ids
stringlengths 4
10
| material_id
stringlengths 4
10
| pretty_formula
stringlengths 1
17
| cif
stringlengths 689
1.73k
| cif.conv
stringlengths 696
5.07k
| pos
listlengths 1
20
| cell
listlengths 3
3
| atomic_numbers
listlengths 1
20
| pbc
listlengths 3
3
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
11.8
| e_above_hull
float64 0
0.08
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| elements
listlengths 1
7
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1184696
|
mp-1184696
|
Ho5Mg
|
# generated using pymatgen
data_Ho5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56370671
_cell_length_b 6.56370671
_cell_length_c 6.56370708
_cell_angle_alpha 55.44025047
_cell_angle_beta 55.44025047
_cell_angle_gamma 55.44025140
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Mg
_chemical_formula_sum 'Ho5 Mg1'
_cell_volume 178.78060549
_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 1 0.50000000 0.16205700 0.83794300 1
Ho Ho1 1 0.16205700 0.83794300 0.50000000 1
Ho Ho2 1 0.83794300 0.50000000 0.16205700 1
Ho Ho3 1 0.33205600 0.33205600 0.33205600 1
Ho Ho4 1 0.66794400 0.66794400 0.66794400 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ho5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10625604
_cell_length_b 6.10625604
_cell_length_c 16.60967000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Mg
_chemical_formula_sum 'Ho15 Mg3'
_cell_volume 536.34181440
_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
Ho Ho0 1 0.66666667 0.99539033 0.83333333 1.0
Ho Ho1 1 0.32872367 0.33333333 0.83333333 1.0
Ho Ho2 1 0.00460967 0.67127633 0.83333333 1.0
Ho Ho3 1 0.33333333 0.66666667 0.99872267 1.0
Ho Ho4 1 0.00000000 0.00000000 0.66794400 1.0
Ho Ho5 1 0.33333333 0.32872367 0.16666667 1.0
Ho Ho6 1 0.99539033 0.66666667 0.16666667 1.0
Ho Ho7 1 0.67127633 0.00460967 0.16666667 1.0
Ho Ho8 1 0.00000000 0.00000000 0.33205600 1.0
Ho Ho9 1 0.66666667 0.33333333 0.00127733 1.0
Ho Ho10 1 0.00000000 0.66205700 0.50000000 1.0
Ho Ho11 1 0.66205700 0.00000000 0.50000000 1.0
Ho Ho12 1 0.33794300 0.33794300 0.50000000 1.0
Ho Ho13 1 0.66666667 0.33333333 0.66538933 1.0
Ho Ho14 1 0.33333333 0.66666667 0.33461067 1.0
Mg Mg15 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg16 1 0.66666667 0.33333333 0.33333333 1.0
Mg Mg17 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
1.854228831519408,
2.5194743873801113,
5.1623229704744436
],
[
4.846513839702019,
0.8165969215913176,
6.122197242240808
],
[
4.342138404415355,
4.222351853168905,
7.082071514007173
],
[
2.4445699456344316,
1.6732131743517809,
1.9114584623131068
],
[
4.917350771456756,
3.365735600408442,
10.332936022168507
],
[
0,
0,
0
]
] |
[
[
5.405442713789562,
0,
2.8403437022408076
],
[
1.9564780033016258,
5.0389487747602235,
2.8403437022408076
],
[
0,
0,
6.56370708
]
] |
[
67,
67,
67,
67,
67,
12
] |
[
1,
1,
1
] | 0.016868
| 0
| 0.04138
| 155
| 155
|
[
"Ho",
"Mg"
] |
mp-1183120
|
mp-1183120
|
Ac2CuRu
|
# generated using pymatgen
data_Ac2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26648322
_cell_length_b 5.26648322
_cell_length_c 5.26648322
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2CuRu
_chemical_formula_sum 'Ac2 Cu1 Ru1'
_cell_volume 103.28734577
_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
Ac Ac0 1 0.75000000 0.75000000 0.75000000 1
Ac Ac1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ac2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44793200
_cell_length_b 7.44793200
_cell_length_c 7.44793200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2CuRu
_chemical_formula_sum 'Ac8 Cu4 Ru4'
_cell_volume 413.14938235
_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
Ac Ac0 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac1 1 0.75000000 0.25000000 0.75000000 1.0
Ac Ac2 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac3 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac4 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac5 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac6 1 0.25000000 0.75000000 0.25000000 1.0
Ac Ac7 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.5203027523748232,
1.07501638566081,
2.63324161
],
[
4.560908257124469,
3.22504915698243,
7.8997248299999985
],
[
3.040605504749646,
2.1500327713216203,
5.266483219999999
],
[
0,
0,
0
]
] |
[
[
4.56090825712447,
0,
2.6332416100000002
],
[
1.5203027523748232,
4.30006554264324,
2.63324161
],
[
0,
0,
5.266483219999999
]
] |
[
89,
89,
29,
44
] |
[
1,
1,
1
] | -0.043319
| 0
| 0
| 225
| 225
|
[
"Ac",
"Cu",
"Ru"
] |
mp-23224
|
mp-23224
|
BiTe
|
# generated using pymatgen
data_BiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48094954
_cell_length_b 4.48094954
_cell_length_c 24.95750000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999318
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiTe
_chemical_formula_sum 'Bi6 Te6'
_cell_volume 433.98213066
_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
Bi Bi0 1 0.33333300 0.66666700 0.29099900 1
Bi Bi1 1 0.66666700 0.33333300 0.70900100 1
Bi Bi2 1 0.00000000 0.00000000 0.87132300 1
Bi Bi3 1 0.00000000 0.00000000 0.12867700 1
Bi Bi4 1 0.66666700 0.33333300 0.46637100 1
Bi Bi5 1 0.33333300 0.66666700 0.53362900 1
Te Te6 1 0.33333300 0.66666700 0.06066600 1
Te Te7 1 0.66666700 0.33333300 0.93933400 1
Te Te8 1 0.00000000 0.00000000 0.63988900 1
Te Te9 1 0.00000000 0.00000000 0.36011100 1
Te Te10 1 0.66666700 0.33333300 0.21033000 1
Te Te11 1 0.33333300 0.66666700 0.78967000 1
|
# generated using pymatgen
data_BiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48094954
_cell_length_b 4.48094954
_cell_length_c 24.95750000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiTe
_chemical_formula_sum 'Bi6 Te6'
_cell_volume 433.98210118
_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
Bi Bi0 1 0.33333333 0.66666667 0.29099900 1.0
Bi Bi1 1 0.66666667 0.33333333 0.70900100 1.0
Bi Bi2 1 0.00000000 0.00000000 0.87132300 1.0
Bi Bi3 1 0.00000000 0.00000000 0.12867700 1.0
Bi Bi4 1 0.66666667 0.33333333 0.46637100 1.0
Bi Bi5 1 0.33333333 0.66666667 0.53362900 1.0
Te Te6 1 0.33333333 0.66666667 0.06066600 1.0
Te Te7 1 0.66666667 0.33333333 0.93933400 1.0
Te Te8 1 0.00000000 0.00000000 0.63988900 1.0
Te Te9 1 0.00000000 0.00000000 0.36011100 1.0
Te Te10 1 0.66666667 0.33333333 0.21033000 1.0
Te Te11 1 0.33333333 0.66666667 0.78967000 1.0
|
[
[
2.240475000957688,
1.293538667124234,
17.6948924575
],
[
-9.059771452274575e-16,
2.587077334248468,
7.2626075425000005
],
[
0,
0,
3.211456227500001
],
[
0,
0,
21.7460437725
],
[
-9.059771452274575e-16,
2.587077334248468,
13.318045767500001
],
[
2.240475000957688,
1.293538667124234,
11.6394542325
],
[
2.240475000957688,
1.293538667124234,
23.443428305
],
[
-9.059771452274575e-16,
2.587077334248468,
1.5140716950000006
],
[
0,
0,
8.987470282499999
],
[
0,
0,
15.970029717499997
],
[
-9.059771452274575e-16,
2.587077334248468,
19.708189025
],
[
2.240475000957688,
1.293538667124234,
5.249310975000001
]
] |
[
[
4.480950001915377,
0,
1.2693498267133679e-15
],
[
-2.24047500095769,
3.8806160013727014,
2.7437902556509027e-16
],
[
0,
0,
24.9575
]
] |
[
83,
83,
83,
83,
83,
83,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.408135
| 0.0193
| 0.000976
| 164
| 164
|
[
"Bi",
"Te"
] |
mp-1216839
|
mp-1216839
|
TlCrNiF6
|
# generated using pymatgen
data_TlCrNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33439854
_cell_length_b 7.33439854
_cell_length_c 7.33439854
_cell_angle_alpha 120.35222953
_cell_angle_beta 119.89192866
_cell_angle_gamma 89.78914649
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCrNiF6
_chemical_formula_sum 'Tl2 Cr2 Ni2 F12'
_cell_volume 278.46102695
_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
Tl Tl0 1 0.36802100 0.61802100 0.75000000 1
Tl Tl1 1 0.63197900 0.38197900 0.25000000 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
Cr Cr3 1 0.50000000 0.00000000 0.50000000 1
Ni Ni4 1 0.00000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.00000000 1
F F6 1 0.31781400 0.06781400 0.25000000 1
F F7 1 0.92285700 0.67285700 0.25000000 1
F F8 1 0.32932600 0.68429800 0.25891300 1
F F9 1 0.92538500 0.07041300 0.24108700 1
F F10 1 0.32932600 0.07041300 0.64502800 1
F F11 1 0.92538500 0.68429800 0.85497200 1
F F12 1 0.68218600 0.93218600 0.75000000 1
F F13 1 0.07714300 0.32714300 0.75000000 1
F F14 1 0.67067400 0.31570200 0.74108700 1
F F15 1 0.07461500 0.92958700 0.75891300 1
F F16 1 0.67067400 0.92958700 0.35497200 1
F F17 1 0.07461500 0.31570200 0.14502800 1
|
# generated using pymatgen
data_TlCrNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29531600
_cell_length_b 7.34637600
_cell_length_c 10.39147400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCrNiF6
_chemical_formula_sum 'Tl4 Cr4 Ni4 F24'
_cell_volume 556.92205396
_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
Tl Tl0 1 0.50000000 0.75000000 0.11802100 1.0
Tl Tl1 1 0.50000000 0.25000000 0.88197900 1.0
Tl Tl2 1 0.00000000 0.25000000 0.61802100 1.0
Tl Tl3 1 0.00000000 0.75000000 0.38197900 1.0
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr6 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr7 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni8 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni9 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni10 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.25000000 0.75000000 0.75000000 1.0
F F12 1 0.00000000 0.75000000 0.06781400 1.0
F F13 1 0.50000000 0.25000000 0.17285700 1.0
F F14 1 0.19305750 0.54802950 0.87735550 1.0
F F15 1 0.30694250 0.45197050 0.37735550 1.0
F F16 1 0.80694250 0.54802950 0.87735550 1.0
F F17 1 0.69305750 0.45197050 0.37735550 1.0
F F18 1 0.00000000 0.25000000 0.93218600 1.0
F F19 1 0.50000000 0.75000000 0.82714300 1.0
F F20 1 0.80694250 0.45197050 0.12264450 1.0
F F21 1 0.69305750 0.54802950 0.62264450 1.0
F F22 1 0.19305750 0.45197050 0.12264450 1.0
F F23 1 0.30694250 0.54802950 0.62264450 1.0
F F24 1 0.50000000 0.25000000 0.56781400 1.0
F F25 1 0.00000000 0.75000000 0.67285700 1.0
F F26 1 0.69305750 0.04802950 0.37735550 1.0
F F27 1 0.80694250 0.95197050 0.87735550 1.0
F F28 1 0.30694250 0.04802950 0.37735550 1.0
F F29 1 0.19305750 0.95197050 0.87735550 1.0
F F30 1 0.50000000 0.75000000 0.43218600 1.0
F F31 1 0.00000000 0.25000000 0.32714300 1.0
F F32 1 0.30694250 0.95197050 0.62264450 1.0
F F33 1 0.19305750 0.04802950 0.12264450 1.0
F F34 1 0.69305750 0.95197050 0.62264450 1.0
F F35 1 0.80694250 0.04802950 0.12264450 1.0
|
[
[
4.189884161715452,
0.7917025078637103,
7.3599137676221735
],
[
4.248354360925654,
5.206998102564545,
7.257917662828732
],
[
0,
0,
0
],
[
1.0545636470569693,
2.999350305214128,
5.494805285374631
],
[
4.219119261320554,
2.999350305214128,
3.641716445053867
],
[
7.383674875584138,
2.999350305214128,
12.79022541524786
],
[
0.8134558140567832,
1.092879269411482,
5.915396630993918
],
[
5.475854847799906,
3.4621080664043946,
5.1166513464586245
],
[
1.6575878890415643,
3.4469433512612326,
7.274803982892084
],
[
4.690971347254288,
1.023822227984232,
3.6538900830173504
],
[
5.542934335565966,
3.446943351261232,
9.502114345350027
],
[
0.8056249007298864,
1.0238222279842317,
1.4265797205594075
],
[
7.624782708584323,
4.9058213410167735,
8.702434799456988
],
[
2.9623836748412016,
2.5365925440238604,
9.501180083992281
],
[
6.780650633599543,
2.5517572591670232,
7.343027447558822
],
[
3.74726717538682,
4.9748783824440235,
10.963941347433554
],
[
2.8953041870751415,
2.5517572591670237,
5.115717085100878
],
[
7.632613621911221,
4.9748783824440235,
13.1912517098915
]
] |
[
[
6.329111228527169,
0,
3.6282208597016443
],
[
2.109127294113938,
5.998700610428256,
3.6552120304060893
],
[
0,
0,
7.334398540343172
]
] |
[
81,
81,
24,
24,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.608306
| 3.2796
| 0
| 74
| 74
|
[
"Cr",
"F",
"Ni",
"Tl"
] |
mp-775430
|
mp-775430
|
LiBi3(IO2)2
|
# generated using pymatgen
data_LiBi3(IO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36508178
_cell_length_b 7.36508178
_cell_length_c 11.26355800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.97182033
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBi3(IO2)2
_chemical_formula_sum 'Li2 Bi6 I4 O8'
_cell_volume 432.24426749
_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 1 0.20948300 0.79051700 0.75000000 1
Li Li1 1 0.79051700 0.20948300 0.25000000 1
Bi Bi2 1 0.83818000 0.16182000 0.75000000 1
Bi Bi3 1 0.33286800 0.66713200 0.00262600 1
Bi Bi4 1 0.66713200 0.33286800 0.99737400 1
Bi Bi5 1 0.16182000 0.83818000 0.25000000 1
Bi Bi6 1 0.33286800 0.66713200 0.49737400 1
Bi Bi7 1 0.66713200 0.33286800 0.50262600 1
I I8 1 0.49228400 0.50771600 0.75000000 1
I I9 1 0.00000000 0.00000000 0.00000000 1
I I10 1 0.50771600 0.49228400 0.25000000 1
I I11 1 0.00000000 0.00000000 0.50000000 1
O O12 1 0.00055800 0.49270800 0.87651800 1
O O13 1 0.50729200 0.99944200 0.87651800 1
O O14 1 0.99944200 0.50729200 0.12348200 1
O O15 1 0.49270800 0.00055800 0.12348200 1
O O16 1 0.99944200 0.50729200 0.37651800 1
O O17 1 0.00055800 0.49270800 0.62348200 1
O O18 1 0.49270800 0.00055800 0.37651800 1
O O19 1 0.50729200 0.99944200 0.62348200 1
|
# generated using pymatgen
data_LiBi3(IO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64033600
_cell_length_b 13.60751000
_cell_length_c 11.26355800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBi3(IO2)2
_chemical_formula_sum 'Li4 Bi12 I8 O16'
_cell_volume 864.48853456
_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 1 0.50000000 0.29051700 0.25000000 1.0
Li Li1 1 0.00000000 0.20948300 0.75000000 1.0
Li Li2 1 0.00000000 0.79051700 0.25000000 1.0
Li Li3 1 0.50000000 0.70948300 0.75000000 1.0
Bi Bi4 1 0.00000000 0.16182000 0.25000000 1.0
Bi Bi5 1 0.50000000 0.16713200 0.50262600 1.0
Bi Bi6 1 0.00000000 0.33286800 0.49737400 1.0
Bi Bi7 1 0.50000000 0.33818000 0.75000000 1.0
Bi Bi8 1 0.50000000 0.16713200 0.99737400 1.0
Bi Bi9 1 0.00000000 0.33286800 0.00262600 1.0
Bi Bi10 1 0.50000000 0.66182000 0.25000000 1.0
Bi Bi11 1 0.00000000 0.66713200 0.50262600 1.0
Bi Bi12 1 0.50000000 0.83286800 0.49737400 1.0
Bi Bi13 1 0.00000000 0.83818000 0.75000000 1.0
Bi Bi14 1 0.00000000 0.66713200 0.99737400 1.0
Bi Bi15 1 0.50000000 0.83286800 0.00262600 1.0
I I16 1 0.50000000 0.00771600 0.25000000 1.0
I I17 1 0.00000000 0.00000000 0.50000000 1.0
I I18 1 0.00000000 0.49228400 0.75000000 1.0
I I19 1 0.00000000 0.00000000 0.00000000 1.0
I I20 1 0.00000000 0.50771600 0.25000000 1.0
I I21 1 0.50000000 0.50000000 0.50000000 1.0
I I22 1 0.50000000 0.99228400 0.75000000 1.0
I I23 1 0.50000000 0.50000000 0.00000000 1.0
O O24 1 0.24663300 0.24607500 0.37651800 1.0
O O25 1 0.75336700 0.24607500 0.37651800 1.0
O O26 1 0.25336700 0.25392500 0.62348200 1.0
O O27 1 0.74663300 0.25392500 0.62348200 1.0
O O28 1 0.25336700 0.25392500 0.87651800 1.0
O O29 1 0.24663300 0.24607500 0.12348200 1.0
O O30 1 0.74663300 0.25392500 0.87651800 1.0
O O31 1 0.75336700 0.24607500 0.12348200 1.0
O O32 1 0.74663300 0.74607500 0.37651800 1.0
O O33 1 0.25336700 0.74607500 0.37651800 1.0
O O34 1 0.75336700 0.75392500 0.62348200 1.0
O O35 1 0.24663300 0.75392500 0.62348200 1.0
O O36 1 0.75336700 0.75392500 0.87651800 1.0
O O37 1 0.74663300 0.74607500 0.12348200 1.0
O O38 1 0.24663300 0.75392500 0.87651800 1.0
O O39 1 0.25336700 0.74607500 0.12348200 1.0
|
[
[
2.820167999163242,
3.9532129819252586,
2.8158895000000013
],
[
-1.0334787073556077e-15,
2.8505420167929887,
8.4476685
],
[
-9.14744841285467e-16,
2.201967267785173,
2.8158895000000004
],
[
2.8201679991632433,
2.274250360891556,
11.233979896692
],
[
-1.4351173295541398e-15,
4.529504637826691,
0.029578103308001025
],
[
2.820167999163243,
4.601787730933074,
8.4476685
],
[
2.8201679991632433,
2.274250360891556,
5.661357103308001
],
[
-1.4351173295541398e-15,
4.529504637826691,
5.6022008966920005
],
[
2.8201679991632447,
0.1049955471402194,
2.815889500000001
],
[
0,
0,
0
],
[
-2.3545552347183457e-15,
6.698759451578027,
8.4476685
],
[
0,
0,
5.631779
],
[
4.24924301005123,
3.3484680226191856,
1.3908466689560015
],
[
1.3910929882752552,
3.3484680226191865,
1.390846668956002
],
[
-1.4290750108879888,
3.455286976099061,
9.872711331044
],
[
1.4290750108879862,
3.455286976099062,
9.872711331044002
],
[
-1.4290750108879888,
3.455286976099061,
7.022625668956
],
[
4.24924301005123,
3.3484680226191856,
4.240932331044002
],
[
1.4290750108879862,
3.455286976099062,
7.022625668956002
],
[
1.3910929882752552,
3.3484680226191865,
4.240932331044001
]
] |
[
[
5.6403359983264885,
0,
1.5977771497161434e-15
],
[
-2.820167999163247,
6.803754998718247,
4.509811913667746e-16
],
[
0,
0,
11.263558
]
] |
[
3,
3,
83,
83,
83,
83,
83,
83,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.580659
| 1.7675
| 0
| 63
| 63
|
[
"Bi",
"I",
"Li",
"O"
] |
mp-570637
|
mp-570637
|
U3Si
|
# generated using pymatgen
data_U3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25477500
_cell_length_b 4.25477500
_cell_length_c 4.25477500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Si
_chemical_formula_sum 'U3 Si1'
_cell_volume 77.02466113
_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
U U0 1 0.50000000 0.50000000 0.00000000 1
U U1 1 0.50000000 0.00000000 0.50000000 1
U U2 1 0.00000000 0.50000000 0.50000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_U3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25477500
_cell_length_b 4.25477500
_cell_length_c 4.25477500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Si
_chemical_formula_sum 'U3 Si1'
_cell_volume 77.02466113
_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
U U0 1 0.50000000 0.50000000 0.00000000 1.0
U U1 1 0.50000000 0.00000000 0.50000000 1.0
U U2 1 0.00000000 0.50000000 0.50000000 1.0
Si Si3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.1273875,
2.1273875,
2.6052982924210903e-16
],
[
2.1273875,
0,
2.1273875
],
[
-1.3026491462105452e-16,
2.1273875,
2.1273875
],
[
0,
0,
0
]
] |
[
[
4.254775,
0,
2.6052982924210903e-16
],
[
-2.6052982924210903e-16,
4.254775,
2.6052982924210903e-16
],
[
0,
0,
4.254775
]
] |
[
92,
92,
92,
14
] |
[
1,
1,
1
] | -0.207559
| 0
| 0.018498
| 221
| 221
|
[
"Si",
"U"
] |
mp-1205309
|
mp-1205309
|
LiB
|
# generated using pymatgen
data_LiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48080169
_cell_length_b 4.48080169
_cell_length_c 4.48080169
_cell_angle_alpha 139.80533590
_cell_angle_beta 101.58603882
_cell_angle_gamma 92.02322733
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiB
_chemical_formula_sum 'Li2 B2'
_cell_volume 54.28535415
_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 1 0.50000000 0.00000000 0.50000000 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
B B2 1 0.97290300 0.75000000 0.22290300 1
B B3 1 0.02709700 0.25000000 0.77709700 1
|
# generated using pymatgen
data_LiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07935000
_cell_length_b 5.66484200
_cell_length_c 6.22394600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiB
_chemical_formula_sum 'Li4 B4'
_cell_volume 108.57070833
_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 1 0.50000000 0.00000000 0.50000000 1.0
Li Li1 1 0.50000000 0.00000000 0.00000000 1.0
Li Li2 1 0.00000000 0.50000000 0.00000000 1.0
Li Li3 1 0.00000000 0.50000000 0.50000000 1.0
B B4 1 0.00000000 0.77709700 0.75000000 1.0
B B5 1 0.00000000 0.22290300 0.25000000 1.0
B B6 1 0.50000000 0.27709700 0.25000000 1.0
B B7 1 0.50000000 0.72290300 0.75000000 1.0
|
[
[
3.546962796423309,
2.0946975287573553,
3.748475035832098
],
[
2.756151854606399,
4.18939505751471,
1.4289776445802906
],
[
2.788497278240701,
1.981177490883879,
1.340576865837812
],
[
1.4135791557791035,
2.208217566630831,
5.098259381371545
]
] |
[
[
2.8918491588268127,
0,
1.058113824454839
],
[
1.3102272751929924,
4.18939505751471,
0.8999207323528713
],
[
0,
0,
4.480801690401647
]
] |
[
3,
3,
5,
5
] |
[
1,
1,
1
] | -0.09494
| 0.3803
| 0.077403
| 74
| 74
|
[
"B",
"Li"
] |
mp-1189470
|
mp-1189470
|
NbReSi
|
# generated using pymatgen
data_NbReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58120138
_cell_length_b 7.58120138
_cell_length_c 7.58120138
_cell_angle_alpha 127.25058323
_cell_angle_beta 124.68582266
_cell_angle_gamma 79.95752684
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbReSi
_chemical_formula_sum 'Nb6 Re6 Si6'
_cell_volume 275.40118101
_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
Nb Nb0 1 0.55383700 0.09478200 0.04094500 1
Nb Nb1 1 0.44616300 0.48710800 0.54094500 1
Nb Nb2 1 0.96511800 0.49868300 0.03356500 1
Nb Nb3 1 0.03488200 0.06844600 0.53356500 1
Nb Nb4 1 0.75335100 0.91198500 0.65863400 1
Nb Nb5 1 0.24664900 0.90528300 0.15863400 1
Re Re6 1 0.50000000 0.24679600 0.74679600 1
Re Re7 1 0.00000000 0.24679600 0.24679600 1
Re Re8 1 0.16174300 0.74850300 0.65770700 1
Re Re9 1 0.83825700 0.49596400 0.58676000 1
Re Re10 1 0.59079600 0.74850300 0.08676000 1
Re Re11 1 0.40920400 0.49596400 0.15770700 1
Si Si12 1 0.77816100 0.53652200 0.25836100 1
Si Si13 1 0.22183900 0.48020000 0.75836100 1
Si Si14 1 0.33665000 0.82677300 0.49820900 1
Si Si15 1 0.66335000 0.16155900 0.49012300 1
Si Si16 1 0.82856400 0.82677300 0.99012300 1
Si Si17 1 0.17143600 0.16155900 0.99820900 1
|
# generated using pymatgen
data_NbReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73574200
_cell_length_b 7.03806600
_cell_length_c 11.61868599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbReSi
_chemical_formula_sum 'Nb12 Re12 Si12'
_cell_volume 550.80236126
_cell_formula_units_Z 12
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
Nb Nb0 1 0.70905500 0.75000000 0.19616300 1.0
Nb Nb1 1 0.20905500 0.75000000 0.30383700 1.0
Nb Nb2 1 0.21643500 0.25000000 0.28488200 1.0
Nb Nb3 1 0.71643500 0.25000000 0.21511800 1.0
Nb Nb4 1 0.59136600 0.25000000 0.49664900 1.0
Nb Nb5 1 0.09136600 0.25000000 0.00335100 1.0
Nb Nb6 1 0.20905500 0.25000000 0.69616300 1.0
Nb Nb7 1 0.70905500 0.25000000 0.80383700 1.0
Nb Nb8 1 0.71643500 0.75000000 0.78488200 1.0
Nb Nb9 1 0.21643500 0.75000000 0.71511800 1.0
Nb Nb10 1 0.09136600 0.75000000 0.99664900 1.0
Nb Nb11 1 0.59136600 0.75000000 0.50335100 1.0
Re Re12 1 0.75320400 0.50000000 0.00000000 1.0
Re Re13 1 0.75320400 0.00000000 0.00000000 1.0
Re Re14 1 0.87776650 0.53547350 0.37373050 1.0
Re Re15 1 0.37776650 0.96452650 0.12626950 1.0
Re Re16 1 0.87776650 0.96452650 0.37373050 1.0
Re Re17 1 0.37776650 0.53547350 0.12626950 1.0
Re Re18 1 0.25320400 0.00000000 0.50000000 1.0
Re Re19 1 0.25320400 0.50000000 0.50000000 1.0
Re Re20 1 0.37776650 0.03547350 0.87373050 1.0
Re Re21 1 0.87776650 0.46452650 0.62626950 1.0
Re Re22 1 0.37776650 0.46452650 0.87373050 1.0
Re Re23 1 0.87776650 0.03547350 0.62626950 1.0
Si Si24 1 0.99163900 0.25000000 0.47183900 1.0
Si Si25 1 0.49163900 0.25000000 0.02816100 1.0
Si Si26 1 0.00583400 0.50404300 0.16739300 1.0
Si Si27 1 0.50583400 0.99595700 0.33260700 1.0
Si Si28 1 0.00583400 0.99595700 0.16739300 1.0
Si Si29 1 0.50583400 0.50404300 0.33260700 1.0
Si Si30 1 0.49163900 0.75000000 0.97183900 1.0
Si Si31 1 0.99163900 0.75000000 0.52816100 1.0
Si Si32 1 0.50583400 0.00404300 0.66739300 1.0
Si Si33 1 0.00583400 0.49595700 0.83260700 1.0
Si Si34 1 0.50583400 0.49595700 0.66739300 1.0
Si Si35 1 0.00583400 0.00404300 0.83260700 1.0
|
[
[
2.2167573883764247,
2.685792673641835,
0.05915747197374833
],
[
-0.3251978671441058,
3.3339639481350374,
2.5139425117657965
],
[
0.3565446600921289,
0.2099811504808207,
4.000725996653577
],
[
1.4459440947568052,
5.809775471296052,
-1.3834523149376277
],
[
5.063474287466984,
1.484766951004644,
4.01574521554919
],
[
4.283103203492458,
4.534989670772229,
-5.139247468211785
],
[
0.679357994690683,
3.0098783108884364,
5.209257042947046
],
[
1.4893163184521456,
1.0908320141265754e-16,
-0.7384838045805436
],
[
1.635040250212601,
5.0461031265008165,
1.4440676059565587
],
[
4.254909594732692,
0.9736534952760566,
-0.8535863996184423
],
[
2.3300703475822555,
2.4633084886575833,
2.84574988963433
],
[
3.5598794973630397,
3.5564481331192885,
-2.255268683296214
],
[
2.538456520674408,
1.3354167892183584,
4.99258751639389
],
[
1.977142261263851,
4.684339832558513,
-3.720628514328954
],
[
-0.09962699633669274,
3.9932055550556886,
-0.1124624679999172
],
[
4.443903348896614,
2.026551066721184,
1.469372422317084
],
[
0.6972326814128993,
1.03200299621094,
1.4945817407413509
],
[
3.6470436711470207,
4.987753625565933,
-0.13767178642418287
]
] |
[
[
6.034604768521961,
0,
-2.9922843343512198
],
[
-1.6199166475229256,
6.019756621776873,
-3.266921064944824
],
[
0,
0,
7.581201380000001
]
] |
[
41,
41,
41,
41,
41,
41,
75,
75,
75,
75,
75,
75,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.488808
| 0
| 0
| 46
| 46
|
[
"Nb",
"Re",
"Si"
] |
mp-6955
|
mp-6955
|
KGeNO
|
# generated using pymatgen
data_KGeNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29117500
_cell_length_b 5.81047000
_cell_length_c 8.19225000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGeNO
_chemical_formula_sum 'K4 Ge4 N4 O4'
_cell_volume 251.86428388
_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
K K0 1 0.02293500 0.04395900 0.63886100 1
K K1 1 0.52293500 0.45604100 0.63886100 1
K K2 1 0.52293500 0.95604100 0.36113900 1
K K3 1 0.02293500 0.54395900 0.36113900 1
Ge Ge4 1 0.99355400 0.09019300 0.09471800 1
Ge Ge5 1 0.49355400 0.90980700 0.90528200 1
Ge Ge6 1 0.49355400 0.40980700 0.09471800 1
Ge Ge7 1 0.99355400 0.59019300 0.90528200 1
N N8 1 0.64825700 0.62675500 0.95760200 1
N N9 1 0.14825700 0.37324500 0.04239800 1
N N10 1 0.14825700 0.87324500 0.95760200 1
N N11 1 0.64825700 0.12675500 0.04239800 1
O O12 1 0.52725300 0.97262100 0.69667300 1
O O13 1 0.52725300 0.47262100 0.30332700 1
O O14 1 0.02725300 0.52737900 0.69667300 1
O O15 1 0.02725300 0.02737900 0.30332700 1
|
# generated using pymatgen
data_KGeNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29117500
_cell_length_b 5.81047000
_cell_length_c 8.19225000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGeNO
_chemical_formula_sum 'K4 Ge4 N4 O4'
_cell_volume 251.86428388
_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
K K0 1 0.02293500 0.04395900 0.63886100 1.0
K K1 1 0.52293500 0.45604100 0.63886100 1.0
K K2 1 0.52293500 0.95604100 0.36113900 1.0
K K3 1 0.02293500 0.54395900 0.36113900 1.0
Ge Ge4 1 0.99355400 0.09019300 0.09471800 1.0
Ge Ge5 1 0.49355400 0.90980700 0.90528200 1.0
Ge Ge6 1 0.49355400 0.40980700 0.09471800 1.0
Ge Ge7 1 0.99355400 0.59019300 0.90528200 1.0
N N8 1 0.64825700 0.62675500 0.95760200 1.0
N N9 1 0.14825700 0.37324500 0.04239800 1.0
N N10 1 0.14825700 0.87324500 0.95760200 1.0
N N11 1 0.64825700 0.12675500 0.04239800 1.0
O O12 1 0.52725300 0.97262100 0.69667300 1.0
O O13 1 0.52725300 0.47262100 0.30332700 1.0
O O14 1 0.02725300 0.52737900 0.69667300 1.0
O O15 1 0.02725300 0.02737900 0.30332700 1.0
|
[
[
0.12135309862499999,
0.25542245073,
5.23370902725
],
[
2.766940598625,
2.6498125492699995,
5.23370902725
],
[
2.7669405986249997,
5.555047549269999,
2.9585409727500003
],
[
0.12135309862499981,
3.1606574507299996,
2.95854097275
],
[
5.25706808595,
0.52406372071,
0.7759535355000002
],
[
2.6114805859499994,
5.2864062792899995,
7.4162964645
],
[
2.61148058595,
2.3811712792899997,
0.7759535355000002
],
[
5.25706808595,
3.4292987207099994,
7.4162964645
],
[
3.4300412319749993,
3.6417411248499993,
7.8449149845
],
[
0.7844537319749999,
2.16872887515,
0.3473350155000001
],
[
0.7844537319749997,
5.07396387515,
7.8449149845
],
[
3.4300412319749998,
0.73650612485,
0.34733501550000023
],
[
2.7897878922749992,
5.65138514187,
5.70731938425
],
[
2.7897878922749997,
2.74615014187,
2.48493061575
],
[
0.1442003922749998,
3.06431985813,
5.70731938425
],
[
0.144200392275,
0.15908485812999998,
2.48493061575
]
] |
[
[
5.291175,
0,
3.2399102637392485e-16
],
[
-3.5578867435208606e-16,
5.81047,
3.5578867435208606e-16
],
[
0,
0,
8.19225
]
] |
[
19,
19,
19,
19,
32,
32,
32,
32,
7,
7,
7,
7,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.279045
| 2.694
| 0
| 29
| 29
|
[
"Ge",
"K",
"N",
"O"
] |
mp-1077045
|
mp-1077045
|
Ti2H
|
# generated using pymatgen
data_Ti2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23703600
_cell_length_b 4.23703600
_cell_length_c 4.23703600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2H
_chemical_formula_sum 'Ti4 H2'
_cell_volume 76.06527890
_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
Ti Ti0 1 0.25000000 0.75000000 0.25000000 1
