,0.401,0.383,0.357,0.414,0.369,0.388,0.406,0.525,0.47,0.425,0.521,0.504,0.437,0.655,0.655,0.692,0.305,0.672,1.0,0.775,0.561,0.504,0.426,0.384,0.344,0.34,0.278,0.271,0.216,0.212,0.208,0.196,0.17,0.168,0.157,0.155,0.14,0.14]
|
Mattergen
|
Tb2GaPPt6
|
data_[Tb4Ga2P2Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.5647]
_cell_length_b [8.5685]
_cell_length_c [8.1592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Tb2GaPPt6]
_chemical_formula_sum '[Tb4 Ga2 P2 Pt12]'
_cell_volume [389.0403]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.2356 0.2689 1.0
Ga Ga1 2 0.0000 0.5000 0.7179 1.0
P P2 2 0.0000 0.0000 0.7589 1.0
Pt Pt3 4 0.0000 0.2455 0.8812 1.0
Pt Pt4 4 0.2473 0.5000 0.4651 1.0
Pt Pt5 4 0.2497 0.0000 0.0165 1.0
]
|
[0.429,0.336,0.435,0.469,0.473,0.655,0.382,0.12,0.301,0.497,0.55,0.409,0.919,0.83,0.242,0.748,0.839,0.261,0.718,0.508,1.0,0.831,0.626,0.508,0.387,0.369,0.339,0.31,0.258,0.216,0.164,0.156,0.148,0.139,0.136,0.132,0.126,0.122,0.107,0.091]
|
Mattergen
|
K2DyYS4
|
data_[K2Dy1Y1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0224]
_cell_length_b [4.0543]
_cell_length_c [7.7339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [K2DyYS4]
_chemical_formula_sum '[K2 Dy1 Y1 S4]'
_cell_volume [209.8779]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.5000 0.5000 1.0
K K1 1 0.5000 0.0000 0.5000 1.0
Y Y2 1 0.0000 0.0000 0.0000 1.0
Dy Dy3 1 0.5000 0.5000 0.0000 1.0
S S4 2 0.2343 0.5000 0.2019 1.0
S S5 2 0.2666 0.0000 0.7983 1.0
]
|
[0.335,0.133,0.335,0.462,0.497,0.296,0.268,0.462,0.61,0.285,0.497,0.426,0.296,0.697,0.541,0.285,0.61,0.55,0.583,0.426,1.0,0.901,0.5,0.345,0.332,0.26,0.203,0.173,0.168,0.167,0.166,0.162,0.13,0.097,0.085,0.084,0.084,0.082,0.082,0.081]
|
Mattergen
|
Tm4In5Cu2
|
data_[Tm4In5Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6604]
_cell_length_b [3.5122]
_cell_length_c [9.4688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Tm4In5Cu2]
_chemical_formula_sum '[Tm4 In5 Cu2]'
_cell_volume [254.0974]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.1886 0.5000 0.8523 1.0
Tm Tm1 2 0.2198 0.5000 0.4342 1.0
In In2 2 0.1598 0.0000 0.1447 1.0
In In3 2 0.4543 0.0000 0.6701 1.0
In In4 1 0.5000 0.0000 0.0000 1.0
Cu Cu5 2 0.0703 0.0000 0.6287 1.0
]
|
[0.382,0.385,0.371,0.392,0.35,0.432,0.427,0.396,0.579,0.405,0.426,0.435,0.423,0.716,0.433,0.634,0.311,0.461,0.638,0.719,1.0,0.905,0.892,0.542,0.448,0.44,0.414,0.406,0.374,0.363,0.268,0.211,0.194,0.184,0.182,0.177,0.17,0.167,0.161,0.139]
|
Mattergen
|
NdEr3Co
|
data_[Nd1Er3Co1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Er 1.2400 1.7500 1.0300
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.2576]
_cell_length_b [5.2576]
_cell_length_c [5.2576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NdEr3Co]
_chemical_formula_sum '[Nd1 Er3 Co1]'
_cell_volume [145.3334]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.5000 0.5000 0.5000 1.0
Er Er1 3 0.0000 0.0000 0.5000 1.0
Co Co2 1 0.0000 0.0000 0.0000 1.0
]
|
[0.327,0.379,0.544,0.647,0.911,0.678,0.883,0.798,0.187,0.425,0.58,0.58,0.266,0.827,0.827,0.709,0.938,0.468,0.739,0.614,1.0,0.755,0.544,0.448,0.243,0.187,0.184,0.086,0.061,0.031,0.015,0.015,0.014,0.008,0.008,0.006,0.006,0.006,0.002,0.002]
|
Mattergen
|
CeErCo4
|
data_[Ce4Er4Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Er 1.2400 1.7500 1.0300
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0810]
_cell_length_b [7.0810]
_cell_length_c [7.0810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CeErCo4]
_chemical_formula_sum '[Ce4 Er4 Co16]'
_cell_volume [355.0468]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.2500 0.2500 0.2500 1.0
Er Er1 4 0.0000 0.0000 0.0000 1.0
Co Co2 16 0.1254 0.1254 0.6254 1.0
]
|
[0.47,0.399,0.766,0.766,0.716,0.845,0.492,0.242,0.967,0.63,0.891,0.279,0.574,0.647,0.906,0.906,-100,-100,-100,-100,1.0,0.639,0.301,0.301,0.232,0.22,0.155,0.134,0.105,0.036,0.03,0.005,0.005,0.003,0.001,0.001,-100,-100,-100,-100]
|
Mattergen
|
NaTmAs2O7
|
data_[Na2Tm2As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tm 1.2500 1.7500 1.0950
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.2076]
_cell_length_b [9.1769]
_cell_length_c [4.9941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaTmAs2O7]
_chemical_formula_sum '[Na2 Tm2 As4 O14]'
_cell_volume [322.8016]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.2476 0.0000 1.0
Tm Tm1 2 0.0000 0.6324 0.0000 1.0
As As2 4 0.2113 0.9622 0.4141 1.0
O O3 4 0.1271 0.4514 0.2848 1.0
O O4 4 0.1706 0.7987 0.2550 1.0
O O5 4 0.2445 0.5966 0.7993 1.0