Ti Ti1 1 0.75000000 0.25000000 0.25000000 1
Ti Ti2 1 0.25000000 0.25000000 0.75000000 1
Ti Ti3 1 0.75000000 0.75000000 0.75000000 1
H H4 1 0.00000000 0.00000000 0.00000000 1
H H5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ti2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23703600
_cell_length_b 4.23703600
_cell_length_c 4.23703600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2H
_chemical_formula_sum 'Ti4 H2'
_cell_volume 76.06527890
_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
Ti Ti0 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti1 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti2 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti3 1 0.75000000 0.75000000 0.75000000 1.0
H H4 1 0.00000000 0.00000000 0.00000000 1.0
H H5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.0592589999999997,
3.177777,
1.0592590000000002
],
[
3.177777,
1.059259,
1.0592590000000002
],
[
1.059259,
1.059259,
3.177777
],
[
3.177777,
3.177777,
3.1777770000000003
],
[
0,
0,
0
],
[
2.118518,
2.118518,
2.1185180000000003
]
] |
[
[
4.237036,
0,
2.594436287636052e-16
],
[
-2.594436287636052e-16,
4.237036,
2.594436287636052e-16
],
[
0,
0,
4.237036
]
] |
[
22,
22,
22,
22,
1,
1
] |
[
1,
1,
1
] | -0.256282
| 0
| 0.045187
| 224
| 224
|
[
"H",
"Ti"
] |
mp-998610
|
mp-998610
|
TlAgCl3
|
# generated using pymatgen
data_TlAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12608300
_cell_length_b 5.12608300
_cell_length_c 5.13044100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAgCl3
_chemical_formula_sum 'Tl1 Ag1 Cl3'
_cell_volume 134.81119715
_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
Tl Tl0 1 0.00000000 0.00000000 0.99913700 1
Ag Ag1 1 0.50000000 0.50000000 0.48555900 1
Cl Cl2 1 0.00000000 0.50000000 0.48350600 1
Cl Cl3 1 0.50000000 0.50000000 0.98542300 1
Cl Cl4 1 0.50000000 0.00000000 0.48350600 1
|
# generated using pymatgen
data_TlAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12608300
_cell_length_b 5.12608300
_cell_length_c 5.13044100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAgCl3
_chemical_formula_sum 'Tl1 Ag1 Cl3'
_cell_volume 134.81119715
_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
Tl Tl0 1 0.00000000 0.00000000 0.99913700 1.0
Ag Ag1 1 0.50000000 0.50000000 0.48555900 1.0
Cl Cl2 1 0.00000000 0.50000000 0.48350600 1.0
Cl Cl3 1 0.50000000 0.50000000 0.98542300 1.0
Cl Cl4 1 0.50000000 0.00000000 0.48350600 1.0
|
[
[
0,
0,
5.126013429417
],
[
2.5630415,
2.5630415,
2.4911318015190007
],
[
-1.5694102845284155e-16,
2.5630415,
2.4805990061460004
],
[
2.5630415,
2.5630415,
5.055654561543001
],
[
2.5630415,
0,
2.4805990061460004
]
] |
[
[
5.126083,
0,
3.138820569056831e-16
],
[
-3.138820569056831e-16,
5.126083,
3.138820569056831e-16
],
[
0,
0,
5.130441
]
] |
[
81,
47,
17,
17,
17
] |
[
1,
1,
1
] | -1.014996
| 0
| 0.015709
| 99
| 99
|
[
"Ag",
"Cl",
"Tl"
] |
mp-1216619
|
mp-1216619
|
TlIn2GaSe4
|
# generated using pymatgen
data_TlIn2GaSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71179264
_cell_length_b 6.71179264
_cell_length_c 6.71179264
_cell_angle_alpha 120.06994066
_cell_angle_beta 104.57593161
_cell_angle_gamma 104.31663797
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlIn2GaSe4
_chemical_formula_sum 'Tl1 In2 Ga1 Se4'
_cell_volume 226.68429149
_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
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.00000000 0.50000000 1
In In2 1 0.00000000 0.50000000 0.50000000 1
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.50095700 0.10358300 0.93601300 1
Se Se5 1 0.49904300 0.43505600 0.60262600 1
Se Se6 1 0.16757000 0.56494400 0.06398700 1
Se Se7 1 0.83243000 0.89641700 0.39737400 1
|
# generated using pymatgen
data_TlIn2GaSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70469600
_cell_length_b 8.21111600
_cell_length_c 8.23512400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlIn2GaSe4
_chemical_formula_sum 'Tl2 In4 Ga2 Se8'
_cell_volume 453.36858318
_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
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1.0
In In2 1 0.50000000 0.00000000 0.50000000 1.0
In In3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.00000000 1.0
Se Se8 1 0.76931950 0.16669350 0.33426350 1.0
Se Se9 1 0.76931950 0.83330650 0.66573650 1.0
Se Se10 1 0.23068050 0.83330650 0.33426350 1.0
Se Se11 1 0.23068050 0.16669350 0.66573650 1.0
Se Se12 1 0.26931950 0.66669350 0.83426350 1.0
Se Se13 1 0.26931950 0.33330650 0.16573650 1.0
Se Se14 1 0.73068050 0.33330650 0.83426350 1.0
Se Se15 1 0.73068050 0.66669350 0.16573650 1.0
|
[
[
0,
0,
0
],
[
4.360601120221334,
2.9073026646715108,
5.860145394422875
],
[
5.816961202261977,
5.814605329343022,
3.334096432689469
],
[
7.264842158402025,
2.907302664671511,
7.534547110579156
],
[
5.924899251636347,
0.9743534150380097,
6.762111725182164
],
[
5.92497796593554,
4.840251914305012,
6.761975195640991
],
[
1.830814897857805,
2.9128672419716923,
6.6328131186489
],
[
3.7617123654556455,
2.9017380873713297,
3.2836815382194438
]
] |
[
[
5.808482076361381,
0,
3.348803432312562
],
[
2.912720164081287,
5.814605329343022,
1.6596947165331881
],
[
0,
0,
6.71179264
]
] |
[
81,
49,
49,
31,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.735298
| 0.3958
| 0.046093
| 23
| 23
|
[
"Ga",
"In",
"Se",
"Tl"
] |
mp-14241
|
mp-14241
|
Tl2SiSe3
|
# generated using pymatgen
data_Tl2SiSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08311700
_cell_length_b 7.17421870
_cell_length_c 8.91911860
_cell_angle_alpha 89.45585583
_cell_angle_beta 112.04990987
_cell_angle_gamma 112.91172777
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2SiSe3
_chemical_formula_sum 'Tl4 Si2 Se6'
_cell_volume 381.95040571
_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
Tl Tl0 1 0.72779500 0.32059600 0.09933000 1
Tl Tl1 1 0.27220500 0.67940400 0.90067000 1
Tl Tl2 1 0.86480000 0.04192500 0.66593500 1
Tl Tl3 1 0.13520000 0.95807500 0.33406500 1
Si Si4 1 0.43207900 0.54820100 0.32234100 1
Si Si5 1 0.56792100 0.45179900 0.67765900 1
Se Se6 1 0.75219000 0.69654300 0.90122900 1
Se Se7 1 0.24781000 0.30345700 0.09877100 1
Se Se8 1 0.51400500 0.87349700 0.27044500 1
Se Se9 1 0.48599500 0.12650300 0.72955500 1
Se Se10 1 0.23852400 0.47068600 0.49413100 1
Se Se11 1 0.76147600 0.52931400 0.50586900 1
|
# generated using pymatgen
data_Tl2SiSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08311700
_cell_length_b 7.17421870
_cell_length_c 8.91911860
_cell_angle_alpha 89.45585583
_cell_angle_beta 112.04990987
_cell_angle_gamma 112.91172777
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2SiSe3
_chemical_formula_sum 'Tl4 Si2 Se6'
_cell_volume 381.95040602
_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
Tl Tl0 1 0.72779500 0.32059600 0.09933000 1.0
Tl Tl1 1 0.27220500 0.67940400 0.90067000 1.0
Tl Tl2 1 0.86480000 0.04192500 0.66593500 1.0
Tl Tl3 1 0.13520000 0.95807500 0.33406500 1.0
Si Si4 1 0.43207900 0.54820100 0.32234100 1.0
Si Si5 1 0.56792100 0.45179900 0.67765900 1.0
Se Se6 1 0.75219000 0.69654300 0.90122900 1.0
Se Se7 1 0.24781000 0.30345700 0.09877100 1.0
Se Se8 1 0.51400500 0.87349700 0.27044500 1.0
Se Se9 1 0.48599500 0.12650300 0.72955500 1.0
Se Se10 1 0.23852400 0.47068600 0.49413100 1.0
Se Se11 1 0.76147600 0.52931400 0.50586900 1.0
|
[
[
6.806584257165418,
4.431756593326387,
10.014753790433693
],
[
2.744280189510339,
2.0912497377025545,
1.6316001980262644
],
[
8.538090545364192,
6.249529290600553,
5.3444336527073295
],
[
1.0127739013115653,
0.27347704042838833,
6.301920335752627
],
[
4.185608458911648,
2.9470877373525446,
7.2238457194650705
],
[
5.365255987764109,
3.5759185936763966,
4.4225082689948865
],
[
5.8442258208260585,
1.9794519321950494,
2.9017757894931417
],
[
3.706638625849699,
4.5435543988338924,
8.744578198966817
],
[
3.7521783183584403,
0.8251798698941544,
7.882398405633584
],
[
5.798686128317317,
5.697826461134787,
3.763955582826374
],
[
3.1463588950869124,
3.4527185731022536,
5.182229183481232
],
[
6.404505551588845,
3.070287757926689,
6.464124804978725
]
] |
[
[
6.565037892089891,
0,
2.6591020873807985
],
[
2.985826554585866,
6.523006331028942,
0.06813330107915949
],
[
0,
0,
8.9191186
]
] |
[
81,
81,
81,
81,
14,
14,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.718494
| 1.6828
| 0
| 2
| 2
|
[
"Se",
"Si",
"Tl"
] |
mp-866008
|
mp-866008
|
Dy2TlAg
|
# generated using pymatgen
data_Dy2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27036524
_cell_length_b 5.27036524
_cell_length_c 5.27036524
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2TlAg
_chemical_formula_sum 'Dy2 Tl1 Ag1'
_cell_volume 103.51591886
_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 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Dy2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45342200
_cell_length_b 7.45342200
_cell_length_c 7.45342200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2TlAg
_chemical_formula_sum 'Dy8 Tl4 Ag4'
_cell_volume 414.06367560
_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
Dy Dy0 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.5214233950208231,
1.0758087996750836,
2.63518262
],
[
4.56427018506247,
3.2274263990252514,
7.905547860000001
],
[
0,
0,
0
],
[
3.0428467900416467,
2.151617599350168,
5.27036524
]
] |
[
[
4.56427018506247,
0,
2.6351826200000006
],
[
1.5214233950208225,
4.303235198700334,
2.6351826200000006
],
[
0,
0,
5.27036524
]
] |
[
66,
66,
81,
47
] |
[
1,
1,
1
] | -0.343011
| 0
| 0
| 225
| 225
|
[
"Dy",
"Tl",
"Ag"
] |
mp-978529
|
mp-978529
|
SmTmHg2
|
# generated using pymatgen
data_SmTmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29519459
_cell_length_b 5.29519459
_cell_length_c 5.29519459
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTmHg2
_chemical_formula_sum 'Sm1 Tm1 Hg2'
_cell_volume 104.98585138
_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
Sm Sm0 1 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_SmTmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48853600
_cell_length_b 7.48853600
_cell_length_c 7.48853600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTmHg2
_chemical_formula_sum 'Sm4 Tm4 Hg8'
_cell_volume 419.94340629
_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 1 0.00000000 0.50000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.0571820219479515,
2.1617541390409962,
5.295194590000002
],
[
0,
0,
0
],
[
4.585773032921926,
3.2426312085614946,
7.942791885000001
],
[
1.5285910109739755,
1.0808770695204986,
2.647597295000001
]
] |
[
[
4.585773032921926,
0,
2.647597295
],
[
1.5285910109739753,
4.3235082780819925,
2.6475972950000006
],
[
0,
0,
5.29519459
]
] |
[
62,
69,
80,
80
] |
[
1,
1,
1
] | -0.467399
| 0
| 0
| 225
| 225
|
[
"Sm",
"Tm",
"Hg"
] |
mp-1189929
|
mp-1189929
|
Li2PtF6
|
# generated using pymatgen
data_Li2PtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74930900
_cell_length_b 4.73384400
_cell_length_c 10.46205334
_cell_angle_alpha 63.16877099
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PtF6
_chemical_formula_sum 'Li4 Pt2 F12'
_cell_volume 209.88994228
_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 1 0.48236900 0.66529200 0.83683500 1
Li Li1 1 0.98236900 0.33470800 0.66316500 1
Li Li2 1 0.51763100 0.33470800 0.16316500 1
Li Li3 1 0.01763100 0.66529200 0.33683500 1
Pt Pt4 1 0.50000000 0.00000000 0.50000000 1
Pt Pt5 1 0.00000000 0.00000000 0.00000000 1
F F6 1 0.79462100 0.29710400 0.49804300 1
F F7 1 0.29462100 0.70289600 0.00195700 1
F F8 1 0.20537900 0.70289600 0.50195700 1
F F9 1 0.70537900 0.29710400 0.99804300 1
F F10 1 0.68774500 0.64416600 0.66138700 1
F F11 1 0.18774500 0.35583400 0.83861300 1
F F12 1 0.31225500 0.35583400 0.33861300 1
F F13 1 0.81225500 0.64416600 0.16138700 1
F F14 1 0.30531600 0.03325200 0.65980100 1
F F15 1 0.80531600 0.96674800 0.84019900 1
F F16 1 0.69468400 0.96674800 0.34019900 1
F F17 1 0.19468400 0.03325200 0.15980100 1
|
# generated using pymatgen
data_Li2PtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73384400
_cell_length_b 4.74930900
_cell_length_c 10.46205334
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.83122901
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PtF6
_chemical_formula_sum 'Li4 Pt2 F12'
_cell_volume 209.88994234
_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 1 0.66529200 0.01763100 0.66316500 1.0
Li Li1 1 0.33470800 0.51763100 0.83683500 1.0
Li Li2 1 0.33470800 0.98236900 0.33683500 1.0
Li Li3 1 0.66529200 0.48236900 0.16316500 1.0
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt5 1 0.00000000 0.50000000 0.50000000 1.0
F F6 1 0.29710400 0.70537900 0.00195700 1.0
F F7 1 0.70289600 0.20537900 0.49804300 1.0
F F8 1 0.70289600 0.29462100 0.99804300 1.0
F F9 1 0.29710400 0.79462100 0.50195700 1.0
F F10 1 0.64416600 0.81225500 0.83861300 1.0
F F11 1 0.35583400 0.31225500 0.66138700 1.0
F F12 1 0.35583400 0.18774500 0.16138700 1.0
F F13 1 0.64416600 0.68774500 0.33861300 1.0
F F14 1 0.03325200 0.19468400 0.84019900 1.0
F F15 1 0.96674800 0.69468400 0.65980100 1.0
F F16 1 0.96674800 0.80531600 0.15980100 1.0
F F17 1 0.03325200 0.30531600 0.34019900 1.0
|
[
[
2.3769890354100633,
2.2909194330210005,
1.52622821916935
],
[
4.723771435775705,
4.665573933021,
3.150490432506299
],
[
2.3568512787137816,
2.4583895669789997,
7.815394396399367
],
[
0.010068878348141368,
0.083735066979,
6.191132183062417
],
[
2.3669201570619225,
2.3746545,
4.670811307784358
],
[
0,
0,
0
],
[
3.7640989242546334,
3.7739006668890003,
4.690824837398513
],
[
3.336661546931135,
1.3992461668890002,
9.321609085954561
],
[
0.9697413898692119,
0.975408333111,
4.650797778170203
],
[
1.3971787671927096,
3.350062833111,
0.02001352961415629
],
[
1.446439109501483,
3.2663135182050005,
3.162999561936524
],
[
0.9204810475604396,
0.891659018205,
1.507811745847834
],
[
3.287401204622362,
1.4829954817950002,
6.178623053632193
],
[
3.8133592665634057,
3.857649981795,
7.833810869720882
],
[
3.2808022312244733,
1.450040026644,
3.18009510211528
],
[
3.819958239961295,
3.824694526644,
1.4966235495603697
],
[
1.4530380828993712,
3.2992689733559994,
6.1615275134534375
],
[
0.9138820741625506,
0.924614473356,
7.844999066008347
]
] |
[
[
4.733840314123846,
0,
0.005907343891289602
],
[
-2.9081130325058587e-16,
4.749309,
2.9081130325058587e-16
],
[
0,
0,
9.335715271677426
]
] |
[
3,
3,
3,
3,
78,
78,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.418342
| 2.5122
| 0.001012
| 14
| 14
|
[
"F",
"Li",
"Pt"
] |
mp-542879
|
mp-542879
|
Nd12Ni6Sn
|
# generated using pymatgen
data_Nd12Ni6Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71674314
_cell_length_b 8.71674314
_cell_length_c 8.71674314
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd12Ni6Sn
_chemical_formula_sum 'Nd12 Ni6 Sn1'
_cell_volume 509.84815914
_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 0.69326200 0.18505700 0.87831900 1
Nd Nd1 1 0.81494300 0.50820500 0.69326200 1
Nd Nd2 1 0.49179500 0.30673800 0.18505700 1
Nd Nd3 1 0.81494300 0.12168100 0.30673800 1
Nd Nd4 1 0.50820500 0.69326200 0.81494300 1
Nd Nd5 1 0.18505700 0.49179500 0.30673800 1
Nd Nd6 1 0.12168100 0.30673800 0.81494300 1
Nd Nd7 1 0.87831900 0.69326200 0.18505700 1
Nd Nd8 1 0.18505700 0.87831900 0.69326200 1
Nd Nd9 1 0.69326200 0.81494300 0.50820500 1
Nd Nd10 1 0.30673800 0.18505700 0.49179500 1
Nd Nd11 1 0.30673800 0.81494300 0.12168100 1
Ni Ni12 1 0.62211800 0.12211800 0.50000000 1
Ni Ni13 1 0.87788200 0.50000000 0.37788200 1
Ni Ni14 1 0.50000000 0.37788200 0.87788200 1
Ni Ni15 1 0.12211800 0.50000000 0.62211800 1
Ni Ni16 1 0.50000000 0.62211800 0.12211800 1
Ni Ni17 1 0.37788200 0.87788200 0.50000000 1
Sn Sn18 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nd12Ni6Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06522800
_cell_length_b 10.06522800
_cell_length_c 10.06522800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd12Ni6Sn
_chemical_formula_sum 'Nd24 Ni12 Sn2'
_cell_volume 1019.69631744
_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 1 0.69326200 0.00000000 0.18505700 1.0
Nd Nd1 1 0.50000000 0.31494300 0.19326200 1.0
Nd Nd2 1 0.18505700 0.30673800 0.00000000 1.0
Nd Nd3 1 0.50000000 0.31494300 0.80673800 1.0
Nd Nd4 1 0.31494300 0.19326200 0.50000000 1.0
Nd Nd5 1 0.00000000 0.18505700 0.30673800 1.0
Nd Nd6 1 0.31494300 0.80673800 0.50000000 1.0
Nd Nd7 1 0.18505700 0.69326200 0.00000000 1.0
Nd Nd8 1 0.00000000 0.18505700 0.69326200 1.0
Nd Nd9 1 0.19326200 0.50000000 0.31494300 1.0
Nd Nd10 1 0.30673800 0.00000000 0.18505700 1.0
Nd Nd11 1 0.80673800 0.50000000 0.31494300 1.0
Nd Nd12 1 0.19326200 0.50000000 0.68505700 1.0
Nd Nd13 1 0.00000000 0.81494300 0.69326200 1.0
Nd Nd14 1 0.68505700 0.80673800 0.50000000 1.0
Nd Nd15 1 0.00000000 0.81494300 0.30673800 1.0
Nd Nd16 1 0.81494300 0.69326200 0.00000000 1.0
Nd Nd17 1 0.50000000 0.68505700 0.80673800 1.0
Nd Nd18 1 0.81494300 0.30673800 0.00000000 1.0
Nd Nd19 1 0.68505700 0.19326200 0.50000000 1.0
Nd Nd20 1 0.50000000 0.68505700 0.19326200 1.0
Nd Nd21 1 0.69326200 0.00000000 0.81494300 1.0
Nd Nd22 1 0.80673800 0.50000000 0.68505700 1.0
Nd Nd23 1 0.30673800 0.00000000 0.81494300 1.0
Ni Ni24 1 0.50000000 0.12211800 0.00000000 1.0
Ni Ni25 1 0.37788200 0.50000000 0.00000000 1.0
Ni Ni26 1 0.50000000 0.00000000 0.37788200 1.0
Ni Ni27 1 0.12211800 0.00000000 0.50000000 1.0
Ni Ni28 1 0.00000000 0.50000000 0.12211800 1.0
Ni Ni29 1 0.00000000 0.37788200 0.50000000 1.0
Ni Ni30 1 0.00000000 0.62211800 0.50000000 1.0
Ni Ni31 1 0.87788200 0.00000000 0.50000000 1.0
Ni Ni32 1 0.00000000 0.50000000 0.87788200 1.0
Ni Ni33 1 0.62211800 0.50000000 0.00000000 1.0
Ni Ni34 1 0.50000000 0.00000000 0.62211800 1.0
Ni Ni35 1 0.50000000 0.87788200 0.00000000 1.0
Sn Sn36 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn37 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-0.2604190899432001,
2.183112923890209,
5.858842678349955
],
[
-0.8278504921987297,
5.800104961021646,
-2.1984730318580037
],
[
6.197383450324778,
0.866026914473865,
-0.047680585947269184
],
[
2.3486904167007037,
5.800104961021646,
0.04768058460763201
],
[
-2.0882713267575066,
6.251164055964125,
2.953261631969813
],
[
4.936962615765999,
1.3170860094163428,
5.104054077880548
],
[
-0.5000008723077908,
3.5001989333065517,
0.7071080147572703
],
[
4.609112995875061,
3.6169920371314386,
2.198473031265273
],
[
1.760421706866567,
1.3170860094163428,
2.857900461414913
],
[
2.781260759060755,
2.1831129238902083,
-0.7071080151148682
],
[
1.3278513645065162,
4.934078046547782,
3.6126890611374125
],
[
4.369531213510471,
4.934078046547782,
-2.953261632327411
],
[
1.5527595074778469,
4.427732612146941,
-2.1959335543963894
],
[
4.61090867787306,
0.8691371269279461,
2.195933553430205
],
[
-1.0509629531720608,
3.5585954852189947,
3.6152285393450896
],
[
-0.501796554305789,
6.248053843510044,
0.7096474925923384
],
[
5.160075076739332,
3.5585954852189943,
-0.7096474933225454
],
[
2.556352616089424,
2.689458358291049,
5.101514600418932
],
[
0,
0,
0
]
] |
[
[
8.218224247134545,
0,
-2.9055810479549113
],
[
-4.109112123567273,
7.117190970437989,
-2.9055810460225446
],
[
0,
0,
8.71674314
]
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
28,
28,
28,
28,
28,
28,
50
] |
[
1,
1,
1
] | -0.302755
| 0
| 0
| 204
| 204
|
[
"Nd",
"Ni",
"Sn"
] |
mp-1179501
|
mp-1179501
|
SmPdPb
|
# generated using pymatgen
data_SmPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23348526
_cell_length_b 8.23348556
_cell_length_c 3.82310200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.06339619
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmPdPb
_chemical_formula_sum 'Sm3 Pd3 Pb3'
_cell_volume 224.30355952
_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 1 0.33196900 0.33196900 0.50000000 1
Sm Sm1 1 0.66810300 0.99959300 0.50000000 1
Sm Sm2 1 0.99959300 0.66810300 0.50000000 1
Pd Pd3 1 0.66669800 0.33338800 0.00000000 1
Pd Pd4 1 0.33338800 0.66669800 0.00000000 1
Pd Pd5 1 0.00021100 0.00021100 0.00000000 1
Pb Pb6 1 0.66648400 0.66648400 0.00000000 1
Pb Pb7 1 0.33376900 0.99988600 0.00000000 1
Pb Pb8 1 0.99988600 0.33376900 0.00000000 1
|
# generated using pymatgen
data_SmPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75284543
_cell_length_b 4.75284543
_cell_length_c 3.82310200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmPdPb
_chemical_formula_sum 'Sm1 Pd1 Pb1'
_cell_volume 74.79178507
_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
Sm Sm0 1 0.66666667 0.33333333 0.50000000 1.0
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb2 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
1.9115510000000018,
4.760287346241654,
-2.744843084821414
],
[
1.9115510000000009,
2.3650475641932283,
1.3656011969998152
],
[
1.911551,
0.002900220124395492,
5.502495127383135
],
[
9.093932832318083e-16,
2.3752826571629444,
4.119821852634791
],
[
3.8231020000000018,
4.750175767970112,
0.005032471091077909
],
[
2.727604203747138e-15,
7.124344417566847,
-4.1079888851423325
],
[
9.09891630751019e-16,
2.376584312059069,
-1.3703691689117699
],
[
1.8175979894424317e-15,
4.747460819892975,
2.7470175564858166
],
[
3.110125028655691e-19,
0.0008123466687501435,
2.748552449662156
]
] |
[
[
3.823102,
0,
2.3409748135569223e-16
],
[
2.7281798496954233e-15,
7.12584797148883,
-4.108855853727468
],
[
0,
0,
8.23348556
]
] |
[
62,
62,
62,
46,
46,
46,
82,
82,
82
] |
[
1,
1,
1
] | -0.664805
| 0
| 0.065279
| 187
| 187
|
[
"Pb",
"Pd",
"Sm"
] |
mp-1206192
|
mp-1206192
|
Y7(TeAu)2
|
# generated using pymatgen
data_Y7(TeAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.48286101
_cell_length_b 9.48286101
_cell_length_c 9.48286101
_cell_angle_alpha 155.19653888
_cell_angle_beta 117.64502051
_cell_angle_gamma 68.17676258
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y7(TeAu)2
_chemical_formula_sum 'Y7 Te2 Au2'
_cell_volume 314.07505335
_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
Y Y0 1 0.54140700 0.12540900 0.41599700 1
Y Y1 1 0.29058800 0.87459100 0.41599700 1
Y Y2 1 0.94133400 0.31641700 0.62491700 1
Y Y3 1 0.30850000 0.68358300 0.62491700 1
Y Y4 1 0.62237600 0.35990700 0.26246900 1
Y Y5 1 0.90256200 0.64009300 0.26246900 1
Y Y6 1 0.00398500 0.00000000 0.00398500 1
Te Te7 1 0.26293200 0.50000000 0.76293200 1
Te Te8 1 0.66407100 0.00000000 0.66407100 1
Au Au9 1 0.16343600 0.23688300 0.92655200 1
Au Au10 1 0.68966900 0.76311700 0.92655200 1
|
# generated using pymatgen
data_Y7(TeAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07317000
_cell_length_b 9.81838200
_cell_length_c 15.70691799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y7(TeAu)2
_chemical_formula_sum 'Y14 Te4 Au4'
_cell_volume 628.15010595
_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 1 0.50000000 0.91599750 0.37459050 1.0
Y Y1 1 0.50000000 0.91599750 0.62540950 1.0
Y Y2 1 0.50000000 0.12491700 0.18358300 1.0
Y Y3 1 0.50000000 0.12491700 0.81641700 1.0
Y Y4 1 0.00000000 0.26246900 0.64009300 1.0
Y Y5 1 0.00000000 0.26246900 0.35990700 1.0
Y Y6 1 0.50000000 0.50398500 0.50000000 1.0
Y Y7 1 0.00000000 0.41599750 0.87459050 1.0
Y Y8 1 0.00000000 0.41599750 0.12540950 1.0
Y Y9 1 0.00000000 0.62491700 0.68358300 1.0
Y Y10 1 0.00000000 0.62491700 0.31641700 1.0
Y Y11 1 0.50000000 0.76246900 0.14009300 1.0
Y Y12 1 0.50000000 0.76246900 0.85990700 1.0
Y Y13 1 0.00000000 0.00398500 0.00000000 1.0
Te Te14 1 0.00000000 0.76293200 0.50000000 1.0
Te Te15 1 0.50000000 0.16407100 0.50000000 1.0
Te Te16 1 0.50000000 0.26293200 0.00000000 1.0
Te Te17 1 0.00000000 0.66407100 0.00000000 1.0
Au Au18 1 0.00000000 0.92655250 0.76311650 1.0
Au Au19 1 0.00000000 0.92655250 0.23688350 1.0
Au Au20 1 0.50000000 0.42655250 0.26311650 1.0
Au Au21 1 0.50000000 0.42655250 0.73688350 1.0
|
[
[
0.8236887569494358,
2.4193194643347318,
5.737058641710612
],
[
4.084365849439272,
4.507529815090816,
9.874496793004166
],
[
1.603558984968666,
2.5684476122457376,
2.1905067082971597
],
[
3.771513988717671,
7.837170387765738,
11.297223761569613
],
[
2.440554437952298,
7.514370223026705,
7.867042258319351
],
[
3.2420039734981763,
5.181653650304874,
4.222365620965353
],
[
3.982579861434191,
0.033177516158182395,
10.337379351630231
],
[
2.2829436194582824,
2.1890666696369427,
8.583794145279475
],
[
4.720362055338965,
5.5287895439599355,
6.9822366945734275
],
[
1.7132016480504821,
5.741908253776034,
11.174765579900502
],
[
3.218447735554118,
1.3606944424874625,
4.329490106765587
]
] |
[
[
3.9781258023529342,
0,
0.8747736473803654
],
[
1.1177061684458915,
8.325600039694454,
4.399973844812712
],
[
0,
0,
9.48286100960155
]
] |
[
39,
39,
39,
39,
39,
39,
39,
52,
52,
79,
79
] |
[
1,
1,
1
] | -0.850272
| 0
| 0.061461
| 44
| 44
|
[
"Au",
"Te",
"Y"
] |
mp-1206861
|
mp-1206861
|
Ba2ScReO6
|
# generated using pymatgen
data_Ba2ScReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83401985
_cell_length_b 5.83401985
_cell_length_c 5.83401985
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ScReO6
_chemical_formula_sum 'Ba2 Sc1 Re1 O6'
_cell_volume 140.40698390
_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 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75832200 0.24167800 0.24167800 1
O O5 1 0.24167800 0.75832200 0.75832200 1
O O6 1 0.24167800 0.75832200 0.24167800 1
O O7 1 0.75832200 0.24167800 0.75832200 1
O O8 1 0.24167800 0.24167800 0.75832200 1
O O9 1 0.75832200 0.75832200 0.24167800 1
|
# generated using pymatgen
data_Ba2ScReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25055000
_cell_length_b 8.25055000
_cell_length_c 8.25055000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ScReO6
_chemical_formula_sum 'Ba8 Sc4 Re4 O24'
_cell_volume 561.62793460
_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 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc8 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.00000000 0.00000000 1.0
Re Re12 1 0.00000000 0.00000000 0.00000000 1.0
Re Re13 1 0.00000000 0.50000000 0.50000000 1.0
Re Re14 1 0.50000000 0.00000000 0.50000000 1.0
Re Re15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.24167800 0.00000000 1.0
O O17 1 0.00000000 0.75832200 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.74167800 1.0
O O19 1 0.00000000 0.50000000 0.25832200 1.0
O O20 1 0.74167800 0.50000000 0.00000000 1.0
O O21 1 0.75832200 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.74167800 0.50000000 1.0
O O23 1 0.00000000 0.25832200 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.24167800 1.0
O O25 1 0.00000000 0.00000000 0.75832200 1.0
O O26 1 0.74167800 0.00000000 0.50000000 1.0
O O27 1 0.75832200 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.24167800 0.50000000 1.0
O O29 1 0.50000000 0.75832200 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.24167800 1.0
O O31 1 0.50000000 0.50000000 0.75832200 1.0
O O32 1 0.24167800 0.50000000 0.50000000 1.0
O O33 1 0.25832200 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.74167800 0.00000000 1.0
O O35 1 0.50000000 0.25832200 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.74167800 1.0
O O37 1 0.50000000 0.00000000 0.25832200 1.0
O O38 1 0.24167800 0.00000000 0.00000000 1.0
O O39 1 0.25832200 0.50000000 0.00000000 1.0
|
[
[
5.052409396282679,
3.572592945442112,
8.751029775
],
[
1.684136465427561,
1.1908643151473686,
2.9170099250000003
],
[
3.3682729308551203,
2.3817286302947407,
5.834019849999999
],
[
0,
0,
0
],
[
2.4981739308107644,
3.612234436764737,
4.3269641743083
],
[
4.2383719308994765,
1.1512228238247437,
7.3410755256917
],
[
2.4981739308107644,
3.612234436764737,
7.341075525691699
],
[
4.2383719308994765,
1.1512228238247437,
4.3269641743083005
],
[
1.628074930766408,
1.1512228238247437,
5.83401985
],
[
5.108470930943833,
3.6122344367647368,
5.83401985
]
] |
[
[
5.052409396282679,
0,
2.917009925
],
[
1.6841364654275597,
4.763457260589483,
2.917009925
],
[
0,
0,
5.834019849999999
]
] |
[
56,
56,
21,
75,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.053276
| 0
| 0
| 225
| 225
|
[
"Ba",
"O",
"Re",
"Sc"
] |
mp-1210052
|
mp-1210052
|
NaBrF4
|
# generated using pymatgen
data_NaBrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84697800
_cell_length_b 5.84697800
_cell_length_c 6.71954799
_cell_angle_alpha 115.78989265
_cell_angle_beta 115.78989265
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBrF4
_chemical_formula_sum 'Na2 Br2 F8'
_cell_volume 181.09108627
_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 1 0.25000000 0.25000000 0.50000000 1
Na Na1 1 0.75000000 0.75000000 0.50000000 1
Br Br2 1 0.00000000 0.50000000 0.00000000 1
Br Br3 1 0.50000000 0.00000000 0.00000000 1
F F4 1 0.29469000 0.79469000 0.26060900 1
F F5 1 0.70531000 0.20531000 0.73939100 1
F F6 1 0.96591900 0.46591900 0.26060900 1
F F7 1 0.46591900 0.29469000 0.26060900 1
F F8 1 0.20531000 0.03408100 0.73939100 1
F F9 1 0.03408100 0.53408100 0.73939100 1
F F10 1 0.53408100 0.70531000 0.73939100 1
F F11 1 0.79469000 0.96591900 0.26060900 1
|
# generated using pymatgen
data_NaBrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84697800
_cell_length_b 5.84697800
_cell_length_c 10.59410200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBrF4
_chemical_formula_sum 'Na4 Br4 F16'
_cell_volume 362.18217267
_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
Na Na0 1 0.00000000 0.00000000 0.25000000 1.0
Na Na1 1 0.50000000 0.50000000 0.25000000 1.0
Na Na2 1 0.50000000 0.50000000 0.75000000 1.0
Na Na3 1 0.00000000 0.00000000 0.75000000 1.0
Br Br4 1 0.00000000 0.50000000 0.00000000 1.0
Br Br5 1 0.50000000 0.00000000 0.00000000 1.0
Br Br6 1 0.50000000 0.00000000 0.50000000 1.0
Br Br7 1 0.00000000 0.50000000 0.50000000 1.0
F F8 1 0.16438550 0.66438550 0.13030450 1.0
F F9 1 0.33561450 0.83561450 0.36969550 1.0
F F10 1 0.83561450 0.33561450 0.13030450 1.0
F F11 1 0.33561450 0.16438550 0.13030450 1.0
F F12 1 0.83561450 0.66438550 0.36969550 1.0
F F13 1 0.66438550 0.16438550 0.36969550 1.0
F F14 1 0.16438550 0.33561450 0.36969550 1.0
F F15 1 0.66438550 0.83561450 0.13030450 1.0
F F16 1 0.66438550 0.16438550 0.63030450 1.0
F F17 1 0.83561450 0.33561450 0.86969550 1.0
F F18 1 0.33561450 0.83561450 0.63030450 1.0
F F19 1 0.83561450 0.66438550 0.63030450 1.0
F F20 1 0.33561450 0.16438550 0.86969550 1.0
F F21 1 0.16438550 0.66438550 0.86969550 1.0
F F22 1 0.66438550 0.83561450 0.86969550 1.0
F F23 1 0.16438550 0.33561450 0.63030450 1.0
|
[
[
1.0088493648367476,
1.2797708985370175,
2.087844997925414
],
[
3.026548094510242,
3.839312695611053,
-0.4560129956636489
],
[
1.403101016894758,
5.119083594148071,
2.903760998776243
],
[
-0.6145977127787361,
2.5595417970740355,
-1.2719289970745855
],
[
2.0906422523842694,
1.508542744359495,
-0.1837066025699368
],
[
1.9447552069627192,
3.6105408497885754,
1.815538604831702
],
[
2.9964161034456778,
4.94462010617591,
-2.7275645963508137
],
[
4.512464791313721,
2.385078309101875,
-1.8912178595645832
],
[
3.460803894830761,
1.0509990527145403,
2.6518853416179318
],
[
1.0389813559013108,
0.1744634879721604,
4.359396598612578
],
[
-0.47706733196673096,
2.7340052850461953,
3.5230498618263484
],
[
0.5745935645162277,
4.06808454143353,
-1.0200533393561673
]
] |
[
[
5.264592884904461,
0,
-2.543857993028957
],
[
-1.2291954255574722,
5.119083594148071,
-2.543857994149171
],
[
0,
0,
6.719547989439892
]
] |
[
11,
11,
35,
35,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.897802
| 2.9542
| 0
| 140
| 140
|
[
"Br",
"F",
"Na"
] |
mp-981379
|
mp-981379
|
Zn3CdS4
|
# generated using pymatgen
data_Zn3CdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57221700
_cell_length_b 5.57221700
_cell_length_c 5.57221700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3CdS4
_chemical_formula_sum 'Zn3 Cd1 S4'
_cell_volume 173.01512175
_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
Zn Zn0 1 0.00000000 0.50000000 0.50000000 1
Zn Zn1 1 0.50000000 0.00000000 0.50000000 1
Zn Zn2 1 0.50000000 0.50000000 0.00000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.26271400 0.26271400 0.26271400 1
S S5 1 0.73728600 0.73728600 0.26271400 1
S S6 1 0.26271400 0.73728600 0.73728600 1
S S7 1 0.73728600 0.26271400 0.73728600 1
|
# generated using pymatgen
data_Zn3CdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57221700
_cell_length_b 5.57221700
_cell_length_c 5.57221700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3CdS4
_chemical_formula_sum 'Zn3 Cd1 S4'
_cell_volume 173.01512175
_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
Zn Zn0 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn1 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.26271400 0.26271400 0.26271400 1.0
S S5 1 0.73728600 0.73728600 0.26271400 1.0
S S6 1 0.26271400 0.73728600 0.73728600 1.0
S S7 1 0.73728600 0.26271400 0.73728600 1.0
|
[
[
-1.7059994283011168e-16,
2.7861085,
2.7861085
],
[
2.7861085,
0,
2.7861085
],
[
2.7861085,
2.7861085,
3.4119988566022335e-16
],
[
0,
0,
0
],
[
1.463899416938,
1.463899416938,
1.4638994169380002
],
[
4.108317583062,
4.108317583062,
1.4638994169380006
],
[
1.4638994169379997,
4.108317583062,
4.108317583062001
],
[
4.108317583062,
1.463899416938,
4.108317583062001
]
] |
[
[
5.572217,
0,
3.4119988566022335e-16
],
[
-3.4119988566022335e-16,
5.572217,
3.4119988566022335e-16
],
[
0,
0,
5.572217
]
] |
[
30,
30,
30,
48,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.002157
| 1.6798
| 0.016151
| 215
| 215
|
[
"Zn",
"Cd",
"S"
] |
mp-1186381
|
mp-1186381
|
Pa3Al
|
# generated using pymatgen
data_Pa3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52757200
_cell_length_b 4.52757200
_cell_length_c 4.52757200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa3Al
_chemical_formula_sum 'Pa3 Al1'
_cell_volume 92.81028287
_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
Pa Pa0 1 0.00000000 0.50000000 0.50000000 1
Pa Pa1 1 0.50000000 0.00000000 0.50000000 1
Pa Pa2 1 0.50000000 0.50000000 0.00000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pa3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52757200
_cell_length_b 4.52757200
_cell_length_c 4.52757200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa3Al
_chemical_formula_sum 'Pa3 Al1'
_cell_volume 92.81028287
_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
Pa Pa0 1 0.00000000 0.50000000 0.50000000 1.0
Pa Pa1 1 0.50000000 0.00000000 0.50000000 1.0
Pa Pa2 1 0.50000000 0.50000000 0.00000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.386169139427295e-16,
2.263786,
2.263786
],
[
2.263786,
0,
2.263786
],
[
2.263786,
2.263786,
2.77233827885459e-16
],
[
0,
0,
0
]
] |
[
[
4.527572,
0,
2.77233827885459e-16
],
[
-2.77233827885459e-16,
4.527572,
2.77233827885459e-16
],
[
0,
0,
4.527572
]
] |
[
91,
91,
91,
13
] |
[
1,
1,
1
] | -0.093488
| 0
| 0.007604
| 221
| 221
|
[
"Al",
"Pa"
] |
mp-672294
|
mp-672294
|
Eu(CoSi)2
|
# generated using pymatgen
data_Eu(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75859657
_cell_length_b 5.75859657
_cell_length_c 5.75859657
_cell_angle_alpha 140.24330714
_cell_angle_beta 140.24330714
_cell_angle_gamma 57.48405720
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(CoSi)2
_chemical_formula_sum 'Eu1 Co2 Si2'
_cell_volume 77.43315019
_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
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.36519000 0.36519000 0.00000000 1
Si Si4 1 0.63481000 0.63481000 0.00000000 1
|
# generated using pymatgen
data_Eu(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91612400
_cell_length_b 3.91612400
_cell_length_c 10.09820199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(CoSi)2
_chemical_formula_sum 'Eu2 Co4 Si4'
_cell_volume 154.86630010
_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
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.00000000 0.00000000 0.63481000 1.0
Si Si7 1 0.50000000 0.50000000 0.86519000 1.0
Si Si8 1 0.50000000 0.50000000 0.13481000 1.0
Si Si9 1 0.00000000 0.00000000 0.36519000 1.0
|
[
[
0,
0,
0
],
[
2.641727557827439,
0.9127955518003195,
1.5477214871404796
],
[
0.5596058737981418,
2.7383866554009586,
1.5477214868761535
],
[
1.1690949558953456,
1.333375230247835,
3.233406701079434
],
[
2.0322384757302348,
2.3178069769534435,
-0.13796372706280124
]
] |
[
[
3.682788399842088,
0,
-1.3315767977273572
],
[
-0.48145496821650696,
3.651182207201279,
-1.33157679825601
],
[
0,
0,
5.75859657
]
] |
[
63,
27,
27,
14,
14
] |
[
1,
1,
1
] | -0.632503
| 0
| 0
| 139
| 139
|
[
"Eu",
"Co",
"Si"
] |
mp-22438
|
mp-22438
|
Ce(SiPt)2
|
# generated using pymatgen
data_Ce(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26433800
_cell_length_b 4.26433800
_cell_length_c 9.81120900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(SiPt)2
_chemical_formula_sum 'Ce2 Si4 Pt4'
_cell_volume 178.41270101
_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 1 0.00000000 0.50000000 0.25376000 1
Ce Ce1 1 0.50000000 0.00000000 0.74624000 1
Si Si2 1 0.50000000 0.50000000 0.50000000 1
Si Si3 1 0.50000000 0.00000000 0.13240500 1
Si Si4 1 0.00000000 0.00000000 0.50000000 1
Si Si5 1 0.00000000 0.50000000 0.86759500 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
Pt Pt7 1 0.00000000 0.50000000 0.62093900 1
Pt Pt8 1 0.50000000 0.00000000 0.37906100 1
Pt Pt9 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ce(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26433800
_cell_length_b 4.26433800
_cell_length_c 9.81120900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(SiPt)2
_chemical_formula_sum 'Ce2 Si4 Pt4'
_cell_volume 178.41270101
_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 1 0.00000000 0.50000000 0.25376000 1.0
Ce Ce1 1 0.50000000 0.00000000 0.74624000 1.0
Si Si2 1 0.50000000 0.50000000 0.50000000 1.0
Si Si3 1 0.50000000 0.00000000 0.13240500 1.0
Si Si4 1 0.00000000 0.00000000 0.50000000 1.0
Si Si5 1 0.00000000 0.50000000 0.86759500 1.0
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt7 1 0.00000000 0.50000000 0.62093900 1.0
Pt Pt8 1 0.50000000 0.00000000 0.37906100 1.0
Pt Pt9 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.3055769705456066e-16,
2.132169,
2.48969239584
],
[
2.132169,
0,
7.32151660416
],
[
2.132169,
2.132169,
4.9056045
],
[
2.132169,
0,
1.2990531276450001
],
[
0,
0,
4.9056045
],
[
-1.3055769705456066e-16,
2.132169,
8.512155872355
],
[
0,
0,
0
],
[
-1.3055769705456066e-16,
2.132169,
6.0921623052510006
],
[
2.132169,
0,
3.7190466947489997
],
[
2.132169,
2.132169,
2.611153941091213e-16
]
] |
[
[
4.264338,
0,
2.611153941091213e-16
],
[
-2.611153941091213e-16,
4.264338,
2.611153941091213e-16
],
[
0,
0,
9.811209
]
] |
[
58,
58,
14,
14,
14,
14,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.093993
| 0
| 0
| 129
| 129
|
[
"Ce",
"Pt",
"Si"
] |
mp-1237167
|
mp-1237167
|
K3AsF6
|
# generated using pymatgen
data_K3AsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84587889
_cell_length_b 8.22072122
_cell_length_c 6.80142084
_cell_angle_alpha 127.29073699
_cell_angle_beta 78.90219877
_cell_angle_gamma 107.92625535
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3AsF6
_chemical_formula_sum 'K3 As1 F6'
_cell_volume 289.72892029
_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 0.50000000 0.00000000 0.00000000 1
K K1 1 0.00000000 0.50000000 0.50000000 1
K K2 1 0.00000000 0.00000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77799200 0.05613700 0.27642900 1
F F5 1 0.22200800 0.94386300 0.72357100 1
F F6 1 0.78747800 0.78889500 0.71286900 1
F F7 1 0.21252200 0.21110500 0.28713100 1
F F8 1 0.07348100 0.76738600 0.99044100 1
F F9 1 0.92651900 0.23261400 0.00955900 1
|
# generated using pymatgen
data_K3AsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78890341
_cell_length_b 6.80142084
_cell_length_c 6.84587889
_cell_angle_alpha 101.09780123
_cell_angle_beta 100.36210794
_cell_angle_gamma 105.55746938
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3AsF6
_chemical_formula_sum 'K3 As1 F6'
_cell_volume 289.72891995
_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 0.00000000 0.00000000 0.50000000 1.0
K K1 1 0.50000000 0.00000000 0.00000000 1.0
K K2 1 0.00000000 0.50000000 0.00000000 1.0
As As3 1 0.00000000 0.00000000 0.00000000 1.0
F F4 1 0.94386300 0.22029200 0.22200800 1.0
F F5 1 0.05613700 0.77970800 0.77799200 1.0
F F6 1 0.21110500 0.92397400 0.21252200 1.0
F F7 1 0.78889500 0.07602600 0.78747800 1.0
F F8 1 0.23261400 0.22305500 0.92651900 1.0
F F9 1 0.76738600 0.77694500 0.07348100 1.0
|
[
[
-2.1484510465738438e-17,
6.502714474052213e-17,
3.4229394449999995
],
[
3.3390903702091164,
8.769249412254025e-18,
6.235323514152617
],
[
-1.0469001177851716,
3.1686514615564065,
-0.6545833936592186
],
[
0,
0,
0
],
[
5.8420402666991125,
1.396057135538368,
0.07887965327229196
],
[
-1.2576597618512226,
4.941245787574445,
4.236721697714507
],
[
-0.5248196336548813,
5.855503131080238,
-0.012518784921709101
],
[
5.1092001385027705,
0.48179979203257495,
4.328120135908507
],
[
1.0864057232065032,
1.4135671035149284,
5.766773209143869
],
[
3.497974781641386,
4.923735819597884,
-1.4511718581570716
]
] |
[
[
6.678180740418233,
0,
-1.2211107516947644
],
[
-2.093800235570343,
6.337302923112813,
-1.3091667873184372
],
[
0,
0,
6.845878889999999
]
] |
[
19,
19,
19,
33,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.728665
| 4.2458
| 0.05481
| 2
| 2
|
[
"As",
"F",
"K"
] |
mp-1227631
|
mp-1227631
|
Ca3CdO4
|
# generated using pymatgen
data_Ca3CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41069600
_cell_length_b 3.41069600
_cell_length_c 9.60930200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3CdO4
_chemical_formula_sum 'Ca3 Cd1 O4'
_cell_volume 111.78354191
_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 1 0.50000000 0.50000000 0.75322500 1
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1
Ca Ca2 1 0.50000000 0.50000000 0.24677500 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.00000000 0.00000000 0.25186700 1
O O5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.00000000 0.00000000 0.74813300 1
O O7 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ca3CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41069600
_cell_length_b 3.41069600
_cell_length_c 9.60930200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3CdO4
_chemical_formula_sum 'Ca3 Cd1 O4'
_cell_volume 111.78354191
_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 1 0.50000000 0.50000000 0.75322500 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.24677500 1.0
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.00000000 0.00000000 0.25186700 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
O O6 1 0.00000000 0.00000000 0.74813300 1.0
O O7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.705348,
1.705348,
7.2379664989500005
],
[
0,
0,
4.804651
],
[
1.705348,
1.705348,
2.37133550105
],
[
0,
0,
0
],
[
0,
0,
2.420266066834
],
[
1.705348,
1.705348,
2.0884489696323406e-16
],
[
0,
0,
7.189035933166
],
[
1.705348,
1.705348,
4.804651
]
] |
[
[
3.410696,
0,
2.0884489696323406e-16
],
[
-2.0884489696323406e-16,
3.410696,
2.0884489696323406e-16
],
[
0,
0,
9.609302
]
] |
[
20,
20,
20,
48,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.833082
| 1.7349
| 0.002791
| 123
| 123
|
[
"Ca",
"Cd",
"O"
] |
mp-553874
|
mp-553874
|
Ba2LaAg5S6
|
# generated using pymatgen
data_Ba2LaAg5S6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39357728
_cell_length_b 7.39357728
_cell_length_c 11.34352461
_cell_angle_alpha 85.04973553
_cell_angle_beta 85.04973553
_cell_angle_gamma 33.72379229
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LaAg5S6
_chemical_formula_sum 'Ba2 La1 Ag5 S6'
_cell_volume 342.86733063
_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 0.74914300 0.74914300 0.70729200 1
Ba Ba1 1 0.25085700 0.25085700 0.29270800 1
La La2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.64863800 0.64863800 0.03515000 1
Ag Ag4 1 0.35136200 0.35136200 0.96485000 1
Ag Ag5 1 0.01907200 0.01907200 0.74447900 1
Ag Ag6 1 0.98092800 0.98092800 0.25552100 1
Ag Ag7 1 0.00000000 0.00000000 0.00000000 1
S S8 1 0.41365700 0.41365700 0.74218900 1
S S9 1 0.15736200 0.15736200 0.89878100 1
S S10 1 0.84263800 0.84263800 0.10121900 1
S S11 1 0.58634300 0.58634300 0.25781100 1
S S12 1 0.86882200 0.86882200 0.44880300 1
S S13 1 0.13117800 0.13117800 0.55119700 1
|
# generated using pymatgen
data_Ba2LaAg5S6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.15140599
_cell_length_b 4.28924800
_cell_length_c 11.34352461
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.17324709
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LaAg5S6
_chemical_formula_sum 'Ba4 La2 Ag10 S12'
_cell_volume 685.73466041
_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 1 0.74914300 0.00000000 0.29270800 1.0
Ba Ba1 1 0.75085700 0.50000000 0.70729200 1.0
Ba Ba2 1 0.24914300 0.50000000 0.29270800 1.0
Ba Ba3 1 0.25085700 0.00000000 0.70729200 1.0
La La4 1 0.00000000 0.50000000 0.50000000 1.0
La La5 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.64863800 0.00000000 0.96485000 1.0
Ag Ag7 1 0.85136200 0.50000000 0.03515000 1.0
Ag Ag8 1 0.51907200 0.50000000 0.25552100 1.0
Ag Ag9 1 0.98092800 0.00000000 0.74447900 1.0
Ag Ag10 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag11 1 0.14863800 0.50000000 0.96485000 1.0
Ag Ag12 1 0.35136200 0.00000000 0.03515000 1.0
Ag Ag13 1 0.01907200 0.00000000 0.25552100 1.0
Ag Ag14 1 0.48092800 0.50000000 0.74447900 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
S S16 1 0.91365700 0.50000000 0.25781100 1.0
S S17 1 0.65736200 0.50000000 0.10121900 1.0
S S18 1 0.84263800 0.00000000 0.89878100 1.0
S S19 1 0.58634300 0.00000000 0.74218900 1.0
S S20 1 0.86882200 0.00000000 0.55119700 1.0
S S21 1 0.63117800 0.50000000 0.44880300 1.0
S S22 1 0.41365700 0.00000000 0.25781100 1.0
S S23 1 0.15736200 0.00000000 0.10121900 1.0
S S24 1 0.34263800 0.50000000 0.89878100 1.0
S S25 1 0.08634300 0.50000000 0.74218900 1.0
S S26 1 0.36882200 0.50000000 0.55119700 1.0
S S27 1 0.13117800 0.00000000 0.44880300 1.0
|
[
[
5.621226921334767e-16,
3.5355187990526735,
7.703091221189595
],
[
2.144623998996938,
3.5113620913603363,
3.002434474555422
],
[
2.1446239989969373,
7.823609416327546e-16,
5.671762305
],
[
8.432987296548863e-17,
4.95201232683459,
-0.04961225897941797
],
[
2.1446239989969382,
2.094868563578417,
10.755137954724434
],
[
2.1446239989969382,
6.778084665729095,
7.83135277445855
],
[
4.810555279401919e-16,
0.26879622468391345,
2.8741729212864677
],
[
0,
0,
0
],
[
2.1446239989969382,
1.2168976734418608,
8.308865706264253
],
[
2.144623998996938,
4.8290583490586645,
9.758139048535414
],
[
7.770769119940843e-18,
2.2178225413543435,
0.9473866472096047
],
[
-8.99466168807174e-17,
5.82998321697115,
2.3966599894807636
],
[
2.2390191163113006e-17,
1.848791482885197,
4.9236250323935495
],
[
2.144623998996938,
5.198089407527813,
5.781900663351468
]
] |
[
[
4.289247997993876,
0,
2.6264069157461965e-16
],
[
-2.144623998996938,
7.046880890413008,
-0.6379989142549823
],
[
0,
0,
11.34352461
]
] |
[
56,
56,
57,
47,
47,
47,
47,
47,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.274725
| 0
| 0
| 12
| 12
|
[
"Ag",
"Ba",
"La",
"S"
] |
mp-1101971
|
mp-1101971
|
FePS
|
# generated using pymatgen
data_FePS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51968200
_cell_length_b 5.55182800
_cell_length_c 5.59021824
_cell_angle_alpha 68.48780326
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FePS
_chemical_formula_sum 'Fe4 P4 S4'
_cell_volume 159.37503651
_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
Fe Fe0 1 0.99976800 0.72363700 0.29055200 1
Fe Fe1 1 0.49976800 0.27636300 0.20944800 1
Fe Fe2 1 0.00023200 0.27636300 0.70944800 1
Fe Fe3 1 0.50023200 0.72363700 0.79055200 1
P P4 1 0.62670200 0.85280700 0.36999100 1
P P5 1 0.12670200 0.14719300 0.13000900 1
P P6 1 0.37329800 0.14719300 0.63000900 1
P P7 1 0.87329800 0.85280700 0.86999100 1
S S8 1 0.37166600 0.66048600 0.18118400 1
S S9 1 0.87166600 0.33951400 0.31881600 1
S S10 1 0.62833400 0.33951400 0.81881600 1
S S11 1 0.12833400 0.66048600 0.68118400 1
|
# generated using pymatgen
data_FePS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55182800
_cell_length_b 5.51968200
_cell_length_c 5.59021824
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.51219674
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FePS
_chemical_formula_sum 'Fe4 P4 S4'
_cell_volume 159.37503658
_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
Fe Fe0 1 0.27636300 0.00023200 0.29055200 1.0
Fe Fe1 1 0.72363700 0.50023200 0.20944800 1.0
Fe Fe2 1 0.72363700 0.99976800 0.70944800 1.0
Fe Fe3 1 0.27636300 0.49976800 0.79055200 1.0
P P4 1 0.14719300 0.37329800 0.36999100 1.0
P P5 1 0.85280700 0.87329800 0.13000900 1.0
P P6 1 0.85280700 0.62670200 0.63000900 1.0
P P7 1 0.14719300 0.12670200 0.86999100 1.0
S S8 1 0.33951400 0.62833400 0.18118400 1.0
S S9 1 0.66048600 0.12833400 0.31881600 1.0
S S10 1 0.66048600 0.37166600 0.81881600 1.0
S S11 1 0.33951400 0.87166600 0.68118400 1.0
|
[
[
0.0012805662239999678,
1.4274383981018754,
1.0616151097212831
],
[
2.761121566224,
3.7376466462125784,
-0.3023573169510375
],
[
5.518401433776001,
3.7376466462125784,
2.492751803048962
],
[
2.7585604337760006,
1.4274383981018754,
3.856724229721283
],
[
2.060486251236001,
0.7602643629277781,
1.7686673724269106
],
[
4.820327251236001,
4.404820681386676,
-1.009409579656665
],
[
3.4591957487640004,
4.404820681386676,
1.7856995403433351
],
[
0.699354748764,
0.7602643629277781,
4.563776492426911
],
[
3.4682038697879998,
1.7536186837353773,
0.32165807408307784
],
[
0.7083628697880001,
3.4114663605790763,
0.4375997186871683
],
[
2.051478130212001,
3.4114663605790763,
3.232708838687168
],
[
4.811319130212,
1.7536186837353773,
3.116767194083078
]
] |
[
[
5.519682,
0,
3.3798304468056307e-16
],
[
-3.1627024334217806e-16,
5.165085044314454,
-2.0358513272297545
],
[
0,
0,
5.59021824
]
] |
[
26,
26,
26,
26,
15,
15,
15,
15,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.700215
| 0.5592
| 0
| 14
| 14
|
[
"Fe",
"P",
"S"
] |
mp-1114630
|
mp-1114630
|
Rb3PrCl6
|
# generated using pymatgen
data_Rb3PrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30814688
_cell_length_b 8.30814688
_cell_length_c 8.30814688
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3PrCl6
_chemical_formula_sum 'Rb3 Pr1 Cl6'
_cell_volume 405.50620129
_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 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76590100 0.23409900 0.23409800 1
Cl Cl5 1 0.23409800 0.23409800 0.76590100 1
Cl Cl6 1 0.23409800 0.76590100 0.76590100 1
Cl Cl7 1 0.23409800 0.76590200 0.23409800 1
Cl Cl8 1 0.76590100 0.23409900 0.76590200 1
Cl Cl9 1 0.76590200 0.76590200 0.23409800 1
|
# generated using pymatgen
data_Rb3PrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.74949400
_cell_length_b 11.74949400
_cell_length_c 11.74949400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3PrCl6
_chemical_formula_sum 'Rb12 Pr4 Cl24'
_cell_volume 1622.02480345
_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 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr12 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr13 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr14 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23409850 0.00000000 1.0
Cl Cl17 1 0.73409850 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76590150 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73409850 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26590150 1.0
Cl Cl21 1 0.76590150 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73409850 0.50000000 1.0
Cl Cl23 1 0.73409850 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26590150 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23409850 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76590150 1.0
Cl Cl27 1 0.76590150 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23409850 0.50000000 1.0
Cl Cl29 1 0.23409850 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76590150 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23409850 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76590150 1.0
Cl Cl33 1 0.26590150 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73409850 0.00000000 1.0
Cl Cl35 1 0.23409850 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26590150 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73409850 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26590150 1.0
Cl Cl39 1 0.26590150 0.50000000 0.00000000 1.0
|
[
[
2.398355418817475,
1.6958933803413396,
4.154073440000003
],
[
7.195066256452424,
5.087680141024017,
12.462220320000002
],
[
4.796710837634951,
3.391786760682677,
8.308146880000002
],
[
0,
0,
0
],
[
3.52125583248614,
5.195552527160769,
6.099002316461123
],
[
2.245796030626495,
1.5880277777781089,
8.308146880000002
],
[
6.0721538510066635,
1.5880277777781089,
10.517295597612323
],
[
3.52125583248614,
5.195552527160769,
10.517299751685762
],
[
6.072165842783758,
1.5880209942045873,
6.099002316461124
],
[
7.347620847932565,
5.1955525271607685,
8.308146880000002
]
] |
[
[
7.195066256452424,
0,
4.154073440000001
],
[
2.3983554188174736,
6.783573521365356,
4.154073440000001
],
[
0,
0,
8.30814688
]
] |
[
37,
37,
37,
59,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.416347
| 4.5266
| 0.077459
| 225
| 225
|
[
"Cl",
"Pr",
"Rb"
] |
mp-5267
|
mp-5267
|
Np(Al2Cu)4
|
# generated using pymatgen
data_Np(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73066471
_cell_length_b 6.73066471
_cell_length_c 6.73066471
_cell_angle_alpha 98.19292463
_cell_angle_beta 98.19292463
_cell_angle_gamma 135.64209990
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np(Al2Cu)4
_chemical_formula_sum 'Np1 Al8 Cu4'
_cell_volume 197.40231878
_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
Np Np0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.65467200 0.00000000 0.65467200 1
Al Al2 1 0.00000000 0.65467200 0.65467200 1
Al Al3 1 0.00000000 0.34532800 0.34532800 1
Al Al4 1 0.34532800 0.00000000 0.34532800 1
Al Al5 1 0.71690100 0.50000000 0.21690100 1
Al Al6 1 0.50000000 0.71690100 0.21690100 1
Al Al7 1 0.50000000 0.28309900 0.78309900 1
Al Al8 1 0.28309900 0.50000000 0.78309900 1
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1
Cu Cu10 1 0.50000000 0.00000000 0.00000000 1
Cu Cu11 1 0.00000000 0.50000000 0.00000000 1
Cu Cu12 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Np(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81431000
_cell_length_b 8.81431000
_cell_length_c 5.08166000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np(Al2Cu)4
_chemical_formula_sum 'Np2 Al16 Cu8'
_cell_volume 394.80463711
_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
Np Np0 1 0.00000000 0.00000000 0.00000000 1.0
Np Np1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.00000000 0.65467200 0.00000000 1.0
Al Al3 1 0.15467200 0.50000000 0.50000000 1.0
Al Al4 1 0.84532800 0.50000000 0.50000000 1.0
Al Al5 1 0.00000000 0.34532800 0.00000000 1.0
Al Al6 1 0.00000000 0.21690100 0.50000000 1.0
Al Al7 1 0.71690100 0.50000000 0.00000000 1.0
Al Al8 1 0.28309900 0.50000000 0.00000000 1.0
Al Al9 1 0.00000000 0.78309900 0.50000000 1.0
Al Al10 1 0.50000000 0.15467200 0.50000000 1.0
Al Al11 1 0.65467200 0.00000000 0.00000000 1.0
Al Al12 1 0.34532800 0.00000000 0.00000000 1.0
Al Al13 1 0.50000000 0.84532800 0.50000000 1.0
Al Al14 1 0.50000000 0.71690100 0.00000000 1.0
Al Al15 1 0.21690100 0.00000000 0.50000000 1.0
Al Al16 1 0.78309900 0.00000000 0.50000000 1.0
Al Al17 1 0.50000000 0.28309900 0.00000000 1.0
Cu Cu18 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu19 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu20 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu21 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu22 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu23 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu24 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu25 1 0.25000000 0.25000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.165331178986677,
4.080346920418702,
5.696769072068833
],
[
1.540333430890936,
4.080346920418701,
2.9522253613974043
],
[
5.518163483277179,
2.1523114496027773,
6.655933933537664
],
[
3.8931657351814373,
2.1523114496027773,
3.9113902228662343
],
[
1.8425006249663665,
1.3518698331160284,
2.2110089502409673
],
[
2.863163984322441,
1.3518698331160282,
6.437985482985238
],
[
4.195332929845674,
4.88078853690545,
3.17017381194983
],
[
5.215996289201748,
4.88078853690545,
7.397150344694101
],
[
3.5292484570840577,
3.116329185010739,
1.438747292467534
],
[
2.352832305171041,
6.232658370021478,
4.324497216827792
],
[
4.705664609669578,
6.232658370021477,
5.28366207838143
],
[
1.1764161525855206,
3.1163291850107386,
0.479582430913896
]
] |
[
[
4.705664608997074,
0,
1.918329723107276
],
[
2.352832305171041,
6.232658370021478,
0.9591648618277919
],
[
0,
0,
6.73066471