O O6 2 0.0000 0.0352 0.5000 1.0
]
|
[0.296,0.291,0.31,0.176,0.356,0.245,0.215,0.574,0.354,0.5,0.484,0.619,0.418,0.44,0.446,0.707,0.615,0.395,0.426,0.755,1.0,0.792,0.745,0.736,0.485,0.335,0.32,0.253,0.247,0.245,0.19,0.147,0.142,0.141,0.14,0.134,0.127,0.126,0.111,0.11]
|
Mattergen
|
Rb2ZrInI6
|
data_[Rb12Zr6In6I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.3907]
_cell_length_b [8.3907]
_cell_length_c [50.1121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb2ZrInI6]
_chemical_formula_sum '[Rb12 Zr6 In6 I36]'
_cell_volume [3055.4383]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 6 0.0000 0.0000 0.1415 1.0
Rb Rb1 6 0.0000 0.0000 0.3102 1.0
Zr Zr2 3 -0.0000 -0.0000 0.5000 1.0
Zr Zr3 3 0.0000 0.0000 0.0000 1.0
In In4 6 0.0000 0.0000 0.4177 1.0
I I5 18 0.0045 0.5022 0.1321 1.0
I I6 18 0.0071 0.5036 0.7009 1.0
]
|
[0.306,0.29,0.479,0.35,0.118,0.141,0.336,0.391,0.609,0.236,0.167,0.577,0.357,0.775,0.421,0.284,0.338,0.137,0.275,0.54,1.0,0.505,0.485,0.453,0.328,0.322,0.296,0.212,0.196,0.186,0.178,0.166,0.153,0.136,0.132,0.125,0.125,0.122,0.121,0.119]
|
Mattergen
|
SrB2IrRh
|
data_[Sr2B4Ir2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.9232]
_cell_length_b [3.9232]
_cell_length_c [10.6421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [SrB2IrRh]
_chemical_formula_sum '[Sr2 B4 Ir2 Rh2]'
_cell_volume [163.7997]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1.0
B B1 4 0.0000 0.0000 0.3263 1.0
Ir Ir2 2 0.0000 0.5000 0.2500 1.0
Rh Rh3 2 0.0000 0.5000 0.7500 1.0
]
|
[0.406,0.185,0.374,0.514,0.269,0.649,0.69,0.881,0.359,0.526,0.379,0.55,0.863,0.75,0.988,0.588,0.652,0.962,0.779,0.541,1.0,0.594,0.317,0.289,0.269,0.262,0.238,0.213,0.179,0.155,0.154,0.14,0.114,0.093,0.082,0.069,0.063,0.056,0.049,0.042]
|
Mattergen
|
PrBiPt4
|
data_[Pr4Bi4Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Bi 2.0200 1.6000 1.0350
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.8039]
_cell_length_b [7.8039]
_cell_length_c [7.8039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PrBiPt4]
_chemical_formula_sum '[Pr4 Bi4 Pt16]'
_cell_volume [475.2595]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.2500 0.2500 0.7500 1.0
Bi Bi1 4 0.0000 0.0000 0.0000 1.0
Pt Pt2 16 0.1249 0.1249 0.3751 1.0
]
|
[0.425,0.445,0.686,0.686,0.755,0.361,0.91,0.897,0.643,0.219,0.517,0.859,0.567,0.795,0.96,0.997,0.997,0.253,0.583,0.808,1.0,0.436,0.335,0.335,0.295,0.237,0.171,0.12,0.093,0.09,0.063,0.041,0.023,0.017,0.015,0.01,0.01,0.009,0.005,0.003]
|
Mattergen
|
CdHg
|
data_[Cd4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.9510]
_cell_length_b [5.9510]
_cell_length_c [5.9969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [CdHg]
_chemical_formula_sum '[Cd4 Hg4]'
_cell_volume [212.3761]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.1936 0.1936 0.5000 1.0
Hg Hg1 4 0.1945 0.1945 0.0000 1.0
]
|
[0.334,0.374,0.331,0.506,0.476,0.808,0.717,0.287,0.591,0.478,0.804,0.781,0.83,0.688,0.741,0.643,0.982,0.982,0.537,0.716,1.0,0.935,0.875,0.806,0.766,0.468,0.33,0.275,0.236,0.221,0.203,0.175,0.144,0.109,0.099,0.096,0.083,0.083,0.082,0.079]
|
Mattergen
|
InAgHgCl4
|
data_[In4Ag4Hg4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5181]
_cell_length_b [7.7187]
_cell_length_c [10.6324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InAgHgCl4]
_chemical_formula_sum '[In4 Ag4 Hg4 Cl16]'
_cell_volume [926.6276]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0931 0.5000 0.3069 1.0
Ag Ag1 4 0.0148 0.0000 0.8754 1.0
Hg Hg2 4 0.2143 0.0000 0.1354 1.0
Cl Cl3 8 0.0460 0.2605 0.7343 1.0
Cl Cl4 4 0.1706 0.5000 0.1394 1.0
Cl Cl5 4 0.2369 0.5000 0.5423 1.0
]
|
[0.163,0.256,0.102,0.225,0.442,0.27,0.381,0.347,0.463,0.355,0.352,0.408,0.494,0.523,0.303,0.276,0.206,0.479,0.555,0.238,1.0,0.863,0.767,0.751,0.546,0.502,0.362,0.279,0.257,0.254,0.243,0.242,0.221,0.218,0.217,0.212,0.211,0.196,0.185,0.16]
|
Mattergen
|
SrCa3Zn8
|
data_[Sr3Ca9Zn24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.5500]
_cell_length_b [5.5500]
_cell_length_c [28.5195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SrCa3Zn8]
_chemical_formula_sum '[Sr3 Ca9 Zn24]'
_cell_volume [760.7875]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.0000 0.1248 1.0
Ca Ca1 3 0.0000 0.0000 0.5008 1.0
Ca Ca2 3 0.0000 0.0000 0.6256 1.0
Ca Ca3 3 0.0000 0.0000 0.9988 1.0
Zn Zn4 9 0.0022 0.5011 0.5638 1.0
Zn Zn5 9 0.1676 0.3352 0.3945 1.0
Zn Zn6 3 0.0000 0.0000 0.3116 1.0
Zn Zn7 3 0.0000 0.0000 0.8135 1.0
]
|