]
] |
[
93,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.223242
| 0
| 0
| 139
| 139
|
[
"Al",
"Cu",
"Np"
] |
mp-1214661
|
mp-1214661
|
Ba2HoCoCu2O7
|
# generated using pymatgen
data_Ba2HoCoCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84925100
_cell_length_b 3.91324600
_cell_length_c 11.82159700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2HoCoCu2O7
_chemical_formula_sum 'Ba2 Ho1 Co1 Cu2 O7'
_cell_volume 178.06949677
_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 0.50000000 0.50000000 0.18435500 1
Ba Ba1 1 0.50000000 0.50000000 0.81564500 1
Ho Ho2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.00000000 0.00000000 0.35945100 1
Cu Cu5 1 0.00000000 0.00000000 0.64054900 1
O O6 1 0.50000000 0.00000000 0.37931600 1
O O7 1 0.50000000 0.00000000 0.62068400 1
O O8 1 0.00000000 0.00000000 0.15313300 1
O O9 1 0.00000000 0.00000000 0.84686700 1
O O10 1 0.00000000 0.50000000 0.37922700 1
O O11 1 0.00000000 0.50000000 0.62077300 1
O O12 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ba2HoCoCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84925100
_cell_length_b 3.91324600
_cell_length_c 11.82159700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2HoCoCu2O7
_chemical_formula_sum 'Ba2 Ho1 Co1 Cu2 O7'
_cell_volume 178.06949677
_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 0.50000000 0.50000000 0.18435500 1.0
Ba Ba1 1 0.50000000 0.50000000 0.81564500 1.0
Ho Ho2 1 0.50000000 0.50000000 0.50000000 1.0
Co Co3 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.35945100 1.0
Cu Cu5 1 0.00000000 0.00000000 0.64054900 1.0
O O6 1 0.50000000 0.00000000 0.37931600 1.0
O O7 1 0.50000000 0.00000000 0.62068400 1.0
O O8 1 0.00000000 0.00000000 0.15313300 1.0
O O9 1 0.00000000 0.00000000 0.84686700 1.0
O O10 1 0.00000000 0.50000000 0.37922700 1.0
O O11 1 0.00000000 0.50000000 0.62077300 1.0
O O12 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
1.9246254999999999,
1.956623,
2.1793705149350004
],
[
1.9246254999999999,
1.956623,
9.642226485065
],
[
1.9246254999999999,
1.956623,
5.9107985
],
[
0,
0,
0
],
[
0,
0,
4.249284863247
],
[
0,
0,
7.572312136753001
],
[
1.9246255,
0,
4.484120887652
],
[
1.9246255,
0,
7.337476112348001
],
[
0,
0,
1.810276613401
],
[
0,
0,
10.011320386599001
],
[
-1.1980860470440457e-16,
1.956623,
4.4830687655190005
],
[
-1.1980860470440457e-16,
1.956623,
7.338528234481001
],
[
-1.1980860470440457e-16,
1.956623,
1.1980860470440457e-16
]
] |
[
[
3.849251,
0,
2.3569864581323746e-16
],
[
-2.3961720940880914e-16,
3.913246,
2.3961720940880914e-16
],
[
0,
0,
11.821597
]
] |
[
56,
56,
67,
27,
29,
29,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.230772
| 0
| 0.038593
| 47
| 47
|
[
"Ba",
"Co",
"Cu",
"Ho",
"O"
] |
mp-613989
|
mp-613989
|
Pu
|
# generated using pymatgen
data_Pu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55493400
_cell_length_b 6.01329136
_cell_length_c 10.95229690
_cell_angle_alpha 101.92945780
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu
_chemical_formula_sum Pu16
_cell_volume 293.50617872
_cell_formula_units_Z 16
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
Pu Pu0 1 0.75000000 0.35033200 0.53669600 1
Pu Pu1 1 0.75000000 0.66548900 0.84291600 1
Pu Pu2 1 0.25000000 0.01843300 0.61829500 1
Pu Pu3 1 0.25000000 0.64966800 0.46330400 1
Pu Pu4 1 0.25000000 0.30177600 0.92729200 1
Pu Pu5 1 0.25000000 0.86556500 0.89091800 1
Pu Pu6 1 0.75000000 0.55676400 0.36343100 1
Pu Pu7 1 0.25000000 0.74897400 0.17007000 1
Pu Pu8 1 0.75000000 0.69822400 0.07270800 1
Pu Pu9 1 0.75000000 0.89205200 0.67341300 1
Pu Pu10 1 0.75000000 0.98156700 0.38170500 1
Pu Pu11 1 0.25000000 0.44323600 0.63656900 1
Pu Pu12 1 0.75000000 0.25102600 0.82993000 1
Pu Pu13 1 0.25000000 0.33451100 0.15708400 1
Pu Pu14 1 0.75000000 0.13443500 0.10908200 1
Pu Pu15 1 0.25000000 0.10794800 0.32658700 1
|
# generated using pymatgen
data_Pu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01329136
_cell_length_b 4.55493400
_cell_length_c 10.95229690
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.92945780
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu
_chemical_formula_sum Pu16
_cell_volume 293.50617865
_cell_formula_units_Z 16
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
Pu Pu0 1 0.64966800 0.75000000 0.46330400 1.0
Pu Pu1 1 0.33451100 0.75000000 0.15708400 1.0
Pu Pu2 1 0.98156700 0.25000000 0.38170500 1.0
Pu Pu3 1 0.35033200 0.25000000 0.53669600 1.0
Pu Pu4 1 0.69822400 0.25000000 0.07270800 1.0
Pu Pu5 1 0.13443500 0.25000000 0.10908200 1.0
Pu Pu6 1 0.44323600 0.75000000 0.63656900 1.0
Pu Pu7 1 0.25102600 0.25000000 0.82993000 1.0
Pu Pu8 1 0.30177600 0.75000000 0.92729200 1.0
Pu Pu9 1 0.10794800 0.75000000 0.32658700 1.0
Pu Pu10 1 0.01843300 0.75000000 0.61829500 1.0
Pu Pu11 1 0.55676400 0.25000000 0.36343100 1.0
Pu Pu12 1 0.74897400 0.75000000 0.17007000 1.0
Pu Pu13 1 0.66548900 0.25000000 0.84291600 1.0
Pu Pu14 1 0.86556500 0.75000000 0.89091800 1.0
Pu Pu15 1 0.89205200 0.25000000 0.67341300 1.0
|
[
[
3.4162005000000004,
2.0611507640284565,
5.442594453634334
],
[
3.4162005,
3.9153521825084026,
8.404669531392845
],
[
1.1387335,
0.10844910551515861,
6.748838360766293
],
[
1.1387334999999998,
3.822270573526939,
4.26671155941253
],
[
1.1387335,
1.775475357562117,
9.780872479093631
],
[
1.1387334999999998,
5.092483590041136,
8.68170904248861
],
[
3.4162005000000004,
3.2756771975826924,
3.288351636480325
],
[
1.1387334999999998,
4.406529612874215,
0.9316892772181622
],
[
3.4162005,
4.1079459799932785,
-0.071566466046766
],
[
3.4162005,
5.248317771008965,
6.266606605631383
],
[
3.4162005,
5.774972232040237,
2.960467652280572
],
[
1.1387334999999998,
2.6077441399727035,
6.420954376566541
],
[
3.4162005000000004,
1.4768917246811808,
8.777616735828701
],
[
1.1387334999999998,
1.9680691550469929,
1.3046364816540197
],
[
3.4162005000000004,
0.7909377475142596,
1.0275969705582555
],
[
1.1387335,
0.6351035665464299,
3.4426994074154833
]
] |
[
[
4.554934,
0,
2.7890926717137254e-16
],
[
-3.6025565545362273e-16,
5.883421337555395,
-1.2429908869531356
],
[
0,
0,
10.9522969
]
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94
] |
[
1,
1,
1
] | 0.008192
| 0
| 0.008192
| 11
| 11
|
[
"Pu"
] |
mp-21893
|
mp-21893
|
MnTe2
|
# generated using pymatgen
data_MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69324900
_cell_length_b 6.69324900
_cell_length_c 6.69324900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTe2
_chemical_formula_sum 'Mn4 Te8'
_cell_volume 299.85475860
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.00000000 0.50000000 1
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1
Mn Mn3 1 0.00000000 0.50000000 0.50000000 1
Te Te4 1 0.36567000 0.36567000 0.36567000 1
Te Te5 1 0.13433000 0.63433000 0.86567000 1
Te Te6 1 0.86567000 0.13433000 0.63433000 1
Te Te7 1 0.63433000 0.86567000 0.13433000 1
Te Te8 1 0.63433000 0.63433000 0.63433000 1
Te Te9 1 0.86567000 0.36567000 0.13433000 1
Te Te10 1 0.13433000 0.86567000 0.36567000 1
Te Te11 1 0.36567000 0.13433000 0.86567000 1
|
# generated using pymatgen
data_MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69324900
_cell_length_b 6.69324900
_cell_length_c 6.69324900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTe2
_chemical_formula_sum 'Mn4 Te8'
_cell_volume 299.85475860
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.50000000 1.0
Te Te4 1 0.36567000 0.36567000 0.36567000 1.0
Te Te5 1 0.13433000 0.63433000 0.86567000 1.0
Te Te6 1 0.86567000 0.13433000 0.63433000 1.0
Te Te7 1 0.63433000 0.86567000 0.13433000 1.0
Te Te8 1 0.63433000 0.63433000 0.63433000 1.0
Te Te9 1 0.86567000 0.36567000 0.13433000 1.0
Te Te10 1 0.13433000 0.86567000 0.36567000 1.0
Te Te11 1 0.36567000 0.13433000 0.86567000 1.0
|
[
[
0,
0,
0
],
[
3.3466245,
0,
3.3466245
],
[
3.3466245,
3.3466245,
4.098432981873111e-16
],
[
-2.0492164909365555e-16,
3.3466245,
3.3466245
],
[
2.44752036183,
2.44752036183,
2.44752036183
],
[
0.8991041381699998,
4.245728638169999,
5.79414486183
],
[
5.79414486183,
0.89910413817,
4.24572863817
],
[
4.245728638169999,
5.79414486183,
0.8991041381700006
],
[
4.245728638169999,
4.245728638169999,
4.24572863817
],
[
5.79414486183,
2.44752036183,
0.8991041381700005
],
[
0.8991041381699997,
5.79414486183,
2.44752036183
],
[
2.44752036183,
0.89910413817,
5.79414486183
]
] |
[
[
6.693249,
0,
4.098432981873111e-16
],
[
-4.098432981873111e-16,
6.693249,
4.098432981873111e-16
],
[
0,
0,
6.693249
]
] |
[
25,
25,
25,
25,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.404525
| 0
| 0
| 205
| 205
|
[
"Mn",
"Te"
] |
mp-1187770
|
mp-1187770
|
Y2TlIn
|
# generated using pymatgen
data_Y2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36021023
_cell_length_b 5.36021023
_cell_length_c 5.36021023
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2TlIn
_chemical_formula_sum 'Y2 Tl1 In1'
_cell_volume 108.90064981
_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
Y Y0 1 0.75000000 0.75000000 0.75000000 1
Y Y1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Y2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58048200
_cell_length_b 7.58048200
_cell_length_c 7.58048200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2TlIn
_chemical_formula_sum 'Y8 Tl4 In4'
_cell_volume 435.60260000
_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
Y Y0 1 0.75000000 0.25000000 0.25000000 1.0
Y Y1 1 0.75000000 0.25000000 0.75000000 1.0
Y Y2 1 0.75000000 0.75000000 0.75000000 1.0
Y Y3 1 0.75000000 0.75000000 0.25000000 1.0
Y Y4 1 0.25000000 0.25000000 0.75000000 1.0
Y Y5 1 0.25000000 0.25000000 0.25000000 1.0
Y Y6 1 0.25000000 0.75000000 0.25000000 1.0
Y Y7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.5473594096017427,
1.0941483314622042,
2.6801051149999995
],
[
4.642078228805229,
3.282444994386614,
8.040315345
],
[
0,
0,
0
],
[
3.0947188192034853,
2.188296662924409,
5.36021023
]
] |
[
[
4.642078228805229,
0,
2.6801051149999995
],
[
1.5473594096017427,
4.376593325848819,
2.680105115
],
[
0,
0,
5.36021023
]
] |
[
39,
39,
81,
49
] |
[
1,
1,
1
] | -0.43063
| 0
| 0.000065
| 225
| 225
|
[
"In",
"Tl",
"Y"
] |
mp-1213845
|
mp-1213845
|
CoCu2GeSe4
|
# generated using pymatgen
data_CoCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52053100
_cell_length_b 6.79781500
_cell_length_c 7.85357600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCu2GeSe4
_chemical_formula_sum 'Co2 Cu4 Ge2 Se8'
_cell_volume 348.11261050
_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
Co Co0 1 0.50582900 0.33905200 0.00000000 1
Co Co1 1 0.00582900 0.66094800 0.50000000 1
Cu Cu2 1 0.51291200 0.82572200 0.24928000 1
Cu Cu3 1 0.01291200 0.17427800 0.25072000 1
Cu Cu4 1 0.01291200 0.17427800 0.74928000 1
Cu Cu5 1 0.51291200 0.82572200 0.75072000 1
Ge Ge6 1 0.00286700 0.66865800 0.00000000 1
Ge Ge7 1 0.50286700 0.33134200 0.50000000 1
Se Se8 1 0.87196200 0.33215100 0.00000000 1
Se Se9 1 0.37196200 0.66784900 0.50000000 1
Se Se10 1 0.88249900 0.83916100 0.25895200 1
Se Se11 1 0.38249900 0.16083900 0.24104800 1
Se Se12 1 0.38249900 0.16083900 0.75895200 1
Se Se13 1 0.88249900 0.83916100 0.74104800 1
Se Se14 1 0.38102000 0.66455300 0.00000000 1
Se Se15 1 0.88102000 0.33544700 0.50000000 1
|
# generated using pymatgen
data_CoCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52053100
_cell_length_b 6.79781500
_cell_length_c 7.85357600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCu2GeSe4
_chemical_formula_sum 'Co2 Cu4 Ge2 Se8'
_cell_volume 348.11261050
_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
Co Co0 1 0.50582900 0.33905200 0.00000000 1.0
Co Co1 1 0.00582900 0.66094800 0.50000000 1.0
Cu Cu2 1 0.51291200 0.82572200 0.75072000 1.0
Cu Cu3 1 0.01291200 0.17427800 0.74928000 1.0
Cu Cu4 1 0.01291200 0.17427800 0.25072000 1.0
Cu Cu5 1 0.51291200 0.82572200 0.24928000 1.0
Ge Ge6 1 0.00286700 0.66865800 0.00000000 1.0
Ge Ge7 1 0.50286700 0.33134200 0.50000000 1.0
Se Se8 1 0.87196200 0.33215100 0.00000000 1.0
Se Se9 1 0.37196200 0.66784900 0.50000000 1.0
Se Se10 1 0.88249900 0.83916100 0.74104800 1.0
Se Se11 1 0.38249900 0.16083900 0.75895200 1.0
Se Se12 1 0.38249900 0.16083900 0.24104800 1.0
Se Se13 1 0.88249900 0.83916100 0.25895200 1.0
Se Se14 1 0.38102000 0.66455300 0.00000000 1.0
Se Se15 1 0.88102000 0.33544700 0.50000000 1.0
|
[
[
3.298273675199,
2.30481277138,
3.4309009410744447e-16
],
[
0.038008175198999725,
4.49300222862,
3.9267880000000006
],
[
3.3444585962719997,
5.61310539743,
1.9577394252800007
],
[
0.08419309627199993,
1.18470960257,
1.9690485747200002
],
[
0.08419309627199993,
1.18470960257,
5.88452742528
],
[
3.3444585962719997,
5.61310539743,
5.895836574720001
],
[
0.018694362376999722,
4.54541338227,
2.794709970222797e-16
],
[
3.2789598623769995,
2.2524016177300004,
3.9267880000000006
],
[
5.685655251822,
2.2579010500649996,
4.86402539947635e-16
],
[
2.425389751822,
4.539913949935,
3.9267880000000006
],
[
5.754362086969,
5.704461233215,
2.033699212352001
],
[
2.494096586969,
1.093353766785,
1.8930887876480005
],
[
2.494096586969,
1.093353766785,
5.9604872123520005
],
[
5.754362086969,
5.704461233215,
5.819876787648001
],
[
2.48445272162,
4.517508351695,
4.2874646080947903e-16
],
[
5.74471822162,
2.280306648305,
3.9267880000000006
]
] |
[
[
6.520531,
0,
3.992673708945545e-16
],
[
-4.1624611904729324e-16,
6.797815,
4.1624611904729324e-16
],
[
0,
0,
7.853576
]
] |
[
27,
27,
29,
29,
29,
29,
32,
32,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.429446
| 0
| 0.060431
| 31
| 31
|
[
"Co",
"Cu",
"Ge",
"Se"
] |
mp-1178120
|
mp-1178120
|
LaTiNO2
|
# generated using pymatgen
data_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88060500
_cell_length_b 5.64129800
_cell_length_c 5.69048600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTiNO2
_chemical_formula_sum 'La2 Ti2 N2 O4'
_cell_volume 124.57412343
_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 1 0.00000000 0.25000000 0.23427900 1
La La1 1 0.00000000 0.75000000 0.76572100 1
Ti Ti2 1 0.50000000 0.25000000 0.73082000 1
Ti Ti3 1 0.50000000 0.75000000 0.26918000 1
N N4 1 0.50000000 0.00000000 0.50000000 1
N N5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.50000000 0.00000000 0.00000000 1
O O7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.00000000 0.75000000 0.21944800 1
O O9 1 0.00000000 0.25000000 0.78055200 1
|
# generated using pymatgen
data_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88060500
_cell_length_b 5.64129800
_cell_length_c 5.69048600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTiNO2
_chemical_formula_sum 'La2 Ti2 N2 O4'
_cell_volume 124.57412343
_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 1 0.00000000 0.25000000 0.76572100 1.0
La La1 1 0.00000000 0.75000000 0.23427900 1.0
Ti Ti2 1 0.50000000 0.25000000 0.26918000 1.0
Ti Ti3 1 0.50000000 0.75000000 0.73082000 1.0
N N4 1 0.50000000 0.00000000 0.50000000 1.0
N N5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.00000000 1.0
O O7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.00000000 0.75000000 0.78055200 1.0
O O9 1 0.00000000 0.25000000 0.21944800 1.0
|
[
[
-8.635746923420456e-17,
1.4103245,
1.333161369594
],
[
-2.590724077026137e-16,
4.2309735,
4.3573246304060005
],
[
1.9403025,
1.4103245,
4.15872097852
],
[
1.9403024999999998,
4.2309735,
1.5317650214800003
],
[
1.9403025,
0,
2.845243
],
[
1.9403024999999998,
2.820649,
2.8452430000000004
],
[
1.9403025,
0,
1.1880926230013037e-16
],
[
1.9403024999999998,
2.820649,
2.915242007685395e-16
],
[
-2.590724077026137e-16,
4.2309735,
1.2487657717280003
],
[
-8.635746923420456e-17,
1.4103245,
4.4417202282720005
]
] |
[
[
3.880605,
0,
2.3761852460026073e-16
],
[
-3.4542987693681824e-16,
5.641298,
3.4542987693681824e-16
],
[
0,
0,
5.690486
]
] |
[
57,
57,
22,
22,
7,
7,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.003807
| 0.7557
| 0.075601
| 51
| 51
|
[
"La",
"N",
"O",
"Ti"
] |
mp-30727
|
mp-30727
|
MgCdAg2
|
# generated using pymatgen
data_MgCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75847367
_cell_length_b 4.75847367
_cell_length_c 4.75847367
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCdAg2
_chemical_formula_sum 'Mg1 Cd1 Ag2'
_cell_volume 76.18825275
_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 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_MgCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72949800
_cell_length_b 6.72949800
_cell_length_c 6.72949800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCdAg2
_chemical_formula_sum 'Mg4 Cd4 Ag8'
_cell_volume 304.75301102
_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
Mg Mg0 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.7473060543062466,
1.9426387409948032,
4.758473669999999
],
[
0,
0,
0
],
[
4.12095908145937,
2.9139581114922057,
7.137710504999999
],
[
1.3736530271531227,
0.9713193704974011,
2.3792368349999995
]
] |
[
[
4.120959081459369,
0,
2.3792368350000004
],
[
1.373653027153123,
3.885277481989608,
2.3792368350000004
],
[
0,
0,
4.758473669999999
]
] |
[
12,
48,
47,
47
] |
[
1,
1,
1
] | -0.165586
| 0
| 0
| 225
| 225
|
[
"Mg",
"Cd",
"Ag"
] |
mp-1114649
|
mp-1114649
|
Rb2InGaBr6
|
# generated using pymatgen
data_Rb2InGaBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03751732
_cell_length_b 8.03751732
_cell_length_c 8.03751732
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2InGaBr6
_chemical_formula_sum 'Rb2 In1 Ga1 Br6'
_cell_volume 367.15611631
_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 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
In In2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.74017100 0.25982900 0.25982900 1
Br Br5 1 0.25982900 0.25982900 0.74017100 1
Br Br6 1 0.25982900 0.74017100 0.74017100 1
Br Br7 1 0.25982900 0.74017100 0.25982900 1
Br Br8 1 0.74017100 0.25982900 0.74017100 1
Br Br9 1 0.74017100 0.74017100 0.25982900 1
|
# generated using pymatgen
data_Rb2InGaBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.36676600
_cell_length_b 11.36676600
_cell_length_c 11.36676600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2InGaBr6
_chemical_formula_sum 'Rb8 In4 Ga4 Br24'
_cell_volume 1468.62446591
_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 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
In In8 1 0.00000000 0.50000000 0.00000000 1.0
In In9 1 0.00000000 0.00000000 0.50000000 1.0
In In10 1 0.50000000 0.50000000 0.50000000 1.0
In In11 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.25982900 0.00000000 1.0
Br Br17 1 0.75982900 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.74017100 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.75982900 1.0
Br Br20 1 0.00000000 0.50000000 0.24017100 1.0
Br Br21 1 0.74017100 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.75982900 0.50000000 1.0
Br Br23 1 0.75982900 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.24017100 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.25982900 1.0
Br Br26 1 0.00000000 0.00000000 0.74017100 1.0
Br Br27 1 0.74017100 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.25982900 0.50000000 1.0
Br Br29 1 0.25982900 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.74017100 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.25982900 1.0
Br Br32 1 0.50000000 0.50000000 0.74017100 1.0
Br Br33 1 0.24017100 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.75982900 0.00000000 1.0
Br Br35 1 0.25982900 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.24017100 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.75982900 1.0
Br Br38 1 0.50000000 0.00000000 0.24017100 1.0
Br Br39 1 0.24017100 0.50000000 0.00000000 1.0
|
[
[
2.3202313941591393,
1.640651352731844,
4.01875866
],
[
6.960694182477418,
4.921954058195534,
12.05627598
],
[
4.640462788318279,
3.2813027054636903,
8.03751732
],
[
0,
0,
0
],
[
3.5259581999850904,
4.857450209611529,
6.107138747738281
],
[
2.411453611651899,
1.7051552013158497,
8.03751732
],
[
5.754967376651469,
1.705155201315849,
9.967895892261721
],
[
3.5259581999850886,
4.857450209611529,
9.967895892261721
],
[
5.754967376651469,
1.705155201315849,
6.10713874773828
],
[
6.869471964984658,
4.857450209611528,
8.037517320000001
]
] |
[
[
6.960694182477418,
0,
4.0187586600000005
],
[
2.3202313941591397,
6.562605410927379,
4.0187586600000005
],
[
0,
0,
8.03751732
]
] |
[
37,
37,
49,
31,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.48994
| 1.1626
| 0.050291
| 225
| 225
|
[
"Br",
"Ga",
"In",
"Rb"
] |
mp-1208162
|
mp-1208162
|
Tl2GeF6
|
# generated using pymatgen
data_Tl2GeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96381946
_cell_length_b 5.96381946
_cell_length_c 5.01788800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999401
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2GeF6
_chemical_formula_sum 'Tl2 Ge1 F6'
_cell_volume 154.56124133
_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
Tl Tl0 1 0.33333300 0.66666700 0.31718400 1
Tl Tl1 1 0.66666700 0.33333300 0.68281600 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.85250300 0.14749700 0.20718200 1
F F4 1 0.14749700 0.85250300 0.79281800 1
F F5 1 0.85250300 0.70500600 0.20718200 1
F F6 1 0.14749700 0.29499400 0.79281800 1
F F7 1 0.29499400 0.14749700 0.20718200 1
F F8 1 0.70500600 0.85250300 0.79281800 1
|
# generated using pymatgen
data_Tl2GeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96381946
_cell_length_b 5.96381946
_cell_length_c 5.01788800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2GeF6
_chemical_formula_sum 'Tl2 Ge1 F6'
_cell_volume 154.56123200
_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
Tl Tl0 1 0.33333333 0.66666667 0.31718400 1.0
Tl Tl1 1 0.66666667 0.33333333 0.68281600 1.0
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1.0
F F3 1 0.85250300 0.14749700 0.20718200 1.0
F F4 1 0.14749700 0.85250300 0.79281800 1.0
F F5 1 0.85250300 0.70500600 0.20718200 1.0
F F6 1 0.14749700 0.29499400 0.79281800 1.0
F F7 1 0.29499400 0.14749700 0.20718200 1.0
F F8 1 0.70500600 0.85250300 0.79281800 1.0
|
[
[
3.4262942126080014,
3.44321297845892,
-3.5997145560781337e-7
],
[
1.5915937873920007,
1.7216064892294605,
2.9819095500142723
],
[
0,
0,
0
],
[
3.9782719283840007,
0.7617953770256334,
1.319468138695365
],
[
1.0396160716160017,
4.403024090662746,
1.662441051347451
],
[
3.9782719283840007,
0.7617953770256328,
4.644351162020506
],
[
1.0396160716160017,
4.403024090662746,
-1.662441971977689
],
[
3.9782719283840016,
3.6412287136371138,
2.981909349326946
],
[
1.0396160716160006,
1.5235907540512656,
-1.5928412994991815e-7
]
] |
[
[
5.017888,
0,
3.072570238839957e-16
],
[
1.977386614960028e-15,
5.164819467688379,
-2.981910269957184
],
[
0,
0,
5.96381946
]
] |
[
81,
81,
32,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.548083
| 4.8418
| 0
| 164
| 164
|
[
"F",
"Ge",
"Tl"
] |
mp-1105138
|
mp-1105138
|
SrFe4(CuO4)3
|
# generated using pymatgen
data_SrFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47676834
_cell_length_b 6.47721231
_cell_length_c 6.45692550
_cell_angle_alpha 70.59118368
_cell_angle_beta 70.58359459
_cell_angle_gamma 109.52676046
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrFe4(CuO4)3
_chemical_formula_sum 'Sr1 Fe4 Cu3 O12'
_cell_volume 208.67964928
_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 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.99999800 0.50000000 0.00000100 1
Fe Fe2 1 0.49999900 0.49999900 0.50000000 1
Fe Fe3 1 0.50000100 0.00000200 0.99999900 1
Fe Fe4 1 0.00000300 0.00000100 0.49999900 1
Cu Cu5 1 0.49999900 0.99999900 0.50000200 1
Cu Cu6 1 0.50000200 0.50000000 0.99999900 1
Cu Cu7 1 0.00000000 0.49999800 0.49999800 1
O O8 1 0.83026800 0.51425400 0.31460800 1
O O9 1 0.16973000 0.48574400 0.68539300 1
O O10 1 0.82833900 0.14505000 0.68652900 1
O O11 1 0.17166100 0.85495000 0.31347100 1
O O12 1 0.68398400 0.16973400 0.14486500 1
O O13 1 0.31601500 0.83026600 0.85513700 1
O O14 1 0.31671000 0.17167300 0.51486400 1
O O15 1 0.68329100 0.82832800 0.48513400 1
O O16 1 0.48574900 0.31602900 0.82884500 1
O O17 1 0.51425100 0.68397100 0.17115500 1
O O18 1 0.85493100 0.68328600 0.83157800 1
O O19 1 0.14506800 0.31671400 0.16842100 1
|
# generated using pymatgen
data_SrFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47316439
_cell_length_b 7.47316439
_cell_length_c 7.47316439
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrFe4(CuO4)3
_chemical_formula_sum 'Sr2 Fe8 Cu6 O24'
_cell_volume 417.36267538
_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 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe3 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe4 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe5 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe7 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe8 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe9 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.50000000 1.0
O O16 1 0.00000000 0.68468900 0.82956500 1.0
O O17 1 0.50000000 0.81531100 0.67043500 1.0
O O18 1 0.00000000 0.31531100 0.82956500 1.0
O O19 1 0.50000000 0.18468900 0.67043500 1.0
O O20 1 0.18468900 0.67043500 0.50000000 1.0
O O21 1 0.31531100 0.82956500 0.00000000 1.0
O O22 1 0.81531100 0.67043500 0.50000000 1.0
O O23 1 0.68468900 0.82956500 0.00000000 1.0
O O24 1 0.17043500 0.00000000 0.31531100 1.0
O O25 1 0.32956500 0.50000000 0.18468900 1.0
O O26 1 0.17043500 0.00000000 0.68468900 1.0
O O27 1 0.32956500 0.50000000 0.81531100 1.0
O O28 1 0.50000000 0.18468900 0.32956500 1.0
O O29 1 0.00000000 0.31531100 0.17043500 1.0
O O30 1 0.50000000 0.81531100 0.32956500 1.0
O O31 1 0.00000000 0.68468900 0.17043500 1.0
O O32 1 0.68468900 0.17043500 0.00000000 1.0
O O33 1 0.81531100 0.32956500 0.50000000 1.0
O O34 1 0.31531100 0.17043500 0.00000000 1.0
O O35 1 0.18468900 0.32956500 0.50000000 1.0
O O36 1 0.67043500 0.50000000 0.81531100 1.0
O O37 1 0.82956500 0.00000000 0.68468900 1.0
O O38 1 0.67043500 0.50000000 0.18468900 1.0
O O39 1 0.82956500 0.00000000 0.31531100 1.0
|
[
[
0,
0,
0
],
[
1.0988388735470835e-9,
0.000010580483148894545,
3.2386126303587535
],
[
-1.5222193301344977,
2.6451260773891487,
-1.0833515795592386
],
[
1.522774839221535,
2.6451154969059996,
1.0824291328752873
],
[
0.0005463724562673042,
5.290225703570425,
3.237677213793115
],
[
4.567756830798564,
2.6451260773891487,
0.009582069107053922
],
[
1.522771793677946,
2.645110206664426,
4.321020168609689
],
[
0.0005615990753780054,
5.290241574295148,
-0.0009440239976797013
],
[
4.690955493494917,
0.8979232828882635,
2.2277454164134283
],
[
-1.6454119028425112,
4.392328871890033,
-0.06291091754240956
],
[
2.4318357933396735,
0.9081281588850798,
0.6385309612312875
],
[
0.6137077962138946,
4.382113415410069,
1.526310016705597
],
[
0.08021434199047058,
1.6718009813424555,
2.094361010006213
],
[
2.965320113130005,
3.6184458831942674,
0.0704864241252448
],
[
-1.0545262778480964,
3.6147691653001317,
3.6959083994735993
],
[
4.100079001834758,
1.6754671187534422,
-1.5310674005189786
],
[
2.608505790959918,
2.7205120198228543,
2.7930152545538407
],
[
0.43703779859364883,
2.569729554472294,
-0.628174276616956
],
[
1.467501979345647,
0.7674500549414229,
4.378460628658895
],
[
1.5780507457398512,
4.5227968095953,
-2.2136196315578296
]
] |
[
[
6.089988340909743,
0,
-2.145676797687302
],
[
-3.044444751356176,
5.290241574295148,
-2.1666945343758126
],
[
0,
0,
6.47721231
]
] |
[
38,
26,
26,
26,
26,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.511503
| 0
| 0
| 204
| 204
|
[
"Cu",
"Fe",
"O",
"Sr"
] |
mp-27734
|
mp-27734
|
CrBr3
|
# generated using pymatgen
data_CrBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77674707
_cell_length_b 7.77674707
_cell_length_c 7.77674735
_cell_angle_alpha 48.96870607
_cell_angle_beta 48.96870607
_cell_angle_gamma 48.96870931
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrBr3
_chemical_formula_sum 'Cr2 Br6'
_cell_volume 245.71947512
_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
Cr Cr0 1 0.66657200 0.66657200 0.66657200 1
Cr Cr1 1 0.33342800 0.33342800 0.33342800 1
Br Br2 1 0.93011200 0.57129700 0.28823400 1
Br Br3 1 0.57129700 0.28823400 0.93011200 1
Br Br4 1 0.28823400 0.93011200 0.57129700 1
Br Br5 1 0.42870300 0.71176600 0.06988800 1
Br Br6 1 0.71176600 0.06988800 0.42870300 1
Br Br7 1 0.06988800 0.42870300 0.71176600 1
|
# generated using pymatgen
data_CrBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44606386
_cell_length_b 6.44606386
_cell_length_c 20.48523742
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrBr3
_chemical_formula_sum 'Cr6 Br18'
_cell_volume 737.15843689
_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
Cr Cr0 1 0.33333333 0.66666667 0.33323867 1.0
Cr Cr1 1 0.33333333 0.66666667 0.00009467 1.0
Cr Cr2 1 0.00000000 0.00000000 0.66657200 1.0
Cr Cr3 1 0.00000000 0.00000000 0.33342800 1.0
Cr Cr4 1 0.66666667 0.33333333 0.99990533 1.0
Cr Cr5 1 0.66666667 0.33333333 0.66676133 1.0
Br Br6 1 0.66689767 0.97498033 0.26321433 1.0
Br Br7 1 0.30808267 0.33310233 0.26321433 1.0
Br Br8 1 0.02501967 0.69191733 0.26321433 1.0
Br Br9 1 0.35858400 0.00023100 0.07011900 1.0
Br Br10 1 0.64164700 0.64141600 0.07011900 1.0
Br Br11 1 0.99976900 0.35835300 0.07011900 1.0
Br Br12 1 0.33356433 0.30831367 0.59654767 1.0
Br Br13 1 0.97474933 0.66643567 0.59654767 1.0
Br Br14 1 0.69168633 0.02525067 0.59654767 1.0
Br Br15 1 0.02525067 0.33356433 0.40345233 1.0
Br Br16 1 0.30831367 0.97474933 0.40345233 1.0
Br Br17 1 0.66643567 0.69168633 0.40345233 1.0
Br Br18 1 0.00023100 0.64164700 0.92988100 1.0
Br Br19 1 0.64141600 0.99976900 0.92988100 1.0
Br Br20 1 0.35835300 0.35858400 0.92988100 1.0
Br Br21 1 0.69191733 0.66689767 0.73678567 1.0
Br Br22 1 0.97498033 0.30808267 0.73678567 1.0
Br Br23 1 0.33310233 0.02501967 0.73678567 1.0
|
[
[
5.460086084204494,
3.5901875042752445,
3.563752565921496
],
[
2.7312062056073994,
1.7958585706802654,
9.556069455192947
],
[
5.513867649628808,
5.0096260868690194,
5.646963441745583
],
[
3.0191004892781184,
3.077031964483857,
3.9321623998727833
],
[
6.1265207685089,
1.5524416043687261,
4.890750068930748
],
[
5.172191800533775,
2.3090141104716517,
9.187659621241659
],
[
2.064771521302993,
3.833604470586782,
8.229071952183693
],
[
2.6774246401830855,
0.37641998808649046,
7.472858579368862
]
] |
[
[
5.866398017453875,
0,
2.671537335557222
],
[
2.324894272358018,
5.386046074955509,
2.671537335557222
],
[
0,
0,
7.77674735
]
] |
[
24,
24,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.217388
| 1.2905
| 0
| 148
| 148
|
[
"Cr",
"Br"
] |
mp-1227971
|
mp-1227971
|
BaCdSn
|
# generated using pymatgen
data_BaCdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66146497
_cell_length_b 6.66146497
_cell_length_c 8.53825096
_cell_angle_alpha 50.15967840
_cell_angle_beta 50.15967840
_cell_angle_gamma 46.68657286
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdSn
_chemical_formula_sum 'Ba2 Cd2 Sn2'
_cell_volume 197.47857013
_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 1 0.54304300 0.54304300 0.70718300 1
Ba Ba1 1 0.45695700 0.45695700 0.29281700 1
Cd Cd2 1 0.16031500 0.16031500 0.27738200 1
Cd Cd3 1 0.83968500 0.83968500 0.72261800 1
Sn Sn4 1 0.83925000 0.83925000 0.10192700 1
Sn Sn5 1 0.16075000 0.16075000 0.89807300 1
|
# generated using pymatgen
data_BaCdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.23647790
_cell_length_b 5.27906800
_cell_length_c 8.53825096
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.26743271
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdSn
_chemical_formula_sum 'Ba4 Cd4 Sn4'
_cell_volume 394.95713987
_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 1 0.45695700 0.00000000 0.20673100 1.0
Ba Ba1 1 0.54304300 0.00000000 0.79326900 1.0
Ba Ba2 1 0.95695700 0.50000000 0.20673100 1.0
Ba Ba3 1 0.04304300 0.50000000 0.79326900 1.0
Cd Cd4 1 0.33968500 0.50000000 0.40198800 1.0
Cd Cd5 1 0.66031500 0.50000000 0.59801200 1.0
Cd Cd6 1 0.83968500 0.00000000 0.40198800 1.0
Cd Cd7 1 0.16031500 0.00000000 0.59801200 1.0
Sn Sn8 1 0.16075000 0.00000000 0.21957300 1.0
Sn Sn9 1 0.83925000 0.00000000 0.78042700 1.0
Sn Sn10 1 0.66075000 0.50000000 0.21957300 1.0
Sn Sn11 1 0.33925000 0.50000000 0.78042700 1.0
|
[
[
3.1203035659428373,
1.2639849079808634,
6.094036913793574
],
[
4.087744861507815,
4.850167821802591,
3.851581610233199
],
[
1.7261080269750229,
2.4578160275401917,
2.6623445120994336
],
[
5.48194040047563,
3.6563367022432645,
7.283274011927339
],
[
4.586400347899756,
1.3425028573367426,
2.6957361390554797
],
[
2.6216480795508965,
4.771649872446712,
7.249882384971293
]
] |
[
[
4.847214807938867,
0,
2.0911880679310366
],
[
2.360833619511785,
6.114152729783455,
1.1910988894300583
],
[
0,
0,
6.663331566665679
]
] |
[
56,
56,
48,
48,
50,
50
] |
[
1,
1,
1
] | -0.528148
| 0
| 0
| 12
| 12
|
[
"Ba",
"Cd",
"Sn"
] |
mp-756828
|
mp-756828
|
Mn6O5F7
|
# generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73081100
_cell_length_b 5.72699204
_cell_length_c 7.87890331
_cell_angle_alpha 86.53429477
_cell_angle_beta 88.82132844
_cell_angle_gamma 88.81586131
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn6 O5 F7'
_cell_volume 212.98979776
_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
Mn Mn0 1 0.51304200 0.51030600 0.01122400 1
Mn Mn1 1 0.55075700 0.82700300 0.65926100 1
Mn Mn2 1 0.48811900 0.16859600 0.33400700 1
Mn Mn3 1 0.97194500 0.33262800 0.68265100 1
Mn Mn4 1 0.98685900 0.66346300 0.32157200 1
Mn Mn5 1 0.98792400 0.98610400 0.98943600 1
O O6 1 0.80967100 0.04161200 0.77454300 1
O O7 1 0.81103100 0.70661900 0.09624800 1
O O8 1 0.69295800 0.52751900 0.78048400 1
O O9 1 0.69091200 0.87886000 0.42656400 1
O O10 1 0.31180500 0.46362300 0.23461300 1
F F11 1 0.79346200 0.36288200 0.43723700 1
F F12 1 0.70763000 0.20010700 0.10881200 1
F F13 1 0.28582300 0.13957100 0.57152300 1
F F14 1 0.31322700 0.80511000 0.87992100 1
F F15 1 0.17437700 0.62450500 0.56361700 1
F F16 1 0.20071100 0.97148100 0.21202400 1
F F17 1 0.20974900 0.29000800 0.91626200 1
|
# generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73081100
_cell_length_b 5.72699204
_cell_length_c 7.87890331
_cell_angle_alpha 86.53429477
_cell_angle_beta 88.82132844
_cell_angle_gamma 88.81586131
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn6 O5 F7'
_cell_volume 212.98979772
_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
Mn Mn0 1 0.51304200 0.51030600 0.01122400 1.0
Mn Mn1 1 0.55075700 0.82700300 0.65926100 1.0
Mn Mn2 1 0.48811900 0.16859600 0.33400700 1.0
Mn Mn3 1 0.97194500 0.33262800 0.68265100 1.0
Mn Mn4 1 0.98685900 0.66346300 0.32157200 1.0
Mn Mn5 1 0.98792400 0.98610400 0.98943600 1.0
O O6 1 0.80967100 0.04161200 0.77454300 1.0
O O7 1 0.81103100 0.70661900 0.09624800 1.0
O O8 1 0.69295800 0.52751900 0.78048400 1.0
O O9 1 0.69091200 0.87886000 0.42656400 1.0
O O10 1 0.31180500 0.46362300 0.23461300 1.0
F F11 1 0.79346200 0.36288200 0.43723700 1.0
F F12 1 0.70763000 0.20010700 0.10881200 1.0
F F13 1 0.28582300 0.13957100 0.57152300 1.0
F F14 1 0.31322700 0.80511000 0.87992100 1.0
F F15 1 0.17437700 0.62450500 0.56361700 1.0
F F16 1 0.20071100 0.97148100 0.21202400 1.0
F F17 1 0.20974900 0.29000800 0.91626200 1.0
|
[
[
2.483364800668154,
2.916621070948115,
0.3150283766995061
],
[
2.69698341230035,
4.726682373982089,
5.53416085743569
],
[
2.3274671208435267,
0.9635995776604005,
2.737478074340329
],
[
4.63412140379105,
1.90111390731704,
5.588281817560993
],
[
4.741468527338761,
3.791980038632603,
2.859362666791514
],
[
4.782400896315117,
5.636013890775769,
8.233201436935408
],
[
3.8342195029057553,
0.23783070550668217,
6.195747891493578
],
[
3.9146367734947423,
4.038635376680435,
1.0818868711620415
],
[
3.3362483142000015,
3.015000863649415,
6.3994210656176085
],
[
3.36565923577658,
5.023067717043225,
3.732355775623682
],
[
1.5263583507954415,
2.649807391596763,
2.0393437491196957
],
[
3.793296604488004,
2.0740286954646696,
3.6477937760310826
],
[
3.3692181721962537,
1.1436986683366732,
0.995459127384162
],
[
1.3674163263718404,
0.797709059845072,
4.579108909185042
],
[
1.571075955967889,
4.601554342749324,
7.242025257180007
],
[
0.894248796777111,
3.569318099164917,
4.67385860636984
],
[
1.0574061024052817,
5.552437076236112,
2.026378118845667
],
[
1.024337486919517,
1.6575220427420427,
7.339952821299852
]
] |
[
[
4.729810007944311,
0,
0.09731395825280478
],
[
0.11125406045076654,
5.715435583646116,
0.346202902137405
],
[
0,
0,
7.87890331
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.41294
| 0
| 0.071011
| 1
| 1
|
[
"F",
"Mn",
"O"
] |
mp-1112991
|
mp-1112991
|
Cs3InCl6
|
# generated using pymatgen
data_Cs3InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22435473
_cell_length_b 8.22435473
_cell_length_c 8.22435473
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3InCl6
_chemical_formula_sum 'Cs3 In1 Cl6'
_cell_volume 393.36027939
_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 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.78082600 0.21917400 0.21917400 1
Cl Cl5 1 0.21917400 0.21917400 0.78082600 1
Cl Cl6 1 0.21917400 0.78082600 0.78082600 1
Cl Cl7 1 0.21917400 0.78082600 0.21917400 1
Cl Cl8 1 0.78082600 0.21917400 0.78082600 1
Cl Cl9 1 0.78082600 0.78082600 0.21917400 1
|
# generated using pymatgen
data_Cs3InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.63099400
_cell_length_b 11.63099400
_cell_length_c 11.63099400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3InCl6
_chemical_formula_sum 'Cs12 In4 Cl24'
_cell_volume 1573.44111793
_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 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs6 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs8 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs9 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs10 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.21917400 0.00000000 1.0
Cl Cl17 1 0.71917400 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.78082600 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.71917400 1.0
Cl Cl20 1 0.00000000 0.50000000 0.28082600 1.0
Cl Cl21 1 0.78082600 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.71917400 0.50000000 1.0
Cl Cl23 1 0.71917400 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.28082600 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.21917400 1.0
Cl Cl26 1 0.00000000 0.00000000 0.78082600 1.0
Cl Cl27 1 0.78082600 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.21917400 0.50000000 1.0
Cl Cl29 1 0.21917400 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.78082600 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.21917400 1.0
Cl Cl32 1 0.50000000 0.50000000 0.78082600 1.0
Cl Cl33 1 0.28082600 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.71917400 0.00000000 1.0
Cl Cl35 1 0.21917400 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.28082600 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.71917400 1.0
Cl Cl38 1 0.50000000 0.00000000 0.28082600 1.0
Cl Cl39 1 0.28082600 0.50000000 0.00000000 1.0
|
[
[
2.374166708638238,
1.6787893793454403,
4.112177365000001
],
[
7.1225001259147085,
5.036368138036328,
12.336532094999999
],
[
4.7483334172764735,
3.357578758690883,
8.22435473
],
[
0,
0,
0
],
[
3.4148779370363895,
5.243369583667138,
5.914742088593018
],
[
2.081422456796308,
1.4717879337146318,
8.22435473
],
[
6.081788897516556,
1.471787933714631,
10.533967371406979
],
[
3.4148779370363913,
5.243369583667139,
10.53396737140698
],
[
6.081788897516556,
1.471787933714631,
5.914742088593019
],
[
7.415244377756639,
5.243369583667137,
8.22435473
]
] |
[
[
7.1225001259147085,
0,
4.112177364999999
],
[
2.374166708638235,
6.715157517381773,
4.112177364999999
],
[
0,
0,
8.22435473
]
] |
[
55,
55,
55,
49,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.014011
| 3.7216
| 0.020727
| 225
| 225
|
[
"Cl",
"Cs",
"In"
] |
mp-560157
|
mp-560157
|
LiMgVO4
|
# generated using pymatgen
data_LiMgVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21028392
_cell_length_b 5.21028392
_cell_length_c 6.32334000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.49501365
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMgVO4
_chemical_formula_sum 'Li2 Mg2 V2 O8'
_cell_volume 157.42856336
_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 1 0.83729800 0.16270200 0.75000000 1
Li Li1 1 0.16270200 0.83729800 0.25000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Mg Mg3 1 0.50000000 0.50000000 0.00000000 1
V V4 1 0.14581300 0.85418700 0.75000000 1
V V5 1 0.85418700 0.14581300 0.25000000 1
O O6 1 0.26006500 0.73993500 0.97054600 1
O O7 1 0.73439400 0.77408900 0.25000000 1
O O8 1 0.26560600 0.22591100 0.75000000 1
O O9 1 0.73993500 0.26006500 0.47054600 1
O O10 1 0.73993500 0.26006500 0.02945400 1
O O11 1 0.77408900 0.73439400 0.75000000 1
O O12 1 0.22591100 0.26560600 0.25000000 1
O O13 1 0.26006500 0.73993500 0.52945400 1
|
# generated using pymatgen
data_LiMgVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71390600
_cell_length_b 8.71432799
_cell_length_c 6.32334000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMgVO4
_chemical_formula_sum 'Li4 Mg4 V4 O16'
_cell_volume 314.85712627
_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 1 0.50000000 0.66270200 0.75000000 1.0
Li Li1 1 0.50000000 0.33729800 0.25000000 1.0
Li Li2 1 0.00000000 0.16270200 0.75000000 1.0
Li Li3 1 0.00000000 0.83729800 0.25000000 1.0
Mg Mg4 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg5 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg6 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.00000000 0.50000000 0.00000000 1.0
V V8 1 0.50000000 0.35418700 0.75000000 1.0
V V9 1 0.50000000 0.64581300 0.25000000 1.0
V V10 1 0.00000000 0.85418700 0.75000000 1.0
V V11 1 0.00000000 0.14581300 0.25000000 1.0
O O12 1 0.50000000 0.23993500 0.97054600 1.0
O O13 1 0.75424150 0.01984750 0.25000000 1.0
O O14 1 0.24575850 0.98015250 0.75000000 1.0
O O15 1 0.50000000 0.76006500 0.47054600 1.0
O O16 1 0.50000000 0.76006500 0.02945400 1.0
O O17 1 0.75424150 0.98015250 0.75000000 1.0
O O18 1 0.24575850 0.01984750 0.25000000 1.0
O O19 1 0.50000000 0.23993500 0.52945400 1.0
O O20 1 0.00000000 0.73993500 0.97054600 1.0
O O21 1 0.25424150 0.51984750 0.25000000 1.0
O O22 1 0.74575850 0.48015250 0.75000000 1.0
O O23 1 0.00000000 0.26006500 0.47054600 1.0
O O24 1 0.00000000 0.26006500 0.02945400 1.0
O O25 1 0.25424150 0.48015250 0.75000000 1.0
O O26 1 0.74575850 0.51984750 0.25000000 1.0
O O27 1 0.00000000 0.73993500 0.52945400 1.0
|
[
[
-0.8914950626477283,
4.000881254672881,
1.5808350000000002
],
[
4.024598961914886,
0.7774428959555464,
4.742505
],
[
1.5665519496335787,
2.389162075314213,
3.1616700000000004
],
[
1.5665519496335787,
2.389162075314213,
6.32334
],
[
4.147676940409922,
0.6967417793755827,
1.5808350000000002
],
[
-1.014573041142765,
4.081582371252844,
4.742505
],
[
3.3150696102533135,
1.2426748702331818,
0.1862476563600009
],
[
2.507754925202805,
3.509172586276612,
4.742505
],
[
0.6253489740643524,
1.2691515643518139,
1.5808350000000002
],
[
-0.1819657109861562,
3.535649280395244,
3.3479176563600004
],
[
-0.1819657109861562,
3.535649280395244,
6.13709234364
],
[
2.2184790440754143,
3.698848163435808,
1.5808350000000004
],
[
0.9146248551917427,
1.0794759871926183,
4.742505
],
[
3.3150696102533135,
1.2426748702331818,
2.9754223436400005
]
] |
[
[
5.21028392,
0,
3.1903787626384623e-16
],
[
-2.0771800207328432,
4.778324150628427,
3.1903787626384623e-16
],
[
0,
0,
6.32334
]
] |
[
3,
3,
12,
12,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.663369
| 3.5073
| 0
| 63
| 63
|
[
"Li",
"Mg",
"O",
"V"
] |
mp-1184099
|
mp-1184099
|
Er2PdPt
|
# generated using pymatgen
data_Er2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89943824
_cell_length_b 4.89943824
_cell_length_c 4.89943824
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2PdPt
_chemical_formula_sum 'Er2 Pd1 Pt1'
_cell_volume 83.16179666
_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
Er Er0 1 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Er2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92885201
_cell_length_b 6.92885201
_cell_length_c 6.92885201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2PdPt
_chemical_formula_sum 'Er8 Pd4 Pt4'
_cell_volume 332.64718765
_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 1 0.75000000 0.25000000 0.75000000 1.0
Er Er1 1 0.75000000 0.25000000 0.25000000 1.0
Er Er2 1 0.75000000 0.75000000 0.25000000 1.0
Er Er3 1 0.75000000 0.75000000 0.75000000 1.0
Er Er4 1 0.25000000 0.25000000 0.25000000 1.0
Er Er5 1 0.25000000 0.25000000 0.75000000 1.0
Er Er6 1 0.25000000 0.75000000 0.75000000 1.0
Er Er7 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.243037980112919,
3.000280928569917,
7.349157359999999
],
[
1.4143459933709728,
1.0000936428566385,
2.4497191199999997
],
[
2.828691986741946,
2.0001872857132783,
4.899438239999999
],
[
0,
0,
0
]
] |
[
[
4.24303798011292,
0,
2.4497191199999997
],
[
1.414345993370972,
4.000374571426556,
2.4497191199999993
],
[
0,
0,
4.899438239999999
]
] |
[
68,
68,
46,
78
] |
[
1,
1,
1
] | -1.105742
| 0
| 0.014415
| 225
| 225
|
[
"Er",
"Pd",
"Pt"
] |
mp-1111486
|
mp-1111486
|
Rb2GdAgCl6
|
# generated using pymatgen
data_Rb2GdAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65137762
_cell_length_b 7.65137762
_cell_length_c 7.65137762
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2GdAgCl6
_chemical_formula_sum 'Rb2 Gd1 Ag1 Cl6'
_cell_volume 316.74072831
_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 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Gd Gd2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.75374000 0.24626000 0.24626000 1
Cl Cl5 1 0.24626000 0.24626000 0.75374000 1
Cl Cl6 1 0.24626000 0.75374000 0.75374000 1
Cl Cl7 1 0.24626000 0.75374000 0.24626000 1
Cl Cl8 1 0.75374000 0.24626000 0.75374000 1
Cl Cl9 1 0.75374000 0.75374000 0.24626000 1
|
# generated using pymatgen
data_Rb2GdAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82068200
_cell_length_b 10.82068200
_cell_length_c 10.82068200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2GdAgCl6
_chemical_formula_sum 'Rb8 Gd4 Ag4 Cl24'
_cell_volume 1266.96291359
_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 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Gd Gd8 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd9 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd10 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24626000 0.00000000 1.0
Cl Cl17 1 0.74626000 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75374000 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74626000 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25374000 1.0
Cl Cl21 1 0.75374000 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74626000 0.50000000 1.0
Cl Cl23 1 0.74626000 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25374000 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24626000 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75374000 1.0
Cl Cl27 1 0.75374000 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24626000 0.50000000 1.0
Cl Cl29 1 0.24626000 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75374000 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24626000 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75374000 1.0
Cl Cl33 1 0.25374000 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74626000 0.00000000 1.0
Cl Cl35 1 0.24626000 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25374000 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74626000 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25374000 1.0
Cl Cl39 1 0.25374000 0.50000000 0.00000000 1.0
|
[
[
2.208762464289237,
1.5618309165292321,
3.825688809999999
],
[
6.626287392867717,
4.6854927495876915,
11.477066429999999
],
[
0,
0,
0
],
[
4.4175249285784775,
3.1236618330584616,
7.651377619999999
],
[
3.2966221532009747,
4.708857740098969,
5.7099170627012
],
[
2.175719377823472,
1.5384659260179538,
7.65137762
],
[
5.538427703955979,
1.5384659260179545,
9.592838177298798
],
[
3.2966221532009734,
4.708857740098969,
9.592838177298798
],
[
5.538427703955981,
1.5384659260179545,
5.709917062701199
],
[
6.659330479333483,
4.70885774009897,
7.651377619999999
]
] |
[
[
6.6262873928677175,
0,
3.825688809999999
],
[
2.2087624642892387,
6.2473236661169205,
3.8256888100000004
],
[
0,
0,
7.651377619999999
]
] |
[
37,
37,
64,
47,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.173794
| 2.1229
| 0.012925
| 225
| 225
|
[
"Ag",
"Cl",
"Gd",
"Rb"
] |
mp-2
|
mp-2
|
Pd
|
# generated using pymatgen
data_Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.79806820
_cell_length_b 2.79806820
_cell_length_c 2.79806820
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd
_chemical_formula_sum Pd1
_cell_volume 15.49030220
_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
Pd Pd0 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95706600
_cell_length_b 3.95706600
_cell_length_c 3.95706600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd
_chemical_formula_sum Pd4
_cell_volume 61.96120865
_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
Pd Pd0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
]
] |
[
[
2.4231981427213976,
0,
1.3990340999999997
],
[
0.8077327142404651,
2.2846131185025964,
1.3990341
],
[
0,
0,
2.7980681999999995
]
] |
[
46
] |
[
1,
1,
1
] | 0
| 0
| 0
| 225
| 225
|
[
"Pd"
] |
mp-753735
|
mp-753735
|
Li5Mn5O9F
|
# generated using pymatgen
data_Li5Mn5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22176400
_cell_length_b 5.36142362
_cell_length_c 7.89258725
_cell_angle_alpha 105.69453421
_cell_angle_beta 104.52692025
_cell_angle_gamma 101.63819767
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn5O9F
_chemical_formula_sum 'Li5 Mn5 O9 F1'
_cell_volume 197.11896503
_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 0.69468600 0.41993300 0.90860900 1
Li Li1 1 0.11073000 0.20070500 0.70051000 1
Li Li2 1 0.49796100 0.97532100 0.48404400 1
Li Li3 1 0.90035100 0.80005800 0.30795000 1
Li Li4 1 0.30072100 0.60937100 0.10331800 1
Mn Mn5 1 0.38507600 0.79723700 0.80319600 1
Mn Mn6 1 0.79604800 0.58645500 0.59827500 1
Mn Mn7 1 0.20292100 0.39946200 0.39837000 1
Mn Mn8 1 0.60763300 0.19297100 0.19773200 1
Mn Mn9 1 0.00358900 0.99069900 0.00687200 1
O O10 1 0.01870900 0.59356700 0.83528200 1
O O11 1 0.37102300 0.16669700 0.94959900 1
O O12 1 0.44892400 0.44877600 0.64948300 1
O O13 1 0.86682900 0.20602800 0.43340900 1
O O14 1 0.13417400 0.79699800 0.57078700 1
O O15 1 0.28888400 0.01587800 0.25530100 1
O O16 1 0.54455000 0.59486800 0.36751100 1
O O17 1 0.62848900 0.78882500 0.02833700 1
O O18 1 0.94878200 0.38993100 0.16377700 1
F F19 1 0.74991800 0.02621800 0.73763300 1
|
# generated using pymatgen
data_Li5Mn5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22176400
_cell_length_b 5.36142362
_cell_length_c 7.89258725
_cell_angle_alpha 105.69453421
_cell_angle_beta 104.52692025
_cell_angle_gamma 101.63819767
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn5O9F
_chemical_formula_sum 'Li5 Mn5 O9 F1'
_cell_volume 197.11896477
_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 0.69468600 0.41993300 0.90860900 1.0
Li Li1 1 0.11073000 0.20070500 0.70051000 1.0
Li Li2 1 0.49796100 0.97532100 0.48404400 1.0
Li Li3 1 0.90035100 0.80005800 0.30795000 1.0
Li Li4 1 0.30072100 0.60937100 0.10331800 1.0
Mn Mn5 1 0.38507600 0.79723700 0.80319600 1.0
Mn Mn6 1 0.79604800 0.58645500 0.59827500 1.0
Mn Mn7 1 0.20292100 0.39946200 0.39837000 1.0
Mn Mn8 1 0.60763300 0.19297100 0.19773200 1.0
Mn Mn9 1 0.00358900 0.99069900 0.00687200 1.0
O O10 1 0.01870900 0.59356700 0.83528200 1.0
O O11 1 0.37102300 0.16669700 0.94959900 1.0
O O12 1 0.44892400 0.44877600 0.64948300 1.0
O O13 1 0.86682900 0.20602800 0.43340900 1.0
O O14 1 0.13417400 0.79699800 0.57078700 1.0
O O15 1 0.28888400 0.01587800 0.25530100 1.0
O O16 1 0.54455000 0.59486800 0.36751100 1.0
O O17 1 0.62848900 0.78882500 0.02833700 1.0
O O18 1 0.94878200 0.38993100 0.16377700 1.0
F F19 1 0.74991800 0.02621800 0.73763300 1.0
|
[
[
2.8845183861292396,
2.074832366210921,
5.6523422377543975
],
[
0.26005043793866905,
0.9916563596106114,
5.09271737566921
],
[
1.0608651635736615,
4.818929634596952,
1.753610963014984
],
[
3.356558696068598,
3.9529787686273217,
0.09090900761182374
],
[
0.6102472234653866,
3.0108199970717116,
-0.4622157756184386
],
[
0.7561464418175073,
3.939040587762562,
4.678680017241041
],
[
3.1482534560041135,
2.8975951290473136,
2.828731346796946
],
[
0.42929803529009253,
1.973687913718014,
2.299039741585815
],
[
2.78335501374486,
0.9534437077821644,
0.484871087496269
],
[
-1.4610588166341967,
4.894910260381521,
-1.3872849084489915
],
[
-0.7916769435733387,
2.932734562691471,
5.707174115842306
],
[
1.6265625790869938,
0.8236274142548023,
6.767064342558461
],
[
1.5991696858271067,
2.217341742560533,
3.8872355201430997
],
[
4.074049836599303,
1.017956585326001,
1.9865406267905268
],
[
-0.5117620729750401,
3.937859720968277,
3.1733498788528176
],
[
1.4365504266471645,
0.07845105840859613,
1.6135769883259587
],
[
1.864414070774025,
2.939162628379189,
1.3246170626501694
],
[
1.9991160847707719,
3.8974780292959346,
-1.7435846805561024
],
[
4.2137244754551535,
1.926596527038815,
-0.5156121210247225
],
[
3.751557464361286,
0.12953960507347106,
4.801565632277256
]
] |
[
[
5.054823647375998,
0,
-1.3098004296931705
],
[
-1.4930877882228903,
4.940865248053668,
-1.4503112391239141
],
[
0,
0,
7.89258725
]
] |
[
3,
3,
3,
3,
3,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] | -2.190145
| 0.7271
| 0.052265
| 1
| 1
|
[
"F",
"Li",
"Mn",
"O"
] |
mp-1080384
|
mp-1080384
|
DyInCu4
|
# generated using pymatgen
data_DyInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11832314
_cell_length_b 5.11832314
_cell_length_c 5.11832314
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInCu4
_chemical_formula_sum 'Dy1 In1 Cu4'
_cell_volume 94.81304737
_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 0.00000000 0.00000000 0.00000000 1
In In1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.62470900 0.62470900 0.12587200 1
Cu Cu3 1 0.62470900 0.12587200 0.62470900 1
Cu Cu4 1 0.12587200 0.62470900 0.62470900 1
Cu Cu5 1 0.62470900 0.62470900 0.62470900 1
|
# generated using pymatgen
data_DyInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23840200
_cell_length_b 7.23840200
_cell_length_c 7.23840200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInCu4
_chemical_formula_sum 'Dy4 In4 Cu16'
_cell_volume 379.25218967
_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
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.75000000 0.25000000 0.25000000 1.0
In In5 1 0.75000000 0.75000000 0.75000000 1.0
In In6 1 0.25000000 0.25000000 0.75000000 1.0
In In7 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.62470933 0.12470933 0.87529067 1.0
Cu Cu9 1 0.87529067 0.87529067 0.37529067 1.0
Cu Cu10 1 0.87529067 0.12470933 0.62470933 1.0
Cu Cu11 1 0.62470933 0.87529067 0.12470933 1.0
Cu Cu12 1 0.62470933 0.62470933 0.37529067 1.0
Cu Cu13 1 0.87529067 0.37529067 0.87529067 1.0
Cu Cu14 1 0.87529067 0.62470933 0.12470933 1.0
Cu Cu15 1 0.62470933 0.37529067 0.62470933 1.0
Cu Cu16 1 0.12470933 0.12470933 0.37529067 1.0
Cu Cu17 1 0.37529067 0.87529067 0.87529067 1.0
Cu Cu18 1 0.37529067 0.12470933 0.12470933 1.0
Cu Cu19 1 0.12470933 0.87529067 0.62470933 1.0
Cu Cu20 1 0.12470933 0.62470933 0.87529067 1.0
Cu Cu21 1 0.37529067 0.37529067 0.37529067 1.0
Cu Cu22 1 0.37529067 0.62470933 0.62470933 1.0
Cu Cu23 1 0.12470933 0.37529067 0.12470933 1.0
|
[
[
0,
0,
0
],
[
4.432597864017736,
3.134320007919947,
7.677484710000001
],
[
2.9550622876132477,
3.6530625065107305,
5.118323140000001
],
[
2.2180143473822427,
1.5683761201230468,
3.8417186599059114
],
[
2.2180143473822427,
1.5683761201230468,
6.394927620094091
],
[
4.429158168075258,
1.5683761201230473,
5.118323140000001
]
] |
[
[
4.432597864017736,
0,
2.5591615700000006
],
[
1.4775326213392455,
4.179093343893263,
2.5591615700000006
],
[
0,
0,
5.11832314
]
] |
[
66,
49,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.276046
| 0
| 0
| 216
| 216
|
[
"Cu",
"Dy",
"In"
] |
mp-1214695
|
mp-1214695
|
Ba2VCu2F12
|
# generated using pymatgen
data_Ba2VCu2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41623000
_cell_length_b 7.08821821
_cell_length_c 7.41427298
_cell_angle_alpha 66.58859144
_cell_angle_beta 70.21195331
_cell_angle_gamma 71.68497283
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2VCu2F12
_chemical_formula_sum 'Ba2 V1 Cu2 F12'
_cell_volume 240.40400933
_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 0.22256500 0.79195000 0.28143400 1
Ba Ba1 1 0.77743500 0.20805000 0.71856600 1
V V2 1 0.00000000 0.50000000 0.00000000 1
Cu Cu3 1 0.45010000 0.21616200 0.33326500 1