[0.417,0.44,0.407,0.422,0.724,0.421,0.75,0.217,0.671,0.678,0.347,0.506,0.358,0.89,0.661,0.882,0.207,0.866,0.902,0.632,1.0,0.735,0.531,0.483,0.287,0.278,0.26,0.248,0.229,0.224,0.199,0.191,0.183,0.166,0.121,0.099,0.09,0.088,0.08,0.066]
|
Mattergen
|
Rb3Dy3HoTe8
|
data_[Rb9Dy9Ho3Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Dy 1.2200 1.7500 1.1310
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.8106]
_cell_length_b [8.8106]
_cell_length_c [26.5348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb3Dy3HoTe8]
_chemical_formula_sum '[Rb9 Dy9 Ho3 Te24]'
_cell_volume [1783.8599]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 9 0.0000 0.5000 0.5000 1.0
Dy Dy1 9 0.0000 0.5000 0.0000 1.0
Ho Ho2 3 0.0000 0.0000 0.0000 1.0
Te Te3 18 0.0012 0.5006 0.2670 1.0
Te Te4 6 0.0000 0.0000 0.2666 1.0
]
|
[0.3,0.111,0.455,0.399,0.37,0.553,0.737,0.494,0.618,0.658,0.792,0.47,0.755,0.829,0.856,0.598,0.689,0.453,0.867,0.775,1.0,0.463,0.357,0.349,0.195,0.185,0.154,0.133,0.098,0.095,0.093,0.088,0.084,0.06,0.052,0.05,0.049,0.048,0.046,0.046]
|
Mattergen
|
HoPPd
|
data_[Ho4P4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8955]
_cell_length_b [4.0035]
_cell_length_c [7.7437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoPPd]
_chemical_formula_sum '[Ho4 P4 Pd4]'
_cell_volume [213.7724]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0289 0.2500 0.3132 1.0
P P1 4 0.2474 0.7500 0.1227 1.0
Pd Pd2 4 0.1483 0.2500 0.9385 1.0
]
|
[0.403,0.386,0.381,0.413,0.503,0.463,0.278,0.387,0.749,0.455,0.667,0.287,0.697,0.314,0.649,0.486,0.487,0.662,0.819,0.51,1.0,0.955,0.5,0.472,0.402,0.374,0.323,0.314,0.313,0.264,0.235,0.156,0.148,0.143,0.142,0.133,0.131,0.126,0.12,0.114]
|
Mattergen
|
Li3Ce3AlSe8
|
data_[Li6Ce6Al2Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4191]
_cell_length_b [8.3591]
_cell_length_c [6.7665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Ce3AlSe8]
_chemical_formula_sum '[Li6 Ce6 Al2 Se16]'
_cell_volume [758.8520]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.5000 1.0
Li Li1 2 0.0000 0.0000 0.0000 1.0
Ce Ce2 4 0.2500 0.2500 0.0000 1.0
Ce Ce3 2 0.0000 0.5000 0.5000 1.0
Al Al4 2 0.0000 0.0000 0.5000 1.0
Se Se5 8 0.0791 0.2211 0.7199 1.0
Se Se6 4 0.1655 0.0000 0.2576 1.0
Se Se7 4 0.1723 0.5000 0.2503 1.0
]
|
[0.314,0.41,0.511,0.209,0.205,0.406,0.333,0.278,0.415,0.481,0.317,0.407,0.412,0.328,0.508,0.603,0.424,0.65,0.812,0.529,1.0,0.88,0.684,0.678,0.659,0.524,0.493,0.453,0.388,0.37,0.32,0.248,0.209,0.197,0.196,0.186,0.186,0.181,0.155,0.15]
|
Mattergen
|
Sm2TlN
|
data_[Sm6Tl3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6477]
_cell_length_b [3.6477]
_cell_length_c [24.2796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm2TlN]
_chemical_formula_sum '[Sm6 Tl3 N3]'
_cell_volume [279.7750]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 6 0.0000 0.0000 0.2233 1.0
Tl Tl1 3 0.0000 0.0000 0.0000 1.0
N N2 3 -0.0000 -0.0000 0.5000 1.0
]
|
[0.355,0.376,0.556,0.682,0.317,0.369,0.458,0.637,0.673,0.677,0.914,0.686,0.926,0.525,0.883,0.918,0.651,0.742,0.976,0.775,1.0,0.712,0.374,0.371,0.368,0.352,0.196,0.181,0.16,0.14,0.135,0.13,0.114,0.101,0.071,0.06,0.052,0.047,0.046,0.046]
|
Mattergen
|
PrCdAg
|
data_[Pr3Cd3Ag3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.1047]
_cell_length_b [8.1047]
_cell_length_c [4.0286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [PrCdAg]
_chemical_formula_sum '[Pr3 Cd3 Ag3]'
_cell_volume [229.1742]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 3 0.0000 0.5944 0.0000 1.0
Cd Cd1 3 0.0000 0.2615 0.5000 1.0
Ag Ag2 2 0.3333 0.6667 0.5000 1.0
Ag Ag3 1 0.0000 0.0000 0.0000 1.0
]
|
[0.348,0.376,0.375,0.428,0.69,0.452,0.5,0.674,0.638,0.58,0.518,0.79,0.743,0.843,0.827,0.98,0.886,0.79,0.282,0.962,1.0,0.886,0.464,0.448,0.339,0.255,0.235,0.225,0.196,0.138,0.131,0.108,0.089,0.081,0.079,0.07,0.069,0.06,0.05,0.05]
|
Mattergen
|
RbTlS2
|
data_[Rb1Tl1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4860]
_cell_length_b [5.3062]
_cell_length_c [5.9992]
_cell_angle_alpha [83.4378]
_cell_angle_beta [70.5845]
_cell_angle_gamma [88.2656]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbTlS2]
_chemical_formula_sum '[Rb1 Tl1 S2]'
_cell_volume [133.7944]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.7101 0.5400 0.5599 1.0
Tl Tl1 1 0.0235 0.0135 0.0259 1.0
S S2 1 0.2449 0.0789 0.4651 1.0
S S3 1 0.4486 0.3364 0.1560 1.0
]
|
[0.299,0.271,0.242,0.295,0.354,0.187,0.301,0.337,0.241,0.378,0.175,0.447,0.233,0.354,0.384,0.494,0.42,0.317,0.377,0.513,1.0,0.948,0.758,0.699,0.596,0.533,0.499,0.479,0.469,0.439,0.386,0.383,0.362,0.361,0.348,0.269,0.256,0.216,0.201,0.192]