Cu Cu4 1 0.54990000 0.78383800 0.66673500 1
F F5 1 0.03213200 0.23290600 0.00400700 1
F F6 1 0.96786800 0.76709400 0.99599300 1
F F7 1 0.10083300 0.39438900 0.25362100 1
F F8 1 0.89916700 0.60561100 0.74637900 1
F F9 1 0.63688600 0.50154400 0.14145900 1
F F10 1 0.36311400 0.49845600 0.85854100 1
F F11 1 0.76668300 0.04934500 0.44054900 1
F F12 1 0.23331700 0.95065500 0.55945100 1
F F13 1 0.32517000 0.34890800 0.53396000 1
F F14 1 0.67483000 0.65109200 0.46604000 1
F F15 1 0.53380900 0.08770500 0.13526700 1
F F16 1 0.46619100 0.91229500 0.86473300 1
|
# generated using pymatgen
data_Ba2VCu2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41623000
_cell_length_b 7.08821821
_cell_length_c 7.41427298
_cell_angle_alpha 66.58859144
_cell_angle_beta 70.21195331
_cell_angle_gamma 71.68497283
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2VCu2F12
_chemical_formula_sum 'Ba2 V1 Cu2 F12'
_cell_volume 240.40400941
_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 0.22256500 0.79195000 0.28143400 1.0
Ba Ba1 1 0.77743500 0.20805000 0.71856600 1.0
V V2 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.45010000 0.21616200 0.33326500 1.0
Cu Cu4 1 0.54990000 0.78383800 0.66673500 1.0
F F5 1 0.03213200 0.23290600 0.00400700 1.0
F F6 1 0.96786800 0.76709400 0.99599300 1.0
F F7 1 0.10083300 0.39438900 0.25362100 1.0
F F8 1 0.89916700 0.60561100 0.74637900 1.0
F F9 1 0.63688600 0.50154400 0.14145900 1.0
F F10 1 0.36311400 0.49845600 0.85854100 1.0
F F11 1 0.76668300 0.04934500 0.44054900 1.0
F F12 1 0.23331700 0.95065500 0.55945100 1.0
F F13 1 0.32517000 0.34890800 0.53396000 1.0
F F14 1 0.67483000 0.65109200 0.46604000 1.0
F F15 1 0.53380900 0.08770500 0.13526700 1.0
F F16 1 0.46619100 0.91229500 0.86473300 1.0
|
[
[
2.2065040355469057,
5.03856190129364,
4.725149158665708
],
[
4.243806012685061,
1.3236603365921356,
7.339109269684989
],
[
0.6769503759865099,
3.1811111189428876,
1.4081830795509325
],
[
2.586555718594144,
1.3752706833858648,
3.9050210684543765
],
[
3.863754329637823,
4.98695155449991,
8.15923735989632
],
[
0.4790894320464206,
1.4817997325370245,
0.7445754234847825
],
[
5.971220616185546,
4.8804225053487515,
11.319683004865915
],
[
1.0478498022395657,
2.509190466177533,
3.176048494375433
],
[
5.402460245992401,
3.8530317717082423,
8.888209933975265
],
[
3.9248725298047313,
3.190934390078183,
3.6291536450309376
],
[
2.5254375184272346,
3.171287847807592,
8.43510478331976
],
[
3.9741386010898068,
0.31394385632847355,
4.811128872726064
],
[
2.4761714471421596,
6.048278381557302,
7.253129555624634
],
[
2.129586214433924,
2.21983023657625,
5.537815868525756
],
[
4.320723833798042,
4.142392001309525,
6.5264425598249405
],
[
2.8392530154784854,
0.5579987013737719,
2.228718336344319
],
[
3.611057032753481,
5.804223536512003,
9.835540092006378
]
] |
[
[
5.096409296258947,
0,
1.8336192892488323
],
[
1.3539007519730197,
6.362222237885775,
2.816366159101865
],
[
0,
0,
7.41427298
]
] |
[
56,
56,
23,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.037714
| 0.7368
| 0
| 2
| 2
|
[
"Ba",
"Cu",
"F",
"V"
] |
mp-1069707
|
mp-1069707
|
EuSi3Ir
|
# generated using pymatgen
data_EuSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81849381
_cell_length_b 5.81849381
_cell_length_c 5.81849381
_cell_angle_alpha 137.09976780
_cell_angle_beta 137.09976780
_cell_angle_gamma 62.28458223
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSi3Ir
_chemical_formula_sum 'Eu1 Si3 Ir1'
_cell_volume 90.18536198
_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
Eu Eu0 1 0.00085900 0.00085900 0.00000000 1
Si Si1 1 0.41480000 0.41480000 0.00000000 1
Si Si2 1 0.26398600 0.76398600 0.50000000 1
Si Si3 1 0.76398600 0.26398600 0.50000000 1
Ir Ir4 1 0.65436900 0.65436900 0.00000000 1
|
# generated using pymatgen
data_EuSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25554200
_cell_length_b 4.25554200
_cell_length_c 9.95992999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSi3Ir
_chemical_formula_sum 'Eu2 Si6 Ir2'
_cell_volume 180.37072365
_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
Eu Eu0 1 0.00000000 0.00000000 0.00085900 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50085900 1.0
Si Si2 1 0.00000000 0.00000000 0.41480000 1.0
Si Si3 1 0.00000000 0.50000000 0.26398600 1.0
Si Si4 1 0.50000000 0.00000000 0.26398600 1.0
Si Si5 1 0.50000000 0.50000000 0.91480000 1.0
Si Si6 1 0.50000000 0.00000000 0.76398600 1.0
Si Si7 1 0.00000000 0.50000000 0.76398600 1.0
Ir Ir8 1 0.50000000 0.50000000 0.15436900 1.0
Ir Ir9 1 0.00000000 0.00000000 0.65436900 1.0
|
[
[
0.0028770858230020672,
0.0033615308669652944,
0.007322597505222393
],
[
1.3893075662179948,
1.6232398179478513,
3.5359877126498827
],
[
0.5784576085270206,
2.9897118986371916,
1.4722578693739803
],
[
2.8645734364591053,
1.0330583090182777,
1.472257869681286
],
[
2.1917063712596505,
2.5607469055706784,
-0.24028565296289645
]
] |
[
[
3.9607874361987125,
0,
-1.5562135388996832
],
[
-0.6114442196654556,
3.9133071792378287,
-1.5562135395142946
],
[
0,
0,
5.81849381
]
] |
[
63,
14,
14,
14,
77
] |
[
1,
1,
1
] | -0.720155
| 0
| 0
| 107
| 107
|
[
"Eu",
"Ir",
"Si"
] |
mp-18500
|
mp-18500
|
K3Sn4Au
|
# generated using pymatgen
data_K3Sn4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66675800
_cell_length_b 6.94496700
_cell_length_c 12.88316500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Sn4Au
_chemical_formula_sum 'K6 Sn8 Au2'
_cell_volume 596.49587709
_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 1 0.55820900 0.00000000 0.00000000 1
K K1 1 0.44179100 0.50000000 0.50000000 1
K K2 1 0.82801600 0.50000000 0.74685200 1
K K3 1 0.82801600 0.50000000 0.25314800 1
K K4 1 0.17198400 0.00000000 0.75314800 1
K K5 1 0.17198400 0.00000000 0.24685200 1
Sn Sn6 1 0.33279000 0.50000000 0.87805700 1
Sn Sn7 1 0.33279000 0.50000000 0.12194300 1
Sn Sn8 1 0.04006100 0.26829900 0.00000000 1
Sn Sn9 1 0.04006100 0.73170100 0.00000000 1
Sn Sn10 1 0.95993900 0.76829900 0.50000000 1
Sn Sn11 1 0.95993900 0.23170100 0.50000000 1
Sn Sn12 1 0.66721000 0.00000000 0.37805700 1
Sn Sn13 1 0.66721000 0.00000000 0.62194300 1
Au Au14 1 0.68728200 0.50000000 0.00000000 1
Au Au15 1 0.31271800 0.00000000 0.50000000 1
|
# generated using pymatgen
data_K3Sn4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66675800
_cell_length_b 6.94496700
_cell_length_c 12.88316500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Sn4Au
_chemical_formula_sum 'K6 Sn8 Au2'
_cell_volume 596.49587709
_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 1 0.55820900 0.00000000 0.00000000 1.0
K K1 1 0.44179100 0.50000000 0.50000000 1.0
K K2 1 0.82801600 0.50000000 0.74685200 1.0
K K3 1 0.82801600 0.50000000 0.25314800 1.0
K K4 1 0.17198400 0.00000000 0.75314800 1.0
K K5 1 0.17198400 0.00000000 0.24685200 1.0
Sn Sn6 1 0.33279000 0.50000000 0.87805700 1.0
Sn Sn7 1 0.33279000 0.50000000 0.12194300 1.0
Sn Sn8 1 0.04006100 0.26829900 0.00000000 1.0
Sn Sn9 1 0.04006100 0.73170100 0.00000000 1.0
Sn Sn10 1 0.95993900 0.76829900 0.50000000 1.0
Sn Sn11 1 0.95993900 0.23170100 0.50000000 1.0
Sn Sn12 1 0.66721000 0.00000000 0.37805700 1.0
Sn Sn13 1 0.66721000 0.00000000 0.62194300 1.0
Au Au14 1 0.68728200 0.50000000 0.00000000 1.0
Au Au15 1 0.31271800 0.00000000 0.50000000 1.0
|
[
[
3.7214443164219997,
0,
2.2787274351556557e-16
],
[
2.9453136835779996,
3.4724835,
6.4415825
],
[
5.520182292127999,
3.4724835,
9.62181754658
],
[
5.520182292127999,
3.4724835,
3.2613474534200004
],
[
1.146575707872,
0,
9.70292995342
],
[
1.146575707872,
0,
3.18023504658
],
[
2.21863039482,
3.4724835,
11.312153210405
],
[
2.21863039482,
3.4724835,
1.5710117895950002
],
[
0.26707699223799986,
1.863327701133,
1.3044966443126468e-16
],
[
0.26707699223799963,
5.0816392988670005,
3.2751441427245204e-16
],
[
6.399681007761999,
5.335811201133,
6.441582500000001
],
[
6.399681007761999,
1.609155798867,
6.441582500000001
],
[
4.44812760518,
0,
4.870570710405
],
[
4.44812760518,
0,
8.012594289595
],
[
4.581942771755999,
3.4724835,
4.931913676337167e-16
],
[
2.084815228244,
0,
6.4415825
]
] |
[
[
6.666758,
0,
4.082211922695005e-16
],
[
-4.252565803366998e-16,
6.944967,
4.252565803366998e-16
],
[
0,
0,
12.883165
]
] |
[
19,
19,
19,
19,
19,
19,
50,
50,
50,
50,
50,
50,
50,
50,
79,
79
] |
[
1,
1,
1
] | -0.343943
| 0.6134
| 0
| 59
| 59
|
[
"Au",
"K",
"Sn"
] |
mp-1069594
|
mp-1069594
|
LaSi3Ru
|
# generated using pymatgen
data_LaSi3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82770775
_cell_length_b 5.82770775
_cell_length_c 5.82770775
_cell_angle_alpha 137.07028324
_cell_angle_beta 137.07028324
_cell_angle_gamma 62.32992944
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSi3Ru
_chemical_formula_sum 'La1 Si3 Ru1'
_cell_volume 90.71149365
_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
La La0 1 0.00019000 0.00019000 0.00000000 1
Si Si1 1 0.41611100 0.41611100 0.00000000 1
Si Si2 1 0.26125500 0.76125500 0.50000000 1
Si Si3 1 0.76125500 0.26125500 0.50000000 1
Ru Ru4 1 0.65519000 0.65519000 0.00000000 1
|
# generated using pymatgen
data_LaSi3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26507200
_cell_length_b 4.26507200
_cell_length_c 9.97331600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSi3Ru
_chemical_formula_sum 'La2 Si6 Ru2'
_cell_volume 181.42298756
_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 1 0.00000000 0.00000000 0.00019000 1.0
La La1 1 0.50000000 0.50000000 0.50019000 1.0
Si Si2 1 0.00000000 0.00000000 0.41611100 1.0
Si Si3 1 0.00000000 0.50000000 0.26125500 1.0
Si Si4 1 0.50000000 0.00000000 0.26125500 1.0
Si Si5 1 0.50000000 0.50000000 0.91611100 1.0
Si Si6 1 0.50000000 0.00000000 0.76125500 1.0
Si Si7 1 0.00000000 0.50000000 0.76125500 1.0
Ru Ru8 1 0.50000000 0.50000000 0.15519000 1.0
Ru Ru9 1 0.00000000 0.00000000 0.65519000 1.0
|
[
[
0.0006375597245534265,
0.0007450905489798167,
0.0016214553743147033
],
[
1.3962927081244783,
1.6317914390870554,
3.551081143481397
],
[
0.569822191223231,
2.9852837150717377,
1.4491838479827392
],
[
2.8612893558984758,
1.0245191124932738,
1.449183848283193
],
[
2.1985408206850505,
2.5693467199267688,
-0.23633224106710296
]
] |
[
[
3.9692559135000516,
0,
-1.5607199225555906
],
[
-0.613678415850438,
3.921529205156929,
-1.560719923156498
],
[
0,
0,
5.82770775
]
] |
[
57,
14,
14,
14,
44
] |
[
1,
1,
1
] | -0.677742
| 0
| 0
| 107
| 107
|
[
"La",
"Ru",
"Si"
] |
mp-974620
|
mp-974620
|
Rb
|
# generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00476100
_cell_length_b 9.00476100
_cell_length_c 9.00476100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb8
_cell_volume 730.15753512
_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
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Rb Rb1 1 0.50000000 0.25000000 0.00000000 1
Rb Rb2 1 0.50000000 0.75000000 0.00000000 1
Rb Rb3 1 0.00000000 0.50000000 0.25000000 1
Rb Rb4 1 0.25000000 0.00000000 0.50000000 1
Rb Rb5 1 0.75000000 0.00000000 0.50000000 1
Rb Rb6 1 0.50000000 0.50000000 0.50000000 1
Rb Rb7 1 0.00000000 0.50000000 0.75000000 1
|
# generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00476100
_cell_length_b 9.00476100
_cell_length_c 9.00476100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb8
_cell_volume 730.15753512
_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
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.50000000 0.25000000 0.00000000 1.0
Rb Rb2 1 0.50000000 0.75000000 0.00000000 1.0
Rb Rb3 1 0.00000000 0.50000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.00000000 0.50000000 1.0
Rb Rb5 1 0.75000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb7 1 0.00000000 0.50000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
4.5023805,
2.25119025,
4.1353694009013453e-16
],
[
4.5023805,
6.75357075,
6.892282334835575e-16
],
[
-2.75691293393423e-16,
4.5023805,
2.2511902500000005
],
[
2.25119025,
0,
4.5023805
],
[
6.75357075,
0,
4.5023805
],
[
4.5023805,
4.5023805,
4.502380500000001
],
[
-2.75691293393423e-16,
4.5023805,
6.753570750000001
]
] |
[
[
9.004761,
0,
5.51382586786846e-16
],
[
-5.51382586786846e-16,
9.004761,
5.51382586786846e-16
],
[
0,
0,
9.004761
]
] |
[
37,
37,
37,
37,
37,
37,
37,
37
] |
[
1,
1,
1
] | 0.036397
| 0
| 0.036397
| 223
| 223
|
[
"Rb"
] |
mp-1014227
|
mp-1014227
|
Ti2ZnN
|
# generated using pymatgen
data_Ti2ZnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35318742
_cell_length_b 8.35318742
_cell_length_c 4.19393400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.40183230
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2ZnN
_chemical_formula_sum 'Ti4 Zn2 N2'
_cell_volume 102.95236746
_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
Ti Ti0 1 0.78832100 0.21167900 0.25000000 1
Ti Ti1 1 0.21167900 0.78832100 0.75000000 1
Ti Ti2 1 0.61290300 0.38709700 0.25000000 1
Ti Ti3 1 0.38709700 0.61290300 0.75000000 1
Zn Zn4 1 0.95868100 0.04131900 0.25000000 1
Zn Zn5 1 0.04131900 0.95868100 0.75000000 1
N N6 1 0.20000800 0.79999200 0.25000000 1
N N7 1 0.79999200 0.20000800 0.75000000 1
|
# generated using pymatgen
data_Ti2ZnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98687400
_cell_length_b 16.43720000
_cell_length_c 4.19393400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2ZnN
_chemical_formula_sum 'Ti8 Zn4 N4'
_cell_volume 205.90473499
_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 1 0.50000000 0.71167900 0.25000000 1.0
Ti Ti1 1 0.00000000 0.78832100 0.75000000 1.0
Ti Ti2 1 0.50000000 0.88709700 0.25000000 1.0
Ti Ti3 1 0.00000000 0.61290300 0.75000000 1.0
Ti Ti4 1 0.00000000 0.21167900 0.25000000 1.0
Ti Ti5 1 0.50000000 0.28832100 0.75000000 1.0
Ti Ti6 1 0.00000000 0.38709700 0.25000000 1.0
Ti Ti7 1 0.50000000 0.11290300 0.75000000 1.0
Zn Zn8 1 0.50000000 0.54131900 0.25000000 1.0
Zn Zn9 1 0.00000000 0.95868100 0.75000000 1.0
Zn Zn10 1 0.00000000 0.04131900 0.25000000 1.0
Zn Zn11 1 0.50000000 0.45868100 0.75000000 1.0
N N12 1 0.00000000 0.79999200 0.25000000 1.0
N N13 1 0.50000000 0.70000800 0.75000000 1.0
N N14 1 0.50000000 0.29999200 0.25000000 1.0
N N15 1 0.00000000 0.20000800 0.75000000 1.0
|
[
[
2.3166776908906437,
1.0484834999999997,
4.395825276558918
],
[
0.6220714872875917,
3.1454505,
3.4233494459679426
],
[
1.801168187552974,
1.0484834999999997,
1.5589018542411406
],
[
1.137580990625261,
3.1454505,
6.26027286828572
],
[
2.817323000885087,
1.0484834999999997,
7.150948891159793
],
[
0.12142617729314793,
3.1454505,
0.6682258313670674
],
[
0.5877733456290728,
1.0484834999999997,
3.2346018074025125
],
[
2.3509758325491625,
3.1454505,
4.584572915124349
]
] |
[
[
2.9387491781782336,
0,
-0.534012697473139
],
[
1.6056764437765495e-15,
4.193934,
2.5680439244676274e-16
],
[
0,
0,
8.35318742
]
] |
[
22,
22,
22,
22,
30,
30,
7,
7
] |
[
1,
1,
1
] | -1.15333
| 0
| 0
| 63
| 63
|
[
"Ti",
"Zn",
"N"
] |
mp-1080135
|
mp-1080135
|
SrZnAsF
|
# generated using pymatgen
data_SrZnAsF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15393700
_cell_length_b 4.15393700
_cell_length_c 9.17486800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZnAsF
_chemical_formula_sum 'Sr2 Zn2 As2 F2'
_cell_volume 158.31411442
_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 1 0.00000000 0.50000000 0.84619000 1
Sr Sr1 1 0.50000000 0.00000000 0.15381000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.50000000 1
As As4 1 0.00000000 0.50000000 0.32968900 1
As As5 1 0.50000000 0.00000000 0.67031100 1
F F6 1 0.50000000 0.50000000 0.00000000 1
F F7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_SrZnAsF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15393700
_cell_length_b 4.15393700
_cell_length_c 9.17486800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZnAsF
_chemical_formula_sum 'Sr2 Zn2 As2 F2'
_cell_volume 158.31411442
_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 1 0.00000000 0.50000000 0.84619000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.15381000 1.0
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn3 1 0.00000000 0.00000000 0.50000000 1.0
As As4 1 0.00000000 0.50000000 0.32968900 1.0
As As5 1 0.50000000 0.00000000 0.67031100 1.0
F F6 1 0.50000000 0.50000000 0.00000000 1.0
F F7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.2717764127274398e-16,
2.0769685,
7.7636815529200005
],
[
2.0769685,
0,
1.4111864470800002
],
[
2.0769685,
2.0769685,
4.587434
],
[
0,
0,
4.587434
],
[
-1.2717764127274398e-16,
2.0769685,
3.024853056052
],
[
2.0769685,
0,
6.150014943948
],
[
2.0769685,
2.0769685,
2.5435528254548796e-16
],
[
0,
0,
0
]
] |
[
[
4.153937,
0,
2.5435528254548796e-16
],
[
-2.5435528254548796e-16,
4.153937,
2.5435528254548796e-16
],
[
0,
0,
9.174868
]
] |
[
38,
38,
30,
30,
33,
33,
9,
9
] |
[
1,
1,
1
] | -2.007833
| 0.6936
| 0
| 129
| 129
|
[
"As",
"F",
"Sr",
"Zn"
] |
mp-1094906
|
mp-1094906
|
Ca5Mg
|
# generated using pymatgen
data_Ca5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00790783
_cell_length_b 10.00790783
_cell_length_c 6.14665500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.90106394
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Mg
_chemical_formula_sum 'Ca5 Mg1'
_cell_volume 231.60736757
_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 1 0.00077600 0.99922400 0.00000000 1
Ca Ca1 1 0.32881700 0.67118300 0.00000000 1
Ca Ca2 1 0.66999300 0.33000700 0.00000000 1
Ca Ca3 1 0.12118900 0.87881200 0.50000000 1
Ca Ca4 1 0.43482200 0.56517800 0.50000000 1
Mg Mg5 1 0.77773600 0.22226400 0.50000000 1
|
# generated using pymatgen
data_Ca5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83616000
_cell_length_b 19.64476401
_cell_length_c 6.14665500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Mg
_chemical_formula_sum 'Ca10 Mg2'
_cell_volume 463.21473557
_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 1 0.00000000 0.99922400 0.00000000 1.0
Ca Ca1 1 0.00000000 0.67118300 0.00000000 1.0
Ca Ca2 1 0.50000000 0.83000700 0.00000000 1.0
Ca Ca3 1 0.00000000 0.87881150 0.50000000 1.0
Ca Ca4 1 0.00000000 0.56517800 0.50000000 1.0
Ca Ca5 1 0.50000000 0.49922400 0.00000000 1.0
Ca Ca6 1 0.50000000 0.17118300 0.00000000 1.0
Ca Ca7 1 0.00000000 0.33000700 0.00000000 1.0
Ca Ca8 1 0.50000000 0.37881150 0.50000000 1.0
Ca Ca9 1 0.50000000 0.06517800 0.50000000 1.0
Mg Mg10 1 0.50000000 0.72226400 0.50000000 1.0
Mg Mg11 1 0.00000000 0.22226400 0.50000000 1.0
|
[
[
0.0029216753566805144,
6.146655,
0.014961738527006115
],
[
1.238010986800752,
6.146655,
6.339786053136689
],
[
2.5225541717113042,
5.104619006362191e-32,
2.909953099024986
],
[
0.45628210670189306,
3.0733274999999995,
2.3365855208926334
],
[
1.6371246416781262,
3.0733274999999995,
8.383625089934528
],
[
2.928211475776706,
3.0733274999999995,
4.987301802781502
]
] |
[
[
3.765045562731706,
0,
-0.7352247746848012
],
[
9.884575125248146e-16,
6.146655,
3.763740685606537e-16
],
[
0,
0,
10.00790783
]
] |
[
20,
20,
20,
20,
20,
12
] |
[
1,
1,
1
] | 0.014616
| 0
| 0.041136
| 38
| 38
|
[
"Ca",
"Mg"
] |
mp-1218620
|
mp-1218620
|
SrCdPb
|
# generated using pymatgen
data_SrCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58011359
_cell_length_b 6.58011359
_cell_length_c 8.20520760
_cell_angle_alpha 52.13059292
_cell_angle_beta 52.13059292
_cell_angle_gamma 46.63188823
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCdPb
_chemical_formula_sum 'Sr2 Cd2 Pb2'
_cell_volume 192.08572101
_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 1 0.45617600 0.45617600 0.79478400 1
Sr Sr1 1 0.54382400 0.54382400 0.20521600 1
Cd Cd2 1 0.84584800 0.84584800 0.60115700 1
Cd Cd3 1 0.15415200 0.15415200 0.39884300 1
Pb Pb4 1 0.16752100 0.16752100 0.77316900 1
Pb Pb5 1 0.83247900 0.83247900 0.22683100 1
|
# generated using pymatgen
data_SrCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.08551400
_cell_length_b 5.20883200
_cell_length_c 8.20520760
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.94770693
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCdPb
_chemical_formula_sum 'Sr4 Cd4 Pb4'
_cell_volume 384.17144208
_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 1 0.45617600 0.00000000 0.20521600 1.0
Sr Sr1 1 0.54382400 0.00000000 0.79478400 1.0
Sr Sr2 1 0.95617600 0.50000000 0.20521600 1.0
Sr Sr3 1 0.04382400 0.50000000 0.79478400 1.0
Cd Cd4 1 0.34584800 0.50000000 0.39884300 1.0
Cd Cd5 1 0.65415200 0.50000000 0.60115700 1.0
Cd Cd6 1 0.84584800 0.00000000 0.39884300 1.0
Cd Cd7 1 0.15415200 0.00000000 0.60115700 1.0
Pb Pb8 1 0.16752100 0.00000000 0.22683100 1.0
Pb Pb9 1 0.83247900 0.00000000 0.77316900 1.0
Pb Pb10 1 0.66752100 0.50000000 0.22683100 1.0
Pb Pb11 1 0.33247900 0.50000000 0.77316900 1.0
|
[
[
2.8257929675317284,
1.762355101981483,
6.66816894828225
],
[
4.149793845083752,
4.255301905986323,
3.552830609906247
],
[
5.597678333631265,
4.255368100213409,
6.804589252903602
],
[
1.3779084789842158,
1.7622889077543955,
3.416410305284894
],
[
2.748712872437463,
5.3664803254786,
6.849536332129314
],
[
4.2268739401780175,
0.6511766824892044,
3.371463226059183
]
] |
[
[
4.793859062664764,
0,
2.037362532230623
],
[
2.1817277499507157,
6.017657007967804,
1.5250452507560766
],
[
0,
0,
6.658591775201795
]
] |
[
38,
38,
48,
48,
82,
82
] |
[
1,
1,
1
] | -0.408281
| 0
| 0
| 12
| 12
|
[
"Cd",
"Pb",
"Sr"
] |
mp-5700
|
mp-5700
|
Sr2Cu3O5
|
# generated using pymatgen
data_Sr2Cu3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71127652
_cell_length_b 9.71127652
_cell_length_c 9.71127652
_cell_angle_alpha 159.47831921
_cell_angle_beta 156.52183076
_cell_angle_gamma 31.37791700
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Cu3O5
_chemical_formula_sum 'Sr2 Cu3 O5'
_cell_volume 127.82181197
_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 0.39422500 0.39422500 0.00000000 1
Sr Sr1 1 0.60577500 0.60577500 0.00000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.78793800 0.78793800 0.00000000 1
Cu Cu4 1 0.21206200 0.21206200 0.00000000 1
O O5 1 0.10383300 0.10383300 0.00000000 1
O O6 1 0.89616700 0.89616700 0.00000000 1
O O7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.28082400 0.78082400 0.50000000 1
O O9 1 0.71917600 0.21917600 0.50000000 1
|
# generated using pymatgen
data_Sr2Cu3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45973400
_cell_length_b 3.95162000
_cell_length_c 18.69894400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Cu3O5
_chemical_formula_sum 'Sr4 Cu6 O10'
_cell_volume 255.64362384
_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 1 0.50000000 0.50000000 0.10577500 1.0
Sr Sr1 1 0.00000000 0.00000000 0.39422500 1.0
Sr Sr2 1 0.00000000 0.00000000 0.60577500 1.0
Sr Sr3 1 0.50000000 0.50000000 0.89422500 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.21206200 1.0
Cu Cu6 1 0.50000000 0.50000000 0.28793800 1.0
Cu Cu7 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu8 1 0.50000000 0.50000000 0.71206200 1.0
Cu Cu9 1 0.00000000 0.00000000 0.78793800 1.0
O O10 1 0.50000000 0.50000000 0.39616700 1.0
O O11 1 0.00000000 0.00000000 0.10383300 1.0
O O12 1 0.00000000 0.50000000 0.00000000 1.0
O O13 1 0.00000000 0.50000000 0.21917600 1.0
O O14 1 0.50000000 0.00000000 0.28082400 1.0
O O15 1 0.00000000 0.00000000 0.89616700 1.0
O O16 1 0.50000000 0.50000000 0.60383300 1.0
O O17 1 0.50000000 0.00000000 0.50000000 1.0
O O18 1 0.50000000 0.00000000 0.71917600 1.0
O O19 1 0.00000000 0.50000000 0.78082400 1.0
|
[
[
1.9741374703734669,
2.342065798889115,
1.1940630208223781
],
[
1.284725094726557,
1.5241647304148598,
7.096954282498788
],
[
0,
0,
0
],
[
0.6910809132802407,
0.8198805785052592,
3.817602432761131
],
[
2.5677816518197822,
3.0463499507987146,
4.473414870560032
],
[
2.9204850883779927,
3.464788214754754,
6.421785128764259
],
[
0.33837747672203017,
0.40144231454921936,
1.8692321745569038
],
[
3.331632542139306,
1.933115264651987,
8.693006181492617
],
[
0.6414944845290799,
2.780500207142715,
3.543681872848789
],
[
2.617368080570943,
1.0857303221612595,
4.7473354304723765
]
] |
[
[
3.4044025191785887,
0,
-0.6162814603359331
],
[
-0.14553995407856538,
3.866230529303974,
-0.8039777563429037
],
[
0,
0,
9.711276520000002
]
] |
[
38,
38,
29,
29,
29,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.787776
| 0
| 0.063033
| 71
| 71
|
[
"Cu",
"O",
"Sr"
] |
mp-643364
|
mp-643364
|
HPbClO
|
# generated using pymatgen
data_HPbClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84569274
_cell_length_b 5.84569274
_cell_length_c 7.39462902
_cell_angle_alpha 64.67693550
_cell_angle_beta 64.67693550
_cell_angle_gamma 40.60624488
_symmetry_Int_Tables_number 1
_chemical_formula_structural HPbClO
_chemical_formula_sum 'H2 Pb2 Cl2 O2'
_cell_volume 146.36590262
_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
H H0 1 0.11391600 0.11391600 0.40157500 1
H H1 1 0.88608400 0.88608400 0.59842500 1
Pb Pb2 1 0.17491800 0.17491800 0.75888700 1
Pb Pb3 1 0.82508200 0.82508200 0.24111300 1
Cl Cl4 1 0.43372100 0.43372100 0.81179400 1
Cl Cl5 1 0.56627900 0.56627900 0.18820600 1
O O6 1 0.19839100 0.19839100 0.41537500 1
O O7 1 0.80160900 0.80160900 0.58462500 1
|
# generated using pymatgen
data_HPbClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.96500001
_cell_length_b 4.05675600
_cell_length_c 7.39462902
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.13293514
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HPbClO
_chemical_formula_sum 'H4 Pb4 Cl4 O4'
_cell_volume 292.73180565
_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
H H0 1 0.88608400 0.00000000 0.40157500 1.0
H H1 1 0.11391600 0.00000000 0.59842500 1.0
H H2 1 0.38608400 0.50000000 0.40157500 1.0
H H3 1 0.61391600 0.50000000 0.59842500 1.0
Pb Pb4 1 0.32508200 0.50000000 0.75888700 1.0
Pb Pb5 1 0.67491800 0.50000000 0.24111300 1.0
Pb Pb6 1 0.82508200 0.00000000 0.75888700 1.0
Pb Pb7 1 0.17491800 0.00000000 0.24111300 1.0
Cl Cl8 1 0.06627900 0.50000000 0.81179400 1.0
Cl Cl9 1 0.93372100 0.50000000 0.18820600 1.0
Cl Cl10 1 0.56627900 0.00000000 0.81179400 1.0
Cl Cl11 1 0.43372100 0.00000000 0.18820600 1.0
O O12 1 0.80160900 0.00000000 0.41537500 1.0
O O13 1 0.19839100 0.00000000 0.58462500 1.0
O O14 1 0.30160900 0.50000000 0.41537500 1.0
O O15 1 0.69839100 0.50000000 0.58462500 1.0
|
[
[
0.9899895504464342,
1.9347490091388782,
3.8294127504562305
],
[
4.377406394857295,
3.285935162280653,
6.692958937768543
],
[
1.9953684219707228,
4.653075726250286,
7.606392564994082
],
[
3.3720275233330064,
0.5676084451692452,
2.9159791232306906
],
[
2.1613589373354816,
1.674607537561216,
7.04084649501811
],
[
3.2060370079682476,
3.5460766338583167,
3.481525193206663
],
[
1.0492864462290246,
0.9806689768119595,
3.627382373612551
],
[
4.318109499074706,
4.240015194607575,
6.894989314612221
]
] |
[
[
3.8925568520417118,
0,
1.1424843213647913
],
[
1.4748390932620168,
5.220684171419531,
2.1774825009088663
],
[
0,
0,
7.202404865951116
]
] |
[
1,
1,
82,
82,
17,
17,
8,
8
] |
[
1,
1,
1
] | -1.468717
| 3.122
| 0
| 12
| 12
|
[
"Cl",
"H",
"O",
"Pb"
] |
mp-1186067
|
mp-1186067
|
Na3Pd
|
# generated using pymatgen
data_Na3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37990787
_cell_length_b 5.37990787
_cell_length_c 5.37990787
_cell_angle_alpha 127.59852371
_cell_angle_beta 127.59852371
_cell_angle_gamma 77.27631232
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Pd
_chemical_formula_sum 'Na3 Pd1'
_cell_volume 94.83955310
_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 1 0.75000000 0.25000000 0.50000000 1
Na Na1 1 0.25000000 0.75000000 0.50000000 1
Na Na2 1 0.50000000 0.50000000 0.00000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Na3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75064600
_cell_length_b 4.75064600
_cell_length_c 8.40454400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Pd
_chemical_formula_sum 'Na6 Pd2'
_cell_volume 189.67910635
_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 1 0.50000000 0.00000000 0.75000000 1.0
Na Na1 1 0.00000000 0.50000000 0.75000000 1.0
Na Na2 1 0.50000000 0.50000000 0.00000000 1.0
Na Na3 1 0.00000000 0.50000000 0.25000000 1.0
Na Na4 1 0.50000000 0.00000000 0.25000000 1.0
Na Na5 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.9388653884926295,
1.0339207100942063,
0.5924610060241197
],
[
0.2915364376522073,
3.1017621302826184,
0.5924610062369129
],
[
1.6152009130724179,
2.067841420188412,
-2.097492928869484
],
[
0,
0,
0
]
] |
[
[
4.262529863912841,
0,
-2.0974929290822777
],
[
-1.0321280377680038,
4.135682840376824,
-2.0974929286566906
],
[
0,
0,
5.37990787
]
] |
[
11,
11,
11,
46
] |
[
1,
1,
1
] | -0.016498
| 0
| 0.005685
| 139
| 139
|
[
"Na",
"Pd"
] |
mp-1078331
|
mp-1078331
|
Sb2Te3
|
# generated using pymatgen
data_Sb2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32910716
_cell_length_b 8.32910716
_cell_length_c 9.88988087
_cell_angle_alpha 85.06267453
_cell_angle_beta 85.06267453
_cell_angle_gamma 29.95593975
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb2Te3
_chemical_formula_sum 'Sb4 Te6'
_cell_volume 341.23101917
_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
Sb Sb0 1 0.97420700 0.97420700 0.79088900 1
Sb Sb1 1 0.02579300 0.02579300 0.20911100 1
Sb Sb2 1 0.23616400 0.23616400 0.80610400 1
Sb Sb3 1 0.76383600 0.76383600 0.19389600 1
Te Te4 1 0.83190900 0.83190900 0.63231500 1
Te Te5 1 0.16809100 0.16809100 0.36768500 1
Te Te6 1 0.43328000 0.43328000 0.35676100 1
Te Te7 1 0.56672000 0.56672000 0.64323900 1
Te Te8 1 0.64217700 0.64217700 0.99722600 1
Te Te9 1 0.35782300 0.35782300 0.00277400 1
|
# generated using pymatgen
data_Sb2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.09225599
_cell_length_b 4.30527600
_cell_length_c 9.88988087
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.11142348
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb2Te3
_chemical_formula_sum 'Sb8 Te12'
_cell_volume 682.46203766
_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
Sb Sb0 1 0.97420700 0.00000000 0.20911100 1.0
Sb Sb1 1 0.52579300 0.50000000 0.79088900 1.0
Sb Sb2 1 0.73616400 0.50000000 0.19389600 1.0
Sb Sb3 1 0.76383600 0.00000000 0.80610400 1.0
Sb Sb4 1 0.47420700 0.50000000 0.20911100 1.0
Sb Sb5 1 0.02579300 0.00000000 0.79088900 1.0
Sb Sb6 1 0.23616400 0.00000000 0.19389600 1.0
Sb Sb7 1 0.26383600 0.50000000 0.80610400 1.0
Te Te8 1 0.83190900 0.00000000 0.36768500 1.0
Te Te9 1 0.66809100 0.50000000 0.63231500 1.0
Te Te10 1 0.93328000 0.50000000 0.64323900 1.0
Te Te11 1 0.56672000 0.00000000 0.35676100 1.0
Te Te12 1 0.64217700 0.00000000 0.00277400 1.0
Te Te13 1 0.85782300 0.50000000 0.99722600 1.0
Te Te14 1 0.33190900 0.50000000 0.36768500 1.0
Te Te15 1 0.16809100 0.00000000 0.63231500 1.0
Te Te16 1 0.43328000 0.00000000 0.64323900 1.0
Te Te17 1 0.06672000 0.50000000 0.35676100 1.0
Te Te18 1 0.14217700 0.50000000 0.00277400 1.0
Te Te19 1 0.35782300 0.00000000 0.99722600 1.0
|
[
[
-5.745801263252905e-16,
0.4134169688171829,
7.784818425913727
],
[
2.1526379990466213,
7.6007141678707795,
1.3882097034259278
],
[
2.1526379990466222,
4.228832605158411,
7.594009409460755
],
[
-1.4160553826550116e-15,
3.785298531529552,
1.5790187198788999
],
[
-1.0758477696595769e-15,
2.694206633794033,
6.012527034253373
],
[
2.152637999046622,
5.319924502893931,
3.1605010950862797
],
[
2.152637999046623,
1.0694056588796421,
3.4326669593483534
],
[
-1.9634027073352198e-15,
6.944725477808323,
5.7403611699913
],
[
-1.1723638199286522e-15,
5.7352808914461955,
9.349433544024006
],
[
2.1526379990466227,
2.2788502452417694,
-0.17640541468435225
]
] |
[
[
4.305275998093246,
0,
2.63622123525541e-16
],
[
-2.152637999046625,
8.014131136687965,
-0.7168527406603472
],
[
0,
0,
9.88988087
]
] |
[
51,
51,
51,
51,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.327839
| 0.0677
| 0.055364
| 12
| 12
|
[
"Sb",
"Te"
] |
mp-9076
|
mp-9076
|
NaTmS2
|
# generated using pymatgen
data_NaTmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04973595
_cell_length_b 7.04973595
_cell_length_c 7.04973671
_cell_angle_alpha 32.38035610
_cell_angle_beta 32.38035610
_cell_angle_gamma 32.38035472
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTmS2
_chemical_formula_sum 'Na1 Tm1 S2'
_cell_volume 89.33340686
_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 1 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.25869200 0.25869200 0.25869200 1
S S3 1 0.74130800 0.74130800 0.74130800 1
|
# generated using pymatgen
data_NaTmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93130619
_cell_length_b 3.93130619
_cell_length_c 20.02307465
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTmS2
_chemical_formula_sum 'Na3 Tm3 S6'
_cell_volume 268.00021255
_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
Na Na0 1 0.66666667 0.33333333 0.83333333 1.0
Na Na1 1 0.33333333 0.66666667 0.16666667 1.0
Na Na2 1 1.00000000 1.00000000 0.50000000 1.0
Tm Tm3 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.66666667 0.33333333 0.33333333 1.0
Tm Tm5 1 0.33333333 0.66666667 0.66666667 1.0
S S6 1 0.33333333 0.66666667 0.92535867 1.0
S S7 1 0.00000000 0.00000000 0.74130800 1.0
S S8 1 0.00000000 0.00000000 0.25869200 1.0
S S9 1 0.66666667 0.33333333 0.07464133 1.0
S S10 1 0.66666667 0.33333333 0.59202533 1.0
S S11 1 0.33333333 0.66666667 0.40797467 1.0
|
[
[
2.7519829442150403,
1.6782182561847077,
4.621021387672736
],
[
0,
0,
0
],
[
1.4238319436097544,
0.8682832742578687,
2.1457372837063904
],
[
4.080133944820326,
2.4881532381115465,
7.0963054916390815
]
] |
[
[
3.775396450941907,
0,
1.0961530326727351
],
[
1.7285694374881744,
3.3564365123694153,
1.0961530326727351
],
[
0,
0,
7.04973671
]
] |
[
11,
69,
16,
16
] |
[
1,
1,
1
] | -2.101205
| 2.399
| 0
| 166
| 166
|
[
"Na",
"Tm",
"S"
] |
mp-1215446
|
mp-1215446
|
Zn2SeS
|
# generated using pymatgen
data_Zn2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85554274
_cell_length_b 6.85554274
_cell_length_c 6.85554319
_cell_angle_alpha 33.55820000
_cell_angle_beta 33.55820000
_cell_angle_gamma 33.55820496
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2SeS
_chemical_formula_sum 'Zn2 Se1 S1'
_cell_volume 87.69598146
_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
Zn Zn0 1 0.00373900 0.00373900 0.00373900 1
Zn Zn1 1 0.49634700 0.49634700 0.49634700 1
Se Se2 1 0.62465700 0.62465700 0.62465700 1
S S3 1 0.12525700 0.12525700 0.12525700 1
|
# generated using pymatgen
data_Zn2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95815178
_cell_length_b 3.95815178
_cell_length_c 19.39034090
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2SeS
_chemical_formula_sum 'Zn6 Se3 S3'
_cell_volume 263.08795387
_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
Zn Zn0 1 0.00000000 0.00000000 0.00373900 1.0
Zn Zn1 1 0.33333333 0.66666667 0.16301367 1.0
Zn Zn2 1 0.66666667 0.33333333 0.33707233 1.0
Zn Zn3 1 0.00000000 0.00000000 0.49634700 1.0
Zn Zn4 1 0.33333333 0.66666667 0.67040567 1.0
Zn Zn5 1 0.66666667 0.33333333 0.82968033 1.0
Se Se6 1 0.33333333 0.66666667 0.29132367 1.0
Se Se7 1 0.00000000 0.00000000 0.62465700 1.0
Se Se8 1 0.66666667 0.33333333 0.95799033 1.0
S S9 1 0.00000000 0.00000000 0.12525700 1.0
S S10 1 0.66666667 0.33333333 0.45859033 1.0
S S11 1 0.33333333 0.66666667 0.79192367 1.0
|
[
[
0.020610050717703096,
0.012621070099152169,
6.7871892971503245
],
[
2.7359552938164695,
1.6754293341813005,
4.637203081188149
],
[
3.4432234424092707,
2.1085423334918687,
2.291525629585642
],
[
0.6904394551343507,
0.4228075360817073,
4.565678638870898
]
] |
[
[
3.7896325988319197,
0,
1.1426497877180055
],
[
1.7225499948303158,
3.375520219083223,
1.1426497877180055
],
[
0,
0,
6.85554319
]
] |
[
30,
30,
34,
16
] |
[
1,
1,
1
] | -0.993117
| 1.5419
| 0.014215
| 160
| 160
|
[
"S",
"Se",
"Zn"
] |
mp-1226247
|
mp-1226247
|
Cr4GaCuS8
|
# generated using pymatgen
data_Cr4GaCuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06155581
_cell_length_b 7.06155581
_cell_length_c 7.06155581
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4GaCuS8
_chemical_formula_sum 'Cr4 Ga1 Cu1 S8'
_cell_volume 248.99245656
_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 0.63636500 0.12121200 0.12121200 1
Cr Cr1 1 0.12121200 0.63636500 0.12121200 1
Cr Cr2 1 0.12121200 0.12121200 0.63636500 1
Cr Cr3 1 0.12121200 0.12121200 0.12121200 1
Ga Ga4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.75000000 0.75000000 0.75000000 1
S S6 1 0.34886400 0.88371200 0.88371200 1
S S7 1 0.88371200 0.34886400 0.88371200 1
S S8 1 0.88371200 0.88371200 0.34886400 1
S S9 1 0.88371200 0.88371200 0.88371200 1
S S10 1 0.90343000 0.36552300 0.36552300 1
S S11 1 0.36552300 0.90343000 0.36552300 1
S S12 1 0.36552300 0.36552300 0.90343000 1
S S13 1 0.36552300 0.36552300 0.36552300 1
|
# generated using pymatgen
data_Cr4GaCuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98654800
_cell_length_b 9.98654800
_cell_length_c 9.98654800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4GaCuS8
_chemical_formula_sum 'Cr16 Ga4 Cu4 S32'
_cell_volume 995.96982564
_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
Cr Cr0 1 0.87878833 0.12121167 0.12121167 1.0
Cr Cr1 1 0.87878833 0.37878833 0.37878833 1.0
Cr Cr2 1 0.62121167 0.12121167 0.37878833 1.0
Cr Cr3 1 0.62121167 0.37878833 0.12121167 1.0
Cr Cr4 1 0.87878833 0.62121167 0.62121167 1.0
Cr Cr5 1 0.87878833 0.87878833 0.87878833 1.0
Cr Cr6 1 0.62121167 0.62121167 0.87878833 1.0
Cr Cr7 1 0.62121167 0.87878833 0.62121167 1.0
Cr Cr8 1 0.37878833 0.12121167 0.62121167 1.0
Cr Cr9 1 0.37878833 0.37878833 0.87878833 1.0
Cr Cr10 1 0.12121167 0.12121167 0.87878833 1.0
Cr Cr11 1 0.12121167 0.37878833 0.62121167 1.0
Cr Cr12 1 0.37878833 0.62121167 0.12121167 1.0
Cr Cr13 1 0.37878833 0.87878833 0.37878833 1.0
Cr Cr14 1 0.12121167 0.62121167 0.37878833 1.0
Cr Cr15 1 0.12121167 0.87878833 0.12121167 1.0
Ga Ga16 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga17 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga18 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga19 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu20 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu21 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu22 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu23 1 0.25000000 0.25000000 0.25000000 1.0
S S24 1 0.61628800 0.88371200 0.38371200 1.0
S S25 1 0.61628800 0.61628800 0.11628800 1.0
S S26 1 0.88371200 0.88371200 0.11628800 1.0
S S27 1 0.88371200 0.61628800 0.38371200 1.0
S S28 1 0.63447667 0.86552333 0.86552333 1.0
S S29 1 0.63447667 0.13447667 0.13447667 1.0
S S30 1 0.86552333 0.86552333 0.63447667 1.0
S S31 1 0.86552333 0.13447667 0.36552333 1.0
S S32 1 0.61628800 0.38371200 0.88371200 1.0
S S33 1 0.61628800 0.11628800 0.61628800 1.0
S S34 1 0.88371200 0.38371200 0.61628800 1.0
S S35 1 0.88371200 0.11628800 0.88371200 1.0
S S36 1 0.63447667 0.36552333 0.36552333 1.0
S S37 1 0.63447667 0.63447667 0.63447667 1.0
S S38 1 0.86552333 0.36552333 0.13447667 1.0
S S39 1 0.86552333 0.63447667 0.86552333 1.0
S S40 1 0.11628800 0.88371200 0.88371200 1.0
S S41 1 0.11628800 0.61628800 0.61628800 1.0
S S42 1 0.38371200 0.88371200 0.61628800 1.0
S S43 1 0.38371200 0.61628800 0.88371200 1.0
S S44 1 0.13447667 0.86552333 0.36552333 1.0
S S45 1 0.13447667 0.13447667 0.63447667 1.0
S S46 1 0.36552333 0.86552333 0.13447667 1.0
S S47 1 0.36552333 0.13447667 0.86552333 1.0
S S48 1 0.11628800 0.38371200 0.38371200 1.0
S S49 1 0.11628800 0.11628800 0.11628800 1.0
S S50 1 0.38371200 0.38371200 0.11628800 1.0
S S51 1 0.38371200 0.11628800 0.38371200 1.0
S S52 1 0.13447667 0.36552333 0.86552333 1.0
S S53 1 0.13447667 0.63447667 0.13447667 1.0
S S54 1 0.36552333 0.36552333 0.63447667 1.0
S S55 1 0.36552333 0.63447667 0.36552333 1.0
|
[
[
7.165627909074325,
5.066859761663908,
8.773442884905533
],
[
7.165627909074326,
5.066859761663908,
12.411224545094464
],
[
6.115490798692745,
2.09662347395806,
10.592333714999999
],
[
4.015216577929582,
5.066859761663908,
10.592333714999999
],
[
4.076991147801065,
2.882868087447661,
7.06155581
],
[
2.0384955739005335,
1.4414340437238324,
3.5307779050000003
],
[
0.9482102931909803,
0.6704859283062272,
5.419207405933439
],
[
0.9482102931909809,
0.6704859283062291,
1.6423484040665597
],
[
2.038495573900532,
3.7542783899766405,
3.5307779050000008
],
[
4.219066135319639,
0.6704859283062291,
3.5307779050000008
],
[
5.17350810948003,
3.6582269910390584,
5.162325659455164
],
[
5.17350810948003,
3.6582269910390584,
8.960785960544834
],
[
4.076987070809917,
0.5567971424096425,
7.061555809999999
],
[
1.8839449934696888,
3.6582269910390584,
7.061555809999999
]
] |
[
[
6.115486721701599,
0,
3.530777904999999
],
[
2.0384955739005313,
5.765736174895319,
3.5307779050000003
],
[
0,
0,
7.061555809999999
]
] |
[
24,
24,
24,
24,
31,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.986602
| 0
| 0
| 216
| 216
|
[
"Cr",
"Cu",
"Ga",
"S"
] |
mp-1062824
|
mp-1062824
|
YbHg2
|
# generated using pymatgen
data_YbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96814990
_cell_length_b 4.96814990
_cell_length_c 3.56520000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999873
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbHg2
_chemical_formula_sum 'Yb1 Hg2'
_cell_volume 76.20858850
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.66666700 0.33333300 0.51473900 1
Hg Hg2 1 0.33333300 0.66666700 0.48526100 1
|
# generated using pymatgen
data_YbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96814990
_cell_length_b 4.96814990
_cell_length_c 3.56520000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbHg2
_chemical_formula_sum 'Yb1 Hg2'
_cell_volume 76.20858738
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg1 1 0.66666667 0.33333333 0.51473900 1.0
Hg Hg2 1 0.33333333 0.66666667 0.48526100 1.0
|
[
[
0,
0,
0
],
[
1.7300525172000005,
1.4341813594234443,
2.4840749182103936
],
[
1.8351474828000012,
2.8683627188468885,
-6.357921383756033e-8
]
] |
[
[
3.5652,
0,
2.1830553841600717e-16
],
[
1.6472585583819299e-15,
4.302544078270333,
-2.4840750453688205
],
[
0,
0,
4.9681499
]
] |
[
70,
80,
80
] |
[
1,
1,
1
] | -0.488534
| 0
| 0.02582
| 164
| 164
|
[
"Hg",
"Yb"
] |
mp-580539
|
mp-580539
|
Gd3AlC
|
# generated using pymatgen
data_Gd3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94262700
_cell_length_b 4.94262700
_cell_length_c 4.94262700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3AlC
_chemical_formula_sum 'Gd3 Al1 C1'
_cell_volume 120.74621106
_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
Gd Gd0 1 0.50000000 0.50000000 0.00000000 1
Gd Gd1 1 0.50000000 0.00000000 0.50000000 1
Gd Gd2 1 0.00000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Gd3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94262700
_cell_length_b 4.94262700
_cell_length_c 4.94262700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3AlC
_chemical_formula_sum 'Gd3 Al1 C1'
_cell_volume 120.74621106
_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
Gd Gd0 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd2 1 0.00000000 0.50000000 0.50000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.4713135,
2.4713135,
3.0264861674646424e-16
],
[
2.4713135,
0,
2.4713135
],
[
-1.5132430837323212e-16,
2.4713135,
2.4713135
],
[
0,
0,
0
],
[
2.4713135,
2.4713135,
2.4713135000000004
]
] |
[
[
4.942627,
0,
3.0264861674646424e-16
],
[
-3.0264861674646424e-16,
4.942627,
3.0264861674646424e-16
],
[
0,
0,
4.942627
]
] |
[
64,
64,
64,
13,
6
] |
[
1,
1,
1
] | -0.34132
| 0
| 0
| 221
| 221
|
[
"Al",
"C",
"Gd"
] |
mp-1111154
|
mp-1111154
|
K3TmCl6
|
# generated using pymatgen
data_K3TmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87815242
_cell_length_b 7.87815242
_cell_length_c 7.87815242
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3TmCl6
_chemical_formula_sum 'K3 Tm1 Cl6'
_cell_volume 345.74677598
_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 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Tm Tm3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76719400 0.23280600 0.23280600 1
Cl Cl5 1 0.23280600 0.23280600 0.76719400 1
Cl Cl6 1 0.23280600 0.76719400 0.76719400 1
Cl Cl7 1 0.23280600 0.76719400 0.23280600 1
Cl Cl8 1 0.76719400 0.23280600 0.76719400 1
Cl Cl9 1 0.76719400 0.76719400 0.23280600 1
|
# generated using pymatgen
data_K3TmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.14139000
_cell_length_b 11.14139000
_cell_length_c 11.14139000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3TmCl6
_chemical_formula_sum 'K12 Tm4 Cl24'
_cell_volume 1382.98710346
_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
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.00000000 0.50000000 0.00000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.75000000 0.75000000 0.25000000 1.0
K K5 1 0.00000000 0.00000000 0.50000000 1.0
K K6 1 0.25000000 0.25000000 0.75000000 1.0
K K7 1 0.25000000 0.25000000 0.25000000 1.0
K K8 1 0.50000000 0.50000000 0.50000000 1.0
K K9 1 0.25000000 0.75000000 0.25000000 1.0
K K10 1 0.25000000 0.75000000 0.75000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm12 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm13 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm14 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23280600 0.00000000 1.0
Cl Cl17 1 0.73280600 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76719400 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73280600 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26719400 1.0
Cl Cl21 1 0.76719400 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73280600 0.50000000 1.0
Cl Cl23 1 0.73280600 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26719400 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23280600 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76719400 1.0
Cl Cl27 1 0.76719400 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23280600 0.50000000 1.0
Cl Cl29 1 0.23280600 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76719400 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23280600 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76719400 1.0
Cl Cl33 1 0.26719400 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73280600 0.00000000 1.0
Cl Cl35 1 0.23280600 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26719400 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73280600 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26719400 1.0
Cl Cl39 1 0.26719400 0.50000000 0.00000000 1.0
|
[
[
2.274226710201951,
1.6081211287393724,
3.9390762100000005
],
[
6.822680130605854,
4.824363386218117,
11.81722863
],
[
4.548453420403903,
3.216242257478744,
7.878152420000001
],
[
0,
0,
0
],
[
3.3331339571925036,
4.934963524968296,
5.773157362290521
],
[
2.1178144939811037,
1.497520989989193,
7.878152420000001
],
[
5.763772883615305,
1.4975209899891924,
9.983147477709482
],
[
3.333133957192503,
4.934963524968295,
9.98314747770948
],
[
5.763772883615305,
1.497520989989193,
5.7731573622905215
],
[
6.979092346826705,
4.934963524968295,
7.878152420000001
]
] |
[
[
6.822680130605853,
0,
3.939076209999999
],
[
2.2742267102019507,
6.43248451495749,
3.9390762100000005
],
[
0,
0,
7.87815242
]
] |
[
19,
19,
19,
69,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.431793
| 4.7088
| 0.062279
| 225
| 225
|
[
"Cl",
"K",
"Tm"
] |
mp-1079714
|
mp-1079714
|
SiHgP2
|
# generated using pymatgen
data_SiHgP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69350953
_cell_length_b 6.69350953
_cell_length_c 6.69350953
_cell_angle_alpha 129.55308672
_cell_angle_beta 129.55308672
_cell_angle_gamma 74.12224678
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiHgP2
_chemical_formula_sum 'Si2 Hg2 P4'
_cell_volume 173.83815412
_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
Si Si0 1 0.50000000 0.50000000 0.00000000 1
Si Si1 1 0.25000000 0.75000000 0.50000000 1
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.75000000 0.25000000 0.50000000 1
P P4 1 0.87500000 0.42020000 0.04520000 1
P P5 1 0.37500000 0.82980000 0.95480000 1
P P6 1 0.17020000 0.12500000 0.54520000 1
P P7 1 0.57980000 0.62500000 0.45480000 1
|
# generated using pymatgen
data_SiHgP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70487400
_cell_length_b 5.70487400
_cell_length_c 10.68274799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiHgP2
_chemical_formula_sum 'Si4 Hg4 P8'
_cell_volume 347.67630763
_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
Si Si0 1 0.50000000 0.00000000 0.25000000 1.0
Si Si1 1 0.50000000 0.50000000 0.00000000 1.0
Si Si2 1 0.00000000 0.50000000 0.75000000 1.0
Si Si3 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg4 1 0.00000000 0.50000000 0.25000000 1.0
Hg Hg5 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg6 1 0.50000000 0.00000000 0.75000000 1.0
Hg Hg7 1 0.50000000 0.50000000 0.50000000 1.0
P P8 1 0.70480000 0.25000000 0.12500000 1.0
P P9 1 0.29520000 0.75000000 0.12500000 1.0
P P10 1 0.25000000 0.29520000 0.87500000 1.0
P P11 1 0.75000000 0.70480000 0.87500000 1.0
P P12 1 0.20480000 0.75000000 0.62500000 1.0
P P13 1 0.79520000 0.25000000 0.62500000 1.0
P P14 1 0.75000000 0.79520000 0.37500000 1.0
P P15 1 0.25000000 0.20480000 0.37500000 1.0
|
[
[
2.00785523715393,
2.5161312753161673,
-2.4311302737048095
],
[
0.4313181245711047,
3.7741969129742503,
0.9156244909846851
],
[
0,
0,
0
],
[
3.5843923497367554,
1.2580656376580837,
0.9156244916056964
],
[
3.565510563277506,
4.175771464514711,
-2.471213508083887
],
[
1.4541275296073177,
2.114556723775707,
-0.25985741117813327
],
[
0.1626283269794675,
3.145164094145208,
3.0868973535674993
],
[
2.8491545287514275,
0.6290328188290423,
3.306671530875287
]
] |
[
[
5.16092946231958,
0,
-2.431130273083798
],
[
-1.1452189880117205,
5.032262550632334,
-2.4311302743258203
],
[
0,
0,
6.69350953
]
] |
[
14,
14,
80,
80,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.051374
| 1.0202
| 0.042468
| 122
| 122
|
[
"Hg",
"P",
"Si"
] |
mp-1183350
|
mp-1183350
|
Ba3Eu
|
# generated using pymatgen
data_Ba3Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95306018
_cell_length_b 6.95306018
_cell_length_c 6.95306018
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Eu
_chemical_formula_sum 'Ba3 Eu1'
_cell_volume 237.69112501
_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 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Ba Ba2 1 0.50000000 0.50000000 0.50000000 1
Eu Eu3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba3Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.83311201
_cell_length_b 9.83311201
_cell_length_c 9.83311201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Eu
_chemical_formula_sum 'Ba12 Eu4'
_cell_volume 950.76450194
_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 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.00000000 0.50000000 0.00000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba5 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba6 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba8 1 0.50000000 0.50000000 0.50000000 1.0
Ba Ba9 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba10 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba11 1 0.50000000 0.00000000 0.00000000 1.0
Eu Eu12 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu13 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu14 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
6.0215267499220015,
4.257862397966038,
10.42959027
],
[
2.0071755833073337,
1.41928746598868,
3.4765300899999994
],
[
4.014351166614668,
2.8385749319773588,
6.95306018
],
[
0,
0,
0
]
] |
[
[
6.021526749922001,
0,
3.4765300900000007
],
[
2.0071755833073337,
5.6771498639547175,
3.4765300900000002
],
[
0,
0,
6.953060179999999
]
] |
[
56,
56,
56,
63
] |
[
1,
1,
1
] | 0.035654
| 0
| 0.035654
| 225
| 225
|
[
"Ba",
"Eu"
] |
mp-28080
|
mp-28080
|
K2SnTe5
|
# generated using pymatgen
data_K2SnTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.89736896
_cell_length_b 9.89736896
_cell_length_c 9.89736896
_cell_angle_alpha 128.04590562
_cell_angle_beta 128.04590562
_cell_angle_gamma 76.55067465
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnTe5
_chemical_formula_sum 'K4 Sn2 Te10'
_cell_volume 584.09421032
_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 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.50000000 0.50000000 0.00000000 1
K K2 1 0.25000000 0.25000000 0.00000000 1
K K3 1 0.75000000 0.75000000 0.00000000 1
Sn Sn4 1 0.25000000 0.75000000 0.50000000 1
Sn Sn5 1 0.75000000 0.25000000 0.50000000 1
Te Te6 1 0.04336200 0.18528600 0.50000000 1
Te Te7 1 0.54336200 0.04336200 0.85807500 1
Te Te8 1 0.50000000 0.00000000 0.50000000 1
Te Te9 1 0.00000000 0.50000000 0.50000000 1
Te Te10 1 0.68528600 0.54336200 0.50000000 1
Te Te11 1 0.18528600 0.68528600 0.14192500 1
Te Te12 1 0.81471400 0.31471400 0.85807500 1
Te Te13 1 0.31471400 0.45663800 0.50000000 1
Te Te14 1 0.95663800 0.81471400 0.50000000 1
Te Te15 1 0.45663800 0.95663800 0.14192500 1
|
# generated using pymatgen
data_K2SnTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67031400
_cell_length_b 8.67031400
_cell_length_c 15.53972200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnTe5
_chemical_formula_sum 'K8 Sn4 Te20'
_cell_volume 1168.18841947
_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
K K0 1 0.00000000 0.00000000 0.50000000 1.0
K K1 1 0.50000000 0.50000000 0.50000000 1.0
K K2 1 0.00000000 0.00000000 0.25000000 1.0
K K3 1 0.50000000 0.50000000 0.25000000 1.0
K K4 1 0.50000000 0.50000000 0.00000000 1.0
K K5 1 0.00000000 0.00000000 0.00000000 1.0
K K6 1 0.50000000 0.50000000 0.75000000 1.0
K K7 1 0.00000000 0.00000000 0.75000000 1.0
Sn Sn8 1 0.00000000 0.50000000 0.25000000 1.0
Sn Sn9 1 0.50000000 0.00000000 0.25000000 1.0
Sn Sn10 1 0.50000000 0.00000000 0.75000000 1.0
Sn Sn11 1 0.00000000 0.50000000 0.75000000 1.0
Te Te12 1 0.67903800 0.82096200 0.13567600 1.0
Te Te13 1 0.17903800 0.67903800 0.13567600 1.0
Te Te14 1 0.50000000 0.00000000 0.50000000 1.0
Te Te15 1 0.00000000 0.50000000 0.50000000 1.0
Te Te16 1 0.32096200 0.17903800 0.13567600 1.0
Te Te17 1 0.82096200 0.32096200 0.13567600 1.0
Te Te18 1 0.67903800 0.17903800 0.36432400 1.0
Te Te19 1 0.17903800 0.32096200 0.36432400 1.0
Te Te20 1 0.82096200 0.67903800 0.36432400 1.0
Te Te21 1 0.32096200 0.82096200 0.36432400 1.0
Te Te22 1 0.17903800 0.32096200 0.63567600 1.0
Te Te23 1 0.67903800 0.17903800 0.63567600 1.0
Te Te24 1 0.00000000 0.50000000 0.00000000 1.0
Te Te25 1 0.50000000 0.00000000 0.00000000 1.0
Te Te26 1 0.82096200 0.67903800 0.63567600 1.0
Te Te27 1 0.32096200 0.82096200 0.63567600 1.0
Te Te28 1 0.17903800 0.67903800 0.86432400 1.0
Te Te29 1 0.67903800 0.82096200 0.86432400 1.0
Te Te30 1 0.32096200 0.17903800 0.86432400 1.0
Te Te31 1 0.82096200 0.32096200 0.86432400 1.0
|
[
[
0,
0,
0
],
[
2.9719863391212367,
3.785762106924876,
-3.797693362553241
],
[
1.4859931695606183,
1.892881053462438,
3.049837798723379
],
[
4.457979508681856,
5.678643160387314,
-0.7478555638298614
],
[
0.5608052141904338,
5.678643160387315,
1.1509911176239247
],
[
5.38316746405204,
1.8928810534624376,
1.1509911172695926
],
[
-0.6674454120962345,
4.11407853988583,
4.983500257692557
],
[
2.96711428126336,
5.188667113936456,
2.54567584317765
],
[
2.046798383751052,
7.571524213849754,
4.200828916347303
],
[
6.869160633612658,
3.785762106924877,
-5.696540044007028
],
[
4.998509216152257,
1.4028974354873645,
3.9055325917642123
],
[
1.3639495227926615,
0.3283088614367393,
6.3433570062791205
],
[
4.580023155449813,
7.2432153524130145,
-4.041374771385603
],
[
0.9454634620902173,
6.1686267783623885,
-1.6035503568706966
],
[
6.611418090338708,
3.457445673963923,
-2.681518022799039
],
[
2.9768583969791136,
2.3828570999132963,
-0.24369360828413417
]
] |
[
[
7.794348588982843,
0,
-3.7976933629075735
],
[
-1.850375910740369,
7.571524213849754,
-3.7976933621989093
],
[
0,
0,
9.89736896
]
] |
[
19,
19,
19,
19,
50,
50,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.798741
| 0.5814
| 0
| 140
| 140
|
[
"K",
"Sn",
"Te"
] |
mp-1095324
|
mp-1095324
|
U2In8Rh
|
# generated using pymatgen
data_U2In8Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66968600
_cell_length_b 4.66968600
_cell_length_c 12.12739000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2In8Rh
_chemical_formula_sum 'U2 In8 Rh1'
_cell_volume 264.44947024
_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
U U0 1 0.50000000 0.50000000 0.69114800 1
U U1 1 0.50000000 0.50000000 0.30885200 1
In In2 1 0.00000000 0.50000000 0.50000000 1
In In3 1 0.50000000 0.00000000 0.50000000 1
In In4 1 0.00000000 0.50000000 0.87642800 1
In In5 1 0.50000000 0.00000000 0.87642800 1
In In6 1 0.00000000 0.50000000 0.12357200 1
In In7 1 0.50000000 0.00000000 0.12357200 1
In In8 1 0.00000000 0.00000000 0.69055500 1
In In9 1 0.00000000 0.00000000 0.30944500 1
Rh Rh10 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_U2In8Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66968600
_cell_length_b 4.66968600