|
Mattergen
|
MoOF3
|
data_[Mo4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.8403]
_cell_length_b [5.6375]
_cell_length_c [5.5846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MoOF3]
_chemical_formula_sum '[Mo4 O4 F12]'
_cell_volume [278.3226]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.0000 0.2236 0.2500 1.0
O O1 4 0.0000 0.0000 0.0000 1.0
F F2 8 0.2112 0.2835 0.2500 1.0
F F3 4 0.0000 0.5000 0.0000 1.0
]
|
[0.273,0.223,0.508,0.423,0.454,0.634,0.7,0.356,0.587,0.56,0.353,0.582,0.846,0.459,0.842,0.904,0.587,0.679,0.803,0.585,1.0,0.363,0.206,0.139,0.134,0.133,0.115,0.113,0.113,0.11,0.097,0.091,0.053,0.045,0.041,0.039,0.038,0.037,0.034,0.032]
|
Mattergen
|
Tl(AgSe)3
|
data_[Tl6Ag18Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.4786]
_cell_length_b [7.4786]
_cell_length_c [22.6483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl(AgSe)3]
_chemical_formula_sum '[Tl6 Ag18 Se18]'
_cell_volume [1097.0123]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 6 0.0000 0.0000 0.3338 1.0
Ag Ag1 18 0.0029 0.3276 0.1294 1.0
Se Se2 18 0.0040 0.3450 0.9174 1.0
]
|
[0.296,0.375,0.465,0.482,0.609,0.158,0.861,0.792,0.687,0.559,0.175,0.624,0.749,0.849,0.856,0.396,0.232,0.895,0.605,0.742,1.0,0.865,0.824,0.556,0.209,0.205,0.188,0.186,0.185,0.174,0.168,0.151,0.142,0.132,0.125,0.095,0.089,0.087,0.082,0.065]
|
Mattergen
|
BaLa(MgSn)2
|
data_[Ba1La1Mg2Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.0711]
_cell_length_b [5.0711]
_cell_length_c [8.4026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [BaLa(MgSn)2]
_chemical_formula_sum '[Ba1 La1 Mg2 Sn2]'
_cell_volume [187.1330]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1.0
La La1 1 0.0000 0.0000 0.5000 1.0
Mg Mg2 2 0.3333 0.6667 0.3033 1.0
Sn Sn3 2 0.3333 0.6667 0.7225 1.0
]
|
[0.327,0.393,0.254,0.519,0.666,0.632,0.225,0.916,0.706,0.423,0.887,0.478,0.832,0.473,0.784,0.628,0.533,0.117,0.726,0.906,1.0,0.592,0.309,0.281,0.268,0.209,0.114,0.111,0.109,0.101,0.08,0.079,0.068,0.064,0.062,0.057,0.057,0.045,0.044,0.043]
|
Mattergen
|
Sn7(SI3)2
|
data_[Sn14S4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6630]
_cell_length_b [4.4660]
_cell_length_c [17.9802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn7(SI3)2]
_chemical_formula_sum '[Sn14 S4 I12]'
_cell_volume [1096.5523]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1007 0.5000 0.9476 1.0
Sn Sn1 4 0.1251 0.5000 0.4732 1.0
Sn Sn2 4 0.2194 0.0000 0.2786 1.0
Sn Sn3 2 0.0000 0.0000 0.0000 1.0
S S4 4 0.1951 0.0000 0.4195 1.0
I I5 4 0.0532 0.5000 0.2406 1.0
I I6 4 0.1140 0.0000 0.6253 1.0
I I7 4 0.2490 0.0000 0.8808 1.0
]
|
[0.303,0.278,0.449,0.309,0.352,0.357,0.267,0.32,0.332,0.34,0.421,0.398,0.513,0.483,0.534,0.501,0.429,0.73,0.316,0.332,1.0,0.294,0.286,0.27,0.247,0.176,0.164,0.16,0.139,0.119,0.118,0.113,0.106,0.104,0.1,0.092,0.087,0.086,0.077,0.077]
|
Mattergen
|
Rb2NaSnF5
|
data_[Rb8Na4Sn4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9615]
_cell_length_b [17.0456]
_cell_length_c [11.0115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Rb2NaSnF5]
_chemical_formula_sum '[Rb8 Na4 Sn4 F20]'
_cell_volume [743.5606]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1233 0.6753 1.0
Rb Rb1 4 0.0000 0.1412 0.3019 1.0
Na Na2 4 0.0000 0.2233 0.0281 1.0
Sn Sn3 4 0.0000 0.4572 0.4705 1.0
F F4 4 0.0000 0.0910 0.0381 1.0
F F5 4 0.0000 0.2823 0.6514 1.0
F F6 4 0.0000 0.3456 0.3867 1.0
F F7 4 0.0000 0.3507 0.9898 1.0
F F8 4 0.0000 0.4942 0.2822 1.0
]
|
[0.314,0.294,0.305,0.476,0.374,0.362,0.249,0.318,0.509,0.294,0.213,0.115,0.584,0.386,0.596,0.562,0.637,0.447,0.803,0.556,1.0,0.701,0.661,0.569,0.484,0.463,0.397,0.394,0.329,0.309,0.293,0.257,0.219,0.205,0.201,0.196,0.18,0.171,0.168,0.167]
|
Mattergen
|
Pr4Nd2SmY2
|
data_[Pr8Nd4Sm2Y4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nd 1.1400 1.8500 1.2765
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.5812]
_cell_length_b [5.1740]
_cell_length_c [8.2641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr4Nd2SmY2]
_chemical_formula_sum '[Pr8 Nd4 Sm2 Y4]'
_cell_volume [630.8535]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0548 0.5000 0.3297 1.0
Pr Pr1 4 0.2217 0.0000 0.3304 1.0
Nd Nd2 4 0.1113 0.0000 0.6691 1.0
Sm Sm3 2 0.0000 0.0000 0.0000 1.0
Y Y4 4 0.1672 0.5000 0.9998 1.0
]
|
[0.33,0.332,0.382,0.384,0.385,0.551,0.553,0.652,0.654,0.655,0.657,0.657,0.658,0.686,0.548,0.689,0.553,0.89,0.894,0.896,1.0,0.986,0.339,0.335,0.332,0.239,0.238,0.144,0.143,0.142,0.141,0.141,0.14,0.124,0.122,0.121,0.119,0.058,0.057,0.057]
|
Mattergen
|
CsCe2AgSe5
|
data_[Cs4Ce8Ag4Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ce 1.1200 1.8500 1.0800
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.1487]
_cell_length_b [8.1487]
_cell_length_c [15.6121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [CsCe2AgSe5]
_chemical_formula_sum '[Cs4 Ce8 Ag4 Se20]'
_cell_volume [1036.6650]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.2500 1.0
Ce Ce1 8 0.1639 0.3361 0.0000 1.0
Ag Ag2 4 0.0000 0.5000 0.2500 1.0
Se Se3 16 0.1434 0.3566 0.6156 1.0
Se Se4 4 0.0000 0.0000 0.0000 1.0
]
|
[0.333,0.422,0.274,0.387,0.345,0.432,0.408,0.353,0.126,0.517,0.556,0.66,0.562,0.766,0.253,0.512,0.619,0.712,0.548,0.786,1.0,0.776,0.611,0.478,0.298,0.27,0.243,0.242,0.235,0.232,0.202,0.185,0.18,0.175,0.169,0.152,0.151,0.143,0.139,0.137]
|
Mattergen
|
HoGa3Cu
|
data_[Ho2Ga6Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4902]
_cell_length_b [5.7296]
_cell_length_c [5.6117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HoGa3Cu]
_chemical_formula_sum '[Ho2 Ga6 Cu2]'
_cell_volume [176.4350]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.3451 0.7500 0.3318 1.0
Ga Ga1 4 0.1525 0.5055 0.8238 1.0
Ga Ga2 2 0.4326 0.2500 0.1590 1.0
Cu Cu3 2 0.1375 0.2500 0.4656 1.0
]
|
[0.435,0.432,0.437,0.41,0.393,0.405,0.396,0.391,0.4,0.43,0.403,0.347,0.724,0.675,0.597,0.679,0.541,0.355,0.246,0.859,1.0,0.632,0.607,0.579,0.466,0.402,0.381,0.363,0.335,0.328,0.283,0.209,0.196,0.166,0.165,0.159,0.155,0.152,0.139,0.13]
|
Mattergen
|
CeTlCuS4
|
data_[Ce2Tl2Cu2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9987]
_cell_length_b [5.2613]
_cell_length_c [9.5130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1376]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CeTlCuS4]
_chemical_formula_sum '[Ce2 Tl2 Cu2 S8]'
_cell_volume [336.4881]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.2785 0.7500 0.5602 1.0
Tl Tl1 2 0.2722 0.7500 0.0357 1.0
Cu Cu2 2 0.2498 0.2500 0.3173 1.0
S S3 4 0.0066 0.0475 0.6980 1.0
S S4 2 0.4073 0.2500 0.5630 1.0
S S5 2 0.4591 0.2500 0.1745 1.0
]
|
[0.294,0.238,0.35,0.314,0.379,0.485,0.481,0.295,0.458,0.216,0.294,0.287,0.421,0.439,0.279,0.368,0.488,0.498,0.577,0.644,1.0,0.954,0.69,0.617,0.478,0.444,0.43,0.402,0.371,0.357,0.323,0.315,0.287,0.287,0.261,0.23,0.225,0.202,0.2,0.182]
|
Mattergen
|
Li2MgRh
|
data_[Li2Mg1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7963]
_cell_length_b [3.7963]
_cell_length_c [4.2650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li2MgRh]
_chemical_formula_sum '[Li2 Mg1 Rh1]'
_cell_volume [61.4667]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.0000 1.0
Mg Mg1 1 0.5000 0.5000 0.5000 1.0
Rh Rh2 1 0.0000 0.0000 0.5000 1.0
]
|
[0.441,0.231,0.26,0.351,0.371,0.587,0.533,0.611,0.93,0.732,0.471,0.65,0.544,0.841,0.6,0.788,0.823,0.95,0.888,0.779,1.0,0.995,0.644,0.6,0.594,0.313,0.288,0.275,0.216,0.216,0.207,0.202,0.173,0.142,0.129,0.113,0.111,0.103,0.09,0.089]
|
Mattergen
|
SmSn2
|
data_[Sm4Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4905]
_cell_length_b [16.6458]
_cell_length_c [4.4135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SmSn2]
_chemical_formula_sum '[Sm4 Sn8]'
_cell_volume [329.9011]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0992 0.7500 1.0
Sn Sn1 4 0.0000 0.2513 0.2500 1.0
Sn Sn2 4 0.0000 0.4379 0.7500 1.0
]
|
[0.363,0.359,0.446,0.454,0.759,0.77,0.652,0.583,0.589,0.642,0.762,0.426,0.284,0.595,0.63,0.773,0.372,0.961,0.972,0.946,1.0,0.199,0.157,0.149,0.124,0.119,0.105,0.103,0.1,0.095,0.094,0.063,0.052,0.044,0.041,0.041,0.039,0.033,0.032,0.031]
|
Mattergen
|
BaZnNi
|
data_[Ba1Zn1Ni1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.3452]
_cell_length_b [4.3452]
_cell_length_c [4.6775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [BaZnNi]
_chemical_formula_sum '[Ba1 Zn1 Ni1]'
_cell_volume [76.4846]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1.0
Zn Zn1 1 0.6667 0.3333 0.5000 1.0
Ni Ni2 1 0.3333 0.6667 0.5000 1.0
]
|
[0.339,0.462,0.644,0.582,0.767,0.428,0.719,0.263,0.983,0.843,0.888,0.507,0.917,0.875,0.538,0.705,0.729,0.97,0.211,0.512,1.0,0.381,0.278,0.212,0.183,0.159,0.111,0.093,0.084,0.061,0.061,0.033,0.016,0.015,0.014,0.013,0.012,0.006,0.001,0.0]
|
Mattergen
|
Sr2GePd6Pb
|
data_[Sr4Ge2Pd12Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2348]
_cell_length_b [5.6840]
_cell_length_c [8.7217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.0782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2GePd6Pb]
_chemical_formula_sum '[Sr4 Ge2 Pd12 Pb2]'
_cell_volume [457.2125]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2474 0.5000 0.2763 1.0
Ge Ge1 2 0.0000 0.0000 0.0000 1.0
Pd Pd2 8 0.0111 0.2490 0.7762 1.0
Pd Pd3 4 0.2465 0.0000 0.0981 1.0
Pb Pb4 2 0.0000 0.5000 0.5000 1.0
]
|
[0.42,0.434,0.431,0.312,0.161,0.207,0.457,0.413,0.293,0.214,0.467,0.483,0.305,0.63,0.603,0.461,0.497,0.423,0.528,0.88,1.0,0.828,0.583,0.554,0.508,0.495,0.477,0.469,0.436,0.42,0.403,0.376,0.353,0.32,0.305,0.237,0.23,0.229,0.229,0.208]
|
Mattergen
|
BaPOs
|
data_[Ba2P2Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0945]
_cell_length_b [4.0945]
_cell_length_c [9.8520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaPOs]
_chemical_formula_sum '[Ba2 P2 Os2]'
_cell_volume [165.1658]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.7903 1.0
P P1 2 0.0000 0.5000 0.3802 1.0
Os Os2 2 0.0000 0.0000 0.5000 1.0
]
|
[0.1,0.4,0.358,0.302,0.492,0.261,0.628,0.585,0.844,0.315,0.503,0.389,0.652,0.405,0.715,0.926,0.82,0.539,0.791,0.462,1.0,0.451,0.261,0.173,0.17,0.167,0.155,0.114,0.105,0.087,0.082,0.077,0.064,0.062,0.056,0.051,0.05,0.047,0.047,0.045]
|
Mattergen
|
Rb3Zr(BiTe3)2
|
data_[Rb6Zr2Bi4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9590]
_cell_length_b [13.8078]
_cell_length_c [8.8151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3Zr(BiTe3)2]
_chemical_formula_sum '[Rb6 Zr2 Bi4 Te12]'
_cell_volume [923.6156]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1728 0.5000 1.0
Rb Rb1 2 0.0000 0.5000 0.5000 1.0
Zr Zr2 2 0.0000 0.0000 0.0000 1.0
Bi Bi3 4 0.0000 0.3342 0.0000 1.0
Te Te4 8 0.2213 0.8431 0.1938 1.0
Te Te5 4 0.2472 0.0000 0.8038 1.0
]
|
[0.294,0.294,0.117,0.435,0.404,0.435,0.532,0.373,0.404,0.507,0.533,0.606,0.373,0.706,0.705,0.706,0.789,0.478,0.508,0.606,1.0,0.5,0.487,0.379,0.312,0.19,0.189,0.161,0.156,0.103,0.094,0.094,0.081,0.078,0.077,0.077,0.06,0.054,0.051,0.047]
|
Mattergen
|
Na3Er2MnTe6
|
data_[Na6Er4Mn2Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4498]
_cell_length_b [12.9840]
_cell_length_c [7.9475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Er2MnTe6]
_chemical_formula_sum '[Na6 Er4 Mn2 Te12]'
_cell_volume [730.1931]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1708 0.5000 1.0
Na Na1 2 0.0000 0.5000 0.5000 1.0
Er Er2 4 0.0000 0.3333 0.0000 1.0
Mn Mn3 2 0.0000 0.0000 0.0000 1.0
Te Te4 8 0.2333 0.1579 0.2240 1.0
Te Te5 4 0.2370 0.0000 0.7813 1.0
]
|
[0.318,0.13,0.319,0.444,0.466,0.445,0.571,0.464,0.408,0.658,0.574,0.536,0.268,0.562,0.758,0.761,0.278,0.409,0.731,0.763,1.0,0.554,0.484,0.358,0.346,0.184,0.179,0.178,0.13,0.11,0.09,0.089,0.087,0.085,0.074,0.073,0.072,0.071,0.069,0.067]
|
Mattergen
|
Cs3KAu
|
data_[Cs3K1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [5.0780]
_cell_length_b [7.3786]
_cell_length_c [10.2802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Cs3KAu]
_chemical_formula_sum '[Cs3 K1 Au1]'
_cell_volume [385.1826]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.2471 1.0
Cs Cs1 1 0.5000 0.5000 0.0000 1.0
K K2 1 0.5000 0.5000 0.5000 1.0
Au Au3 1 0.5000 0.0000 0.0000 1.0
]
|
[0.096,0.274,0.386,0.268,0.133,0.217,0.305,0.477,0.481,0.347,0.234,0.236,0.622,0.388,0.631,0.393,0.285,0.694,0.701,0.561,1.0,0.944,0.771,0.498,0.482,0.322,0.294,0.213,0.208,0.207,0.2,0.196,0.194,0.19,0.185,0.184,0.18,0.138,0.135,0.131]
|
Mattergen
|
Tb4Ho3Cd2
|
data_[Tb8Ho6Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6597]
_cell_length_b [4.8592]
_cell_length_c [7.7403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb4Ho3Cd2]
_chemical_formula_sum '[Tb8 Ho6 Cd4]'
_cell_volume [521.7264]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0555 0.5000 0.3326 1.0
Tb Tb1 4 0.2209 0.0000 0.3200 1.0
Ho Ho2 4 0.1139 0.0000 0.6741 1.0
Ho Ho3 2 0.0000 0.0000 0.0000 1.0
Cd Cd4 4 0.1655 0.5000 0.9970 1.0
]
|
[0.352,0.354,0.409,0.411,0.409,0.591,0.591,0.7,0.703,0.704,0.705,0.7,0.704,0.736,0.587,0.74,0.592,0.967,0.97,0.962,1.0,0.985,0.337,0.332,0.33,0.233,0.228,0.138,0.136,0.136,0.135,0.133,0.131,0.117,0.117,0.115,0.114,0.058,0.058,0.056]
|
Mattergen
|
RbNi3(CO3)4
|
data_[Rb3Ni9C12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.5944]
_cell_length_b [9.5944]
_cell_length_c [8.3516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [RbNi3(CO3)4]
_chemical_formula_sum '[Rb3 Ni9 C12 O36]'
_cell_volume [665.7817]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.0000 0.0000 1.0
Ni Ni1 9 0.0000 0.5464 0.0000 1.0
C C2 9 0.0000 0.4544 0.5000 1.0
C C3 3 0.0000 0.0000 0.5000 1.0
O O4 18 0.0042 0.2100 0.2144 1.0
O O5 9 0.0000 0.5924 0.5000 1.0
O O6 9 0.0000 0.8647 0.5000 1.0
]
|
[0.337,0.266,0.499,0.542,0.558,0.417,0.338,0.5,0.641,0.206,0.678,0.451,0.666,0.545,0.702,0.415,0.944,0.944,0.885,0.703,1.0,0.387,0.205,0.188,0.186,0.168,0.138,0.105,0.082,0.073,0.071,0.055,0.051,0.05,0.049,0.049,0.049,0.049,0.048,0.048]
|
Mattergen
|
LiGaSnCl6
|
data_[Li1Ga1Sn1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.4533]
_cell_length_b [6.4533]
_cell_length_c [6.1269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [LiGaSnCl6]
_chemical_formula_sum '[Li1 Ga1 Sn1 Cl6]'
_cell_volume [220.9744]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.5000 1.0
Ga Ga1 1 0.3333 0.6667 0.5000 1.0
Sn Sn2 1 0.6667 0.3333 0.0000 1.0
Cl Cl3 6 0.0379 0.3513 0.7247 1.0
]
|
[0.239,0.451,0.348,0.505,0.176,0.543,0.392,0.371,0.686,0.726,0.704,0.356,0.953,0.527,0.904,0.619,0.307,0.585,0.59,0.842,1.0,0.566,0.452,0.298,0.285,0.259,0.249,0.138,0.132,0.121,0.115,0.111,0.11,0.106,0.095,0.093,0.076,0.069,0.06,0.06]
|
Mattergen
|
Sm2TmPd
|
data_[Sm8Tm4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tm 1.2500 1.7500 1.0950
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8170]
_cell_length_b [12.1243]
_cell_length_c [9.6738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sm2TmPd]
_chemical_formula_sum '[Sm8 Tm4 Pd4]'
_cell_volume [447.6911]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.0000 0.3651 0.5600 1.0
Tm Tm1 4 0.0000 0.0712 0.7500 1.0
Pd Pd2 4 0.0000 0.2389 0.2500 1.0
]
|
[0.342,0.373,0.349,0.414,0.358,0.646,0.388,0.529,0.647,0.344,0.65,0.589,0.415,0.543,0.905,0.327,0.413,0.671,0.785,0.635,1.0,0.947,0.759,0.37,0.331,0.33,0.302,0.268,0.265,0.262,0.22,0.176,0.175,0.163,0.157,0.149,0.142,0.122,0.108,0.103]
|
Mattergen
|
RbLi2YI6
|
data_[Rb3Li6Y3I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.9642]
_cell_length_b [7.9642]
_cell_length_c [21.8542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [RbLi2YI6]
_chemical_formula_sum '[Rb3 Li6 Y3 I18]'
_cell_volume [1200.4733]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.0000 0.1968 1.0
Li Li1 3 0.0000 0.0000 0.4851 1.0
Li Li2 3 0.0000 0.0000 0.9945 1.0
Y Y3 3 0.0000 0.0000 0.6752 1.0
I I4 9 0.0019 0.3262 0.4109 1.0
I I5 9 0.0068 0.5840 0.2523 1.0
]
|
[0.283,0.37,0.485,0.272,0.435,0.301,0.526,0.748,0.23,0.291,0.341,0.169,0.519,0.368,0.562,0.248,0.53,0.425,0.668,0.15,1.0,0.386,0.241,0.237,0.232,0.22,0.155,0.137,0.113,0.096,0.094,0.092,0.091,0.08,0.074,0.073,0.071,0.069,0.068,0.067]
|
Mattergen
|
LiNdDySi
|
data_[Li4Nd4Dy4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1568]
_cell_length_b [7.1568]
_cell_length_c [7.1568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiNdDySi]
_chemical_formula_sum '[Li4 Nd4 Dy4 Si4]'
_cell_volume [366.5640]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1.0
Nd Nd1 4 0.2500 0.2500 0.7500 1.0
Dy Dy2 4 0.2500 0.2500 0.2500 1.0
Si Si3 4 0.0000 0.0000 0.0000 1.0
]
|
[0.394,0.276,0.708,0.64,0.487,0.567,0.954,0.895,0.895,0.834,0.239,0.465,0.622,0.88,0.756,0.756,0.999,-100,-100,-100,1.0,0.794,0.364,0.32,0.239,0.177,0.162,0.152,0.152,0.113,0.018,0.009,0.004,0.003,0.003,0.003,0.001,-100,-100,-100]
|
Mattergen
|
K2Ce2RhS6
|
data_[K4Ce4Rh2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
Rh 2.2800 1.3500 0.7450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8414]
_cell_length_b [11.4785]
_cell_length_c [7.9283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6784]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ce2RhS6]
_chemical_formula_sum '[K4 Ce4 Rh2 S12]'
_cell_volume [596.4139]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1716 0.0000 1.0
Ce Ce1 4 0.0000 0.3319 0.5000 1.0
Rh Rh2 2 0.0000 0.0000 0.5000 1.0
S S3 8 0.2178 0.1501 0.6920 1.0
S S4 4 0.2290 0.0000 0.3102 1.0
]
|
[0.129,0.345,0.339,0.463,0.515,0.3,0.429,0.309,0.26,0.458,0.528,0.639,0.424,0.577,0.293,0.302,0.537,0.533,0.546,0.533,1.0,0.569,0.289,0.192,0.176,0.161,0.149,0.143,0.139,0.105,0.082,0.081,0.08,0.075,0.074,0.074,0.063,0.059,0.052,0.051]
|
Mattergen
|
Rb2CuTe2
|
data_[Rb4Cu2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.0183]
_cell_length_b [8.3289]
_cell_length_c [10.8045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Rb2CuTe2]
_chemical_formula_sum '[Rb4 Cu2 Te4]'
_cell_volume [361.6040]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.1964 1.0
Cu Cu1 2 0.0000 0.0000 0.0000 1.0
Te Te2 4 0.0000 0.2870 0.5000 1.0
]
|
[0.356,0.3,0.3,0.478,0.588,0.371,0.182,0.369,0.33,0.273,0.501,0.593,0.149,0.593,0.483,0.262,0.681,0.881,0.635,0.991,1.0,0.532,0.486,0.479,0.417,0.389,0.351,0.238,0.222,0.213,0.189,0.159,0.159,0.14,0.133,0.131,0.121,0.114,0.097,0.096]
|
Mattergen
|
TbCu2Bi2(TeO2)2
|
data_[Tb2Cu4Bi4Te4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9494]
_cell_length_b [3.9494]
_cell_length_c [26.6886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [TbCu2Bi2(TeO2)2]
_chemical_formula_sum '[Tb2 Cu4 Bi4 Te4 O8]'
_cell_volume [416.2794]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.0000 0.0000 1.0
Cu Cu1 4 0.0000 0.5000 0.2500 1.0
Bi Bi2 4 0.0000 0.0000 0.4062 1.0
Te Te3 4 0.0000 0.0000 0.1848 1.0
O O4 8 0.0000 0.5000 0.0521 1.0
]
|
[0.312,0.608,0.523,0.511,0.356,0.363,0.955,0.387,0.913,0.709,0.745,0.631,0.824,0.699,0.364,0.843,0.373,0.451,0.646,0.975,1.0,0.319,0.312,0.223,0.217,0.113,0.109,0.089,0.072,0.071,0.071,0.068,0.066,0.061,0.059,0.059,0.058,0.054,0.054,0.054]
|
Mattergen
|
LiLa2CuN
|
data_[Li1La2Cu1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0957]
_cell_length_b [5.0957]
_cell_length_c [4.0148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiLa2CuN]
_chemical_formula_sum '[Li1 La2 Cu1 N1]'
_cell_volume [104.2473]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.5000 1.0
La La1 2 0.0000 0.5000 0.0000 1.0
Cu Cu2 1 0.5000 0.5000 0.5000 1.0
N N3 1 0.0000 0.0000 0.0000 1.0
]
|
[0.371,0.391,0.69,0.275,0.246,0.65,0.467,0.563,0.78,0.502,0.843,0.622,0.58,0.314,0.946,0.935,0.635,0.841,0.828,0.993,1.0,0.507,0.333,0.328,0.291,0.225,0.213,0.176,0.128,0.124,0.092,0.092,0.09,0.087,0.076,0.07,0.069,0.063,0.054,0.052]
|
Mattergen
|
HoSiPd2
|
data_[Ho4Si4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Si 1.9000 1.1000 0.5400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3413]
_cell_length_b [6.9800]
_cell_length_c [5.5392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoSiPd2]
_chemical_formula_sum '[Ho4 Si4 Pd8]'
_cell_volume [283.8434]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0278 0.7500 0.3555 1.0
Si Si1 4 0.1226 0.2500 0.1452 1.0
Pd Pd2 8 0.1773 0.5509 0.9059 1.0
]
|
[0.411,0.394,0.363,0.355,0.448,0.385,0.435,0.489,0.719,0.468,0.483,0.227,0.863,0.584,0.719,0.305,0.874,0.692,0.583,0.643,1.0,0.919,0.76,0.737,0.72,0.516,0.424,0.387,0.363,0.354,0.282,0.231,0.193,0.177,0.175,0.172,0.159,0.147,0.143,0.138]
|
Mattergen
|
Sr(BiPt)4
|
data_[Sr2Bi8Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [9.3747]
_cell_length_b [9.3747]
_cell_length_c [5.5972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Sr(BiPt)4]
_chemical_formula_sum '[Sr2 Bi8 Pt8]'
_cell_volume [491.9100]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1.0
Bi Bi1 8 0.1200 0.6470 0.4018 1.0
Pt Pt2 8 0.1403 0.7026 0.9006 1.0
]
|
[0.335,0.148,0.371,0.482,0.424,0.21,0.659,0.659,0.427,0.531,0.454,0.48,0.576,0.43,0.774,0.77,0.477,0.495,0.925,0.355,1.0,0.612,0.606,0.6,0.308,0.248,0.23,0.23,0.225,0.218,0.207,0.2,0.165,0.147,0.113,0.106,0.104,0.1,0.093,0.085]
|
Mattergen
|
Ba2CdHg
|
data_[Ba2Cd1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.9945]
_cell_length_b [5.9945]
_cell_length_c [4.2839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba2CdHg]
_chemical_formula_sum '[Ba2 Cd1 Hg1]'
_cell_volume [153.9363]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.5000 1.0
Cd Cd1 1 0.5000 0.5000 0.0000 1.0
Hg Hg2 1 0.0000 0.0000 0.0000 1.0
]
|
[0.329,0.331,0.587,0.583,0.474,0.684,0.945,0.949,0.952,0.469,0.772,0.779,0.78,0.864,0.688,0.164,0.284,0.441,0.371,0.61,1.0,0.493,0.395,0.201,0.185,0.124,0.104,0.103,0.103,0.096,0.087,0.085,0.085,0.064,0.061,0.05,0.03,0.021,0.016,0.009]
|
Mattergen
|
PrSm2YTe6
|
data_[Pr3Sm6Y3Te18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8668]
_cell_length_b [7.8668]
_cell_length_c [21.4035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [PrSm2YTe6]
_chemical_formula_sum '[Pr3 Sm6 Y3 Te18]'
_cell_volume [1147.1165]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 3 0.0000 0.0000 0.8198 1.0
Sm Sm1 3 0.0000 0.0000 0.0096 1.0
Sm Sm2 3 0.0000 0.0000 0.5120 1.0
Y Y3 3 0.0000 0.0000 0.3229 1.0
Te Te4 9 0.0059 0.3177 0.9169 1.0
Te Te5 9 0.0314 0.6733 0.0822 1.0
]
|
[0.287,0.377,0.441,0.171,0.591,0.495,0.235,0.76,0.346,0.741,0.431,0.533,0.711,0.493,0.8,0.733,0.679,0.569,0.687,0.838,1.0,0.879,0.599,0.307,0.232,0.227,0.217,0.198,0.195,0.182,0.164,0.158,0.117,0.094,0.086,0.075,0.075,0.075,0.072,0.071]
|
Subsets and Splits
TiO2 XRD Data
Retrieves all records from the dataset where the "Reduced Formula" is 'TiO2', providing a basic filter on a specific material.