_cell_length_c 12.12739000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2In8Rh
_chemical_formula_sum 'U2 In8 Rh1'
_cell_volume 264.44947024
_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
U U0 1 0.50000000 0.50000000 0.69114800 1.0
U U1 1 0.50000000 0.50000000 0.30885200 1.0
In In2 1 0.00000000 0.50000000 0.50000000 1.0
In In3 1 0.50000000 0.00000000 0.50000000 1.0
In In4 1 0.00000000 0.50000000 0.87642800 1.0
In In5 1 0.50000000 0.00000000 0.87642800 1.0
In In6 1 0.00000000 0.50000000 0.12357200 1.0
In In7 1 0.50000000 0.00000000 0.12357200 1.0
In In8 1 0.00000000 0.00000000 0.69055500 1.0
In In9 1 0.00000000 0.00000000 0.30944500 1.0
Rh Rh10 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.334843,
2.334843,
8.38182134372
],
[
2.334843,
2.334843,
3.7455686562800006
],
[
-1.4296790032308017e-16,
2.334843,
6.063695
],
[
2.334843,
0,
6.063695
],
[
-1.4296790032308017e-16,
2.334843,
10.62878416292
],
[
2.334843,
0,
10.62878416292
],
[
-1.4296790032308017e-16,
2.334843,
1.4986058370800002
],
[
2.334843,
0,
1.4986058370800002
],
[
0,
0,
8.37462980145
],
[
0,
0,
3.7527601985500003
],
[
2.334843,
2.334843,
2.8593580064616034e-16
]
] |
[
[
4.669686,
0,
2.8593580064616034e-16
],
[
-2.8593580064616034e-16,
4.669686,
2.8593580064616034e-16
],
[
0,
0,
12.12739
]
] |
[
92,
92,
49,
49,
49,
49,
49,
49,
49,
49,
45
] |
[
1,
1,
1
] | -0.123
| 0
| 0
| 123
| 123
|
[
"In",
"Rh",
"U"
] |
mp-1223073
|
mp-1223073
|
La3DyC8
|
# generated using pymatgen
data_La3DyC8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90105900
_cell_length_b 3.90105900
_cell_length_c 12.94043600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3DyC8
_chemical_formula_sum 'La3 Dy1 C8'
_cell_volume 196.93093666
_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
La La0 1 0.50000000 0.50000000 0.75012000 1
La La1 1 0.00000000 0.00000000 0.50000000 1
La La2 1 0.50000000 0.50000000 0.24988000 1
Dy Dy3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.00000000 0.00000000 0.80619100 1
C C5 1 0.50000000 0.50000000 0.55018500 1
C C6 1 0.00000000 0.00000000 0.29441400 1
C C7 1 0.50000000 0.50000000 0.05004100 1
C C8 1 0.50000000 0.50000000 0.94995900 1
C C9 1 0.00000000 0.00000000 0.70558600 1
C C10 1 0.50000000 0.50000000 0.44981500 1
C C11 1 0.00000000 0.00000000 0.19380900 1
|
# generated using pymatgen
data_La3DyC8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90105900
_cell_length_b 3.90105900
_cell_length_c 12.94043600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3DyC8
_chemical_formula_sum 'La3 Dy1 C8'
_cell_volume 196.93093666
_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
La La0 1 0.50000000 0.50000000 0.75012000 1.0
La La1 1 0.00000000 0.00000000 0.50000000 1.0
La La2 1 0.50000000 0.50000000 0.24988000 1.0
Dy Dy3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.00000000 0.00000000 0.80619100 1.0
C C5 1 0.50000000 0.50000000 0.55018500 1.0
C C6 1 0.00000000 0.00000000 0.29441400 1.0
C C7 1 0.50000000 0.50000000 0.05004100 1.0
C C8 1 0.50000000 0.50000000 0.94995900 1.0
C C9 1 0.00000000 0.00000000 0.70558600 1.0
C C10 1 0.50000000 0.50000000 0.44981500 1.0
C C11 1 0.00000000 0.00000000 0.19380900 1.0
|
[
[
1.9505294999999998,
1.9505295,
9.70687985232
],
[
0,
0,
6.470218
],
[
1.9505294999999998,
1.9505295,
3.2335561476800003
],
[
0,
0,
0
],
[
0,
0,
10.432463039276
],
[
1.9505294999999998,
1.9505295,
7.119633780660001
],
[
0,
0,
3.809845524504
],
[
1.9505294999999998,
1.9505295,
0.6475523578760003
],
[
1.9505294999999998,
1.9505295,
12.292883642124
],
[
0,
0,
9.130590475496001
],
[
1.9505294999999998,
1.9505295,
5.820802219340001
],
[
0,
0,
2.507972960724
]
] |
[
[
3.901059,
0,
2.3887097088174873e-16
],
[
-2.3887097088174873e-16,
3.901059,
2.3887097088174873e-16
],
[
0,
0,
12.940436
]
] |
[
57,
57,
57,
66,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.14432
| 0
| 0.038569
| 123
| 123
|
[
"C",
"Dy",
"La"
] |
mp-22577
|
mp-22577
|
Pb3SO6
|
# generated using pymatgen
data_Pb3SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07892169
_cell_length_b 8.07892169
_cell_length_c 6.03183100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 99.96308843
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb3SO6
_chemical_formula_sum 'Pb6 S2 O12'
_cell_volume 387.75433520
_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
Pb Pb0 1 0.89907900 0.10092100 0.25000000 1
Pb Pb1 1 0.35692100 0.17778800 0.25000000 1
Pb Pb2 1 0.82221200 0.64307900 0.25000000 1
Pb Pb3 1 0.10092100 0.89907900 0.75000000 1
Pb Pb4 1 0.17778800 0.35692100 0.75000000 1
Pb Pb5 1 0.64307900 0.82221200 0.75000000 1
S S6 1 0.34859600 0.65140400 0.25000000 1
S S7 1 0.65140400 0.34859600 0.75000000 1
O O8 1 0.30000600 0.46212100 0.25000000 1
O O9 1 0.14339600 0.14339600 0.00000000 1
O O10 1 0.28154600 0.71845400 0.04688200 1
O O11 1 0.28154600 0.71845400 0.45311800 1
O O12 1 0.46212100 0.30000600 0.75000000 1
O O13 1 0.85660400 0.85660400 0.50000000 1
O O14 1 0.71845400 0.28154600 0.54688200 1
O O15 1 0.53787900 0.69999400 0.25000000 1
O O16 1 0.69999400 0.53787900 0.75000000 1
O O17 1 0.71845400 0.28154600 0.95311800 1
O O18 1 0.85660400 0.85660400 0.00000000 1
O O19 1 0.14339600 0.14339600 0.50000000 1
|
# generated using pymatgen
data_Pb3SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39004799
_cell_length_b 12.37427999
_cell_length_c 6.03183100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb3SO6
_chemical_formula_sum 'Pb12 S4 O24'
_cell_volume 775.50866959
_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
Pb Pb0 1 0.50000000 0.60092100 0.25000000 1.0
Pb Pb1 1 0.26735450 0.91043350 0.25000000 1.0
Pb Pb2 1 0.73264550 0.91043350 0.25000000 1.0
Pb Pb3 1 0.50000000 0.39907900 0.75000000 1.0
Pb Pb4 1 0.26735450 0.08956650 0.75000000 1.0
Pb Pb5 1 0.73264550 0.08956650 0.75000000 1.0
Pb Pb6 1 0.00000000 0.10092100 0.25000000 1.0
Pb Pb7 1 0.76735450 0.41043350 0.25000000 1.0
Pb Pb8 1 0.23264550 0.41043350 0.25000000 1.0
Pb Pb9 1 0.00000000 0.89907900 0.75000000 1.0
Pb Pb10 1 0.76735450 0.58956650 0.75000000 1.0
Pb Pb11 1 0.23264550 0.58956650 0.75000000 1.0
S S12 1 0.50000000 0.15140400 0.25000000 1.0
S S13 1 0.50000000 0.84859600 0.75000000 1.0
S S14 1 0.00000000 0.65140400 0.25000000 1.0
S S15 1 0.00000000 0.34859600 0.75000000 1.0
O O16 1 0.38106350 0.08105750 0.25000000 1.0
O O17 1 0.14339600 0.00000000 0.00000000 1.0
O O18 1 0.50000000 0.21845400 0.04688200 1.0
O O19 1 0.50000000 0.21845400 0.45311800 1.0
O O20 1 0.38106350 0.91894250 0.75000000 1.0
O O21 1 0.85660400 0.00000000 0.50000000 1.0
O O22 1 0.50000000 0.78154600 0.54688200 1.0
O O23 1 0.61893650 0.08105750 0.25000000 1.0
O O24 1 0.61893650 0.91894250 0.75000000 1.0
O O25 1 0.50000000 0.78154600 0.95311800 1.0
O O26 1 0.85660400 0.00000000 0.00000000 1.0
O O27 1 0.14339600 0.00000000 0.50000000 1.0
O O28 1 0.88106350 0.58105750 0.25000000 1.0
O O29 1 0.64339600 0.50000000 0.00000000 1.0
O O30 1 0.00000000 0.71845400 0.04688200 1.0
O O31 1 0.00000000 0.71845400 0.45311800 1.0
O O32 1 0.88106350 0.41894250 0.75000000 1.0
O O33 1 0.35660400 0.50000000 0.50000000 1.0
O O34 1 0.00000000 0.28154600 0.54688200 1.0
O O35 1 0.11893650 0.58105750 0.25000000 1.0
O O36 1 0.11893650 0.41894250 0.75000000 1.0
O O37 1 0.00000000 0.28154600 0.95311800 1.0
O O38 1 0.35660400 0.50000000 0.00000000 1.0
O O39 1 0.64339600 0.50000000 0.50000000 1.0
|
[
[
4.52387325,
0.8030371616697513,
7.122525079568689
],
[
4.52387325,
1.4146745563256584,
2.6350311179784214
],
[
4.52387325,
5.117035452377821,
5.743713596581101
],
[
1.507957749999999,
7.154049685168382,
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],
[
1.5079577499999999,
2.840051394460314,
0.9374439555801901
],
[
1.5079577499999997,
6.542412290512476,
4.0461264341828675
],
[
4.52387325,
5.183278200377749,
1.9057706350025532
],
[
1.5079577499999992,
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4.775386917158737
],
[
4.52387325,
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1.7777888193879776
],
[
6.031831,
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],
[
5.749046699058001,
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],
[
3.298699800941999,
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],
[
1.5079577499999999,
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],
[
3.0159154999999997,
6.816072421348934,
5.72310628381157
],
[
2.7331311990580005,
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5.410798701915323
],
[
4.52387325,
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],
[
1.5079577499999992,
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],
[
0.2827843009419998,
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],
[
6.031831,
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],
[
3.0159155,
1.1410144254892012,
0.9580512683497204
]
] |
[
[
6.031831,
0,
3.6934312635738895e-16
],
[
-4.872310468758914e-16,
7.957086846838135,
-1.39776413783871
],
[
0,
0,
8.07892169
]
] |
[
82,
82,
82,
82,
82,
82,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.788291
| 2.9131
| 0.025004
| 63
| 63
|
[
"O",
"Pb",
"S"
] |
mp-1189076
|
mp-1189076
|
La5CuBi3
|
# generated using pymatgen
data_La5CuBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82389197
_cell_length_b 9.82389197
_cell_length_c 6.71670500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999979
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5CuBi3
_chemical_formula_sum 'La10 Cu2 Bi6'
_cell_volume 561.37628597
_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 1 0.66666700 0.33333300 0.00000000 1
La La1 1 0.33333300 0.66666700 0.00000000 1
La La2 1 0.33333300 0.66666700 0.50000000 1
La La3 1 0.66666700 0.33333300 0.50000000 1
La La4 1 0.74063600 0.74063600 0.75000000 1
La La5 1 0.25936400 0.00000000 0.75000000 1
La La6 1 0.00000000 0.25936400 0.75000000 1
La La7 1 0.25936400 0.25936400 0.25000000 1
La La8 1 0.74063600 0.00000000 0.25000000 1
La La9 1 0.00000000 0.74063600 0.25000000 1
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1
Bi Bi12 1 0.38454200 0.38454200 0.75000000 1
Bi Bi13 1 0.61545800 0.00000000 0.75000000 1
Bi Bi14 1 0.00000000 0.61545800 0.75000000 1
Bi Bi15 1 0.61545800 0.61545800 0.25000000 1
Bi Bi16 1 0.38454200 0.00000000 0.25000000 1
Bi Bi17 1 0.00000000 0.38454200 0.25000000 1
|
# generated using pymatgen
data_La5CuBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82389197
_cell_length_b 9.82389197
_cell_length_c 6.71670500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5CuBi3
_chemical_formula_sum 'La10 Cu2 Bi6'
_cell_volume 561.37628492
_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 1 0.66666667 0.33333333 0.00000000 1.0
La La1 1 0.33333333 0.66666667 0.00000000 1.0
La La2 1 0.33333333 0.66666667 0.50000000 1.0
La La3 1 0.66666667 0.33333333 0.50000000 1.0
La La4 1 0.74063600 0.74063600 0.75000000 1.0
La La5 1 0.25936400 0.00000000 0.75000000 1.0
La La6 1 0.00000000 0.25936400 0.75000000 1.0
La La7 1 0.25936400 0.25936400 0.25000000 1.0
La La8 1 0.74063600 0.00000000 0.25000000 1.0
La La9 1 0.00000000 0.74063600 0.25000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi12 1 0.38454200 0.38454200 0.75000000 1.0
Bi Bi13 1 0.61545800 0.00000000 0.75000000 1.0
Bi Bi14 1 0.00000000 0.61545800 0.75000000 1.0
Bi Bi15 1 0.61545800 0.61545800 0.25000000 1.0
Bi Bi16 1 0.38454200 0.00000000 0.25000000 1.0
Bi Bi17 1 0.00000000 0.38454200 0.25000000 1.0
|
[
[
6.716705000000001,
2.8359133426857257,
4.9119459746058345
],
[
2.171497811335173e-15,
5.6718266853714505,
-2.0788329212710457e-8
],
[
3.3583525000000023,
5.6718266853714505,
-2.0788329212710457e-8
],
[
3.358352500000001,
2.8359133426857257,
4.9119459746058345
],
[
1.679176250000001,
2.2066014846370217,
8.549910003458843
],
[
1.6791762500000031,
6.301138543420155,
3.6379640034515823
],
[
1.679176250000004,
8.507740028057176,
-2.3639820992754146
],
[
5.0375287500000026,
6.301138543420155,
-3.6379640496413383
],
[
5.037528750000001,
2.2066014846370225,
1.2739819503659224
],
[
5.037528750000003,
8.507740028057174,
2.3639820369104267
],
[
0,
0,
0
],
[
3.3583525,
0,
2.0563978197667558e-16
],
[
1.679176250000002,
5.236156662188014,
-3.023096471227646
],
[
1.6791762500000014,
3.271583365869164,
1.8888495209728908
],
[
1.6791762500000034,
8.507740028057174,
1.1342468878897656
],
[
5.037528750000001,
3.271583365869163,
7.935042425045151
],
[
5.037528750000002,
5.236156662188014,
3.0230964328446137
],
[
5.037528750000003,
8.507740028057176,
-1.1342469502547543
]
] |
[
[
6.716705,
0,
4.1127956395335116e-16
],
[
3.2572467170027593e-15,
8.507740028057176,
-4.911946016182495
],
[
0,
0,
9.82389197
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
29,
29,
83,
83,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.750011
| 0
| 0.015238
| 193
| 193
|
[
"Bi",
"Cu",
"La"
] |
mp-12088
|
mp-12088
|
Dy(SiOs)2
|
# generated using pymatgen
data_Dy(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66311819
_cell_length_b 5.66311819
_cell_length_c 5.66311819
_cell_angle_alpha 136.67777174
_cell_angle_beta 136.67777174
_cell_angle_gamma 62.93421191
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(SiOs)2
_chemical_formula_sum 'Dy1 Si2 Os2'
_cell_volume 84.42504145
_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 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62822200 0.62822200 0.00000000 1
Si Si2 1 0.37177800 0.37177800 0.00000000 1
Os Os3 1 0.75000000 0.25000000 0.50000000 1
Os Os4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Dy(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18069600
_cell_length_b 4.18069600
_cell_length_c 9.66060000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(SiOs)2
_chemical_formula_sum 'Dy2 Si4 Os4'
_cell_volume 168.85008309
_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
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.87177800 1.0
Si Si3 1 0.00000000 0.00000000 0.62822200 1.0
Si Si4 1 0.00000000 0.00000000 0.37177800 1.0
Si Si5 1 0.50000000 0.50000000 0.12822200 1.0
Os Os6 1 0.50000000 0.00000000 0.75000000 1.0
Os Os7 1 0.00000000 0.50000000 0.75000000 1.0
Os Os8 1 0.00000000 0.50000000 0.25000000 1.0
Os Os9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.0559087013525845,
2.410379057210036,
-0.48662411827440194
],
[
1.216674400405368,
1.426447824386018,
3.063418048075362
],
[
2.760880297884483,
0.9592067203990136,
1.288396964914362
],
[
0.5117028038734692,
2.877620161197042,
1.288396964886599
]
] |
[
[
3.88546904488999,
0,
-1.5431621300717566
],
[
-0.6128859431320378,
3.836826881596056,
-1.5431621301272822
],
[
0,
0,
5.66311819
]
] |
[
66,
14,
14,
76,
76
] |
[
1,
1,
1
] | -0.724036
| 0
| 0
| 139
| 139
|
[
"Dy",
"Os",
"Si"
] |
mp-24091
|
mp-24091
|
GaH4NF4
|
# generated using pymatgen
data_GaH4NF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52432500
_cell_length_b 7.52432500
_cell_length_c 7.52432500
_cell_angle_alpha 138.19657076
_cell_angle_beta 138.19657076
_cell_angle_gamma 60.60207441
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaH4NF4
_chemical_formula_sum 'Ga2 H8 N2 F8'
_cell_volume 187.25552969
_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
Ga Ga0 1 0.50000000 0.50000000 0.00000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
H H2 1 0.81314500 0.09375900 0.50000000 1
H H3 1 0.18685500 0.90624100 0.50000000 1
H H4 1 0.40624100 0.68685500 0.50000000 1
H H5 1 0.68685500 0.18685500 0.28061300 1
H H6 1 0.90624100 0.40624100 0.71938700 1
H H7 1 0.09375900 0.59375900 0.28061300 1
H H8 1 0.31314500 0.81314500 0.71938700 1
H H9 1 0.59375900 0.31314500 0.50000000 1
N N10 1 0.75000000 0.25000000 0.50000000 1
N N11 1 0.25000000 0.75000000 0.50000000 1
F F12 1 0.19039000 0.69039000 0.88078100 1
F F13 1 0.85641400 0.85641400 0.00000000 1
F F14 1 0.35641400 0.35641400 0.00000000 1
F F15 1 0.14358600 0.14358600 0.00000000 1
F F16 1 0.30961000 0.19039000 0.50000000 1
F F17 1 0.69039000 0.80961000 0.50000000 1
F F18 1 0.80961000 0.30961000 0.11921900 1
F F19 1 0.64358600 0.64358600 0.00000000 1
|
# generated using pymatgen
data_GaH4NF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36884600
_cell_length_b 5.36884600
_cell_length_c 12.99280001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaH4NF4
_chemical_formula_sum 'Ga4 H16 N4 F16'
_cell_volume 374.51105998
_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
Ga Ga0 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga1 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1.0
H H4 1 0.60969300 0.89030700 0.29654800 1.0
H H5 1 0.89030700 0.60969300 0.20345200 1.0
H H6 1 0.10969300 0.39030700 0.20345200 1.0
H H7 1 0.39030700 0.89030700 0.20345200 1.0
H H8 1 0.60969300 0.10969300 0.20345200 1.0
H H9 1 0.89030700 0.39030700 0.29654800 1.0
H H10 1 0.10969300 0.60969300 0.29654800 1.0
H H11 1 0.39030700 0.10969300 0.29654800 1.0
H H12 1 0.10969300 0.39030700 0.79654800 1.0
H H13 1 0.39030700 0.10969300 0.70345200 1.0
H H14 1 0.60969300 0.89030700 0.70345200 1.0
H H15 1 0.89030700 0.39030700 0.70345200 1.0
H H16 1 0.10969300 0.60969300 0.70345200 1.0
H H17 1 0.39030700 0.89030700 0.79654800 1.0
H H18 1 0.60969300 0.10969300 0.79654800 1.0
H H19 1 0.89030700 0.60969300 0.79654800 1.0
N N20 1 0.50000000 0.00000000 0.25000000 1.0
N N21 1 0.00000000 0.50000000 0.25000000 1.0
N N22 1 0.00000000 0.50000000 0.75000000 1.0
N N23 1 0.50000000 0.00000000 0.75000000 1.0
F F24 1 0.69039050 0.19039050 0.00000000 1.0
F F25 1 0.50000000 0.50000000 0.14358600 1.0
F F26 1 0.00000000 0.00000000 0.14358600 1.0
F F27 1 0.00000000 0.00000000 0.35641400 1.0
F F28 1 0.30960950 0.19039050 0.50000000 1.0
F F29 1 0.69039050 0.80960950 0.50000000 1.0
F F30 1 0.80960950 0.30960950 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.35641400 1.0
F F32 1 0.19039050 0.69039050 0.50000000 1.0
F F33 1 0.00000000 0.00000000 0.64358600 1.0
F F34 1 0.50000000 0.50000000 0.64358600 1.0
F F35 1 0.50000000 0.50000000 0.85641400 1.0
F F36 1 0.80960950 0.69039050 0.00000000 1.0
F F37 1 0.19039050 0.30960950 0.00000000 1.0
F F38 1 0.30960950 0.80960950 0.00000000 1.0
F F39 1 0.00000000 0.00000000 0.85641400 1.0
|
[
[
2.142024311261579,
2.480956694144465,
-1.9154214764262085
],
[
0,
0,
0
],
[
3.849299725763457,
1.5537983679757372,
0.9043578851702717
],
[
0.4347488967597013,
3.408115020313192,
2.789124161977312
],
[
1.3746091878605666,
4.496689350916348,
1.9486908499228313
],
[
3.147786947272733,
2.015737618685271,
2.368913114938441
],
[
4.408607794278147,
0.9271533642553398,
2.368901897179084
],
[
-0.12455917175498886,
4.03476002403359,
1.324580149968499
],
[
1.1362616752504249,
2.9461757696036583,
1.324568932209143
],
[
2.909439434662592,
0.46522403737258206,
1.7447911972247518
],
[
3.5787834754942316,
1.2404783470722323,
1.846741023628137
],
[
0.705265147028926,
3.721435041216697,
1.8467410235194461
],
[
0.7284320320051728,
1.536253042234747,
6.566608652870413
],
[
3.668919217009547,
4.2494520925180765,
2.082762004475852
],
[
1.5268949057479686,
1.7684953983736107,
3.9981834809020587
],
[
0.61512940551361,
0.7124612957708543,
1.610720042671733
],
[
0.9606372854175311,
4.017214698292601,
5.380546975099914
],
[
3.3234113371056266,
0.9446986899963283,
-1.6870649279523304
],
[
3.5556165905179853,
3.4256603460541823,
-2.87312660572283
],
[
2.7571537167751887,
3.193417989915319,
-0.304701433754476
]
] |
[
[
5.015542639726885,
0,
-1.915421476317518
],
[
-0.7314940172037272,
4.96191338828893,
-1.9154214765348991
],
[
0,
0,
7.524325
]
] |
[
31,
31,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.803681
| 5.1717
| 0.008218
| 140
| 140
|
[
"F",
"Ga",
"H",
"N"
] |
mp-1101390
|
mp-1101390
|
SmHO2
|
# generated using pymatgen
data_SmHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69235000
_cell_length_b 5.11768000
_cell_length_c 11.36177800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmHO2
_chemical_formula_sum 'Sm4 H4 O8'
_cell_volume 214.69517646
_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 1 0.25000000 0.08562400 0.85408000 1
Sm Sm1 1 0.25000000 0.41437600 0.35408000 1
Sm Sm2 1 0.75000000 0.58562400 0.64592000 1
Sm Sm3 1 0.75000000 0.91437600 0.14592000 1
H H4 1 0.25000000 0.12667900 0.59060200 1
H H5 1 0.25000000 0.37332100 0.09060200 1
H H6 1 0.75000000 0.62667900 0.90939800 1
H H7 1 0.75000000 0.87332100 0.40939800 1
O O8 1 0.25000000 0.18910800 0.06388700 1
O O9 1 0.75000000 0.17434700 0.30816900 1
O O10 1 0.75000000 0.32565300 0.80816900 1
O O11 1 0.25000000 0.31089200 0.56388700 1
O O12 1 0.75000000 0.68910800 0.43611300 1
O O13 1 0.25000000 0.67434700 0.19183100 1
O O14 1 0.25000000 0.82565300 0.69183100 1
O O15 1 0.75000000 0.81089200 0.93611300 1
|
# generated using pymatgen
data_SmHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69235000
_cell_length_b 5.11768000
_cell_length_c 11.36177800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmHO2
_chemical_formula_sum 'Sm4 H4 O8'
_cell_volume 214.69517646
_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 1 0.25000000 0.08562400 0.85408000 1.0
Sm Sm1 1 0.25000000 0.41437600 0.35408000 1.0
Sm Sm2 1 0.75000000 0.58562400 0.64592000 1.0
Sm Sm3 1 0.75000000 0.91437600 0.14592000 1.0
H H4 1 0.25000000 0.12667900 0.59060200 1.0
H H5 1 0.25000000 0.37332100 0.09060200 1.0
H H6 1 0.75000000 0.62667900 0.90939800 1.0
H H7 1 0.75000000 0.87332100 0.40939800 1.0
O O8 1 0.25000000 0.18910800 0.06388700 1.0
O O9 1 0.75000000 0.17434700 0.30816900 1.0
O O10 1 0.75000000 0.32565300 0.80816900 1.0
O O11 1 0.25000000 0.31089200 0.56388700 1.0
O O12 1 0.75000000 0.68910800 0.43611300 1.0
O O13 1 0.25000000 0.67434700 0.19183100 1.0
O O14 1 0.25000000 0.82565300 0.69183100 1.0
O O15 1 0.75000000 0.81089200 0.93611300 1.0
|
[
[
0.9230875,
0.43819623232000005,
9.703867354239998
],
[
0.9230874999999998,
2.1206437676800003,
4.02297835424
],
[
2.7692625,
2.99703623232,
7.338799645760001
],
[
2.7692624999999995,
4.67948376768,
1.6579106457600004
],
[
0.9230875,
0.64830258472,
6.7102888103559994
],
[
0.9230874999999998,
1.91053741528,
1.029399810356
],
[
2.7692625,
3.20714258472,
10.332378189644
],
[
2.7692624999999995,
4.46937741528,
4.651489189644
],
[
0.9230874999999998,
0.96779422944,
0.7258699110860001
],
[
2.7692625,
0.89225215496,
3.5013477644820004
],
[
2.7692625,
1.6665878450400002,
9.182236764481999
],
[
0.9230874999999998,
1.59104577056,
6.406758911086
],
[
2.7692625,
3.5266342294400004,
4.955019088914
],
[
0.9230874999999997,
3.45109215496,
2.179541235518
],
[
0.9230874999999997,
4.22542784504,
7.860430235518
],
[
2.7692624999999995,
4.14988577056,
10.635908088914
]
] |
[
[
3.69235,
0,
2.2609123044158645e-16
],
[
-3.1336752155302135e-16,
5.11768,
3.1336752155302135e-16
],
[
0,
0,
11.361778
]
] |
[
62,
62,
62,
62,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.894042
| 4.4702
| 0.036684
| 62
| 62
|
[
"H",
"O",
"Sm"
] |
mp-1281144
|
mp-1281144
|
BaYMnCoO5
|
# generated using pymatgen
data_BaYMnCoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59491765
_cell_length_b 5.60105620
_cell_length_c 8.70795592
_cell_angle_alpha 70.74373217
_cell_angle_beta 70.97979133
_cell_angle_gamma 88.74059765
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYMnCoO5
_chemical_formula_sum 'Ba2 Y2 Mn2 Co2 O10'
_cell_volume 242.43283954
_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 1 0.00774200 0.00608100 0.98935300 1
Ba Ba1 1 0.50363200 0.50047000 0.99015200 1
Y Y2 1 0.24969800 0.24946100 0.50207700 1
Y Y3 1 0.74903900 0.74894700 0.50141300 1
Mn Mn4 1 0.36337800 0.86279500 0.27376600 1
Mn Mn5 1 0.87259500 0.37415400 0.25319400 1
Co Co6 1 0.13137600 0.63195000 0.73683900 1
Co Co7 1 0.63300500 0.12245200 0.74424800 1
O O8 1 0.49735300 0.99869100 0.00287400 1
O O9 1 0.00190600 0.50863900 0.98969000 1
O O10 1 0.41473900 0.91626300 0.68523900 1
O O11 1 0.89927700 0.40012400 0.68571100 1
O O12 1 0.92387400 0.89423900 0.68263100 1
O O13 1 0.39106600 0.42413900 0.68596400 1
O O14 1 0.58177400 0.08155000 0.31543100 1
O O15 1 0.10241600 0.60261200 0.31600600 1
O O16 1 0.09621600 0.08278500 0.32110200 1
O O17 1 0.58091000 0.59464700 0.32430700 1
|
# generated using pymatgen
data_BaYMnCoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82926598
_cell_length_b 8.00327822
_cell_length_c 15.47621423
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYMnCoO5
_chemical_formula_sum 'Ba8 Y8 Mn8 Co8 O40'
_cell_volume 969.73639424
_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
Ba Ba0 1 0.25000000 0.75000000 0.98664700 1.0
Ba Ba1 1 0.75000000 0.75000000 0.98664700 1.0
Ba Ba2 1 0.25000000 0.25000000 0.48664700 1.0
Ba Ba3 1 0.75000000 0.25000000 0.48664700 1.0
Ba Ba4 1 0.75000000 0.75000000 0.48664700 1.0
Ba Ba5 1 0.25000000 0.75000000 0.48664700 1.0
Ba Ba6 1 0.75000000 0.25000000 0.98664700 1.0
Ba Ba7 1 0.25000000 0.25000000 0.98664700 1.0
Y Y8 1 0.25000000 0.75000000 0.74300900 1.0
Y Y9 1 0.75000000 0.75000000 0.74300900 1.0
Y Y10 1 0.25000000 0.25000000 0.24300900 1.0
Y Y11 1 0.75000000 0.25000000 0.24300900 1.0
Y Y12 1 0.75000000 0.75000000 0.24300900 1.0
Y Y13 1 0.25000000 0.75000000 0.24300900 1.0
Y Y14 1 0.75000000 0.25000000 0.74300900 1.0
Y Y15 1 0.25000000 0.25000000 0.74300900 1.0
Mn Mn16 1 0.50000000 0.50000000 0.62885350 1.0
Mn Mn17 1 0.50000000 0.00000000 0.61856750 1.0
Mn Mn18 1 0.50000000 0.00000000 0.12885350 1.0
Mn Mn19 1 0.50000000 0.50000000 0.11856750 1.0
Mn Mn20 1 0.00000000 0.50000000 0.12885350 1.0
Mn Mn21 1 0.00000000 0.00000000 0.11856750 1.0
Mn Mn22 1 0.00000000 0.00000000 0.62885350 1.0
Mn Mn23 1 0.00000000 0.50000000 0.61856750 1.0
Co Co24 1 0.50000000 0.50000000 0.86039000 1.0
Co Co25 1 0.50000000 0.00000000 0.86409450 1.0
Co Co26 1 0.50000000 0.00000000 0.36039000 1.0
Co Co27 1 0.50000000 0.50000000 0.36409450 1.0
Co Co28 1 0.00000000 0.50000000 0.36039000 1.0
Co Co29 1 0.00000000 0.00000000 0.36409450 1.0
Co Co30 1 0.00000000 0.00000000 0.86039000 1.0
Co Co31 1 0.00000000 0.50000000 0.86409450 1.0
O O32 1 0.50000000 0.50000000 0.49340750 1.0
O O33 1 0.49766583 0.49857467 0.98681550 1.0
O O34 1 0.50000000 0.75372700 0.83459000 1.0
O O35 1 0.00000000 0.74627300 0.83459000 1.0
O O36 1 0.76118150 0.00000000 0.83328600 1.0
O O37 1 0.73881850 0.50000000 0.83328600 1.0
O O38 1 0.50000000 0.73498400 0.64968600 1.0
O O39 1 0.00000000 0.76501600 0.64968600 1.0
O O40 1 0.25307950 0.50000000 0.65252150 1.0
O O41 1 0.24692050 0.00000000 0.65252150 1.0
O O42 1 0.50000000 0.00000000 0.99340750 1.0
O O43 1 0.49766583 0.99857467 0.48681550 1.0
O O44 1 0.50000000 0.25372700 0.33459000 1.0
O O45 1 0.00000000 0.24627300 0.33459000 1.0
O O46 1 0.76118150 0.50000000 0.33328600 1.0
O O47 1 0.73881850 0.00000000 0.33328600 1.0
O O48 1 0.50000000 0.23498400 0.14968600 1.0
O O49 1 0.00000000 0.26501600 0.14968600 1.0
O O50 1 0.25307950 0.00000000 0.15252150 1.0
O O51 1 0.24692050 0.50000000 0.15252150 1.0
O O52 1 0.00000000 0.50000000 0.99340750 1.0
O O53 1 0.99766583 0.49857467 0.48681550 1.0
O O54 1 0.00000000 0.75372700 0.33459000 1.0
O O55 1 0.50000000 0.74627300 0.33459000 1.0
O O56 1 0.26118150 0.00000000 0.33328600 1.0
O O57 1 0.23881850 0.50000000 0.33328600 1.0
O O58 1 0.00000000 0.73498400 0.14968600 1.0
O O59 1 0.50000000 0.76501600 0.14968600 1.0
O O60 1 0.75307950 0.50000000 0.15252150 1.0
O O61 1 0.74692050 0.00000000 0.15252150 1.0
O O62 1 0.00000000 0.00000000 0.49340750 1.0
O O63 1 0.99766583 0.99857467 0.98681550 1.0
O O64 1 0.00000000 0.25372700 0.83459000 1.0
O O65 1 0.50000000 0.24627300 0.83459000 1.0
O O66 1 0.26118150 0.50000000 0.83328600 1.0
O O67 1 0.23881850 0.00000000 0.83328600 1.0
O O68 1 0.00000000 0.23498400 0.64968600 1.0
O O69 1 0.50000000 0.26501600 0.64968600 1.0
O O70 1 0.75307950 0.00000000 0.65252150 1.0
O O71 1 0.74692050 0.50000000 0.65252150 1.0
|
[
[
0.03788190505634272,
0.024053010880440113,
0.07058995368703287
],
[
2.313074891453855,
2.6833277652774705,
-1.69678843928054
],
[
1.1497187489942662,
1.3088609700779603,
3.4366525427414816
],
[
3.4458347405794987,
3.948992351382674,
1.682308329536869
],
[
1.3157748444872264,
4.54846860744558,
4.129627569628375
],
[
4.370744450651248,
1.9630754731970765,
4.28101573485295
],
[
0.24851493484944298,
3.3251259419302714,
0.935164230443354
],
[
3.2682424025511807,
0.7022046321425088,
0.8700601043278646
],
[
1.9314550057384037,
5.259607516078064,
6.002914308802081
],
[
-0.3471153276143884,
2.6427284321947844,
-0.7993803340868175
],
[
1.919743029431754,
2.099228368338526,
1.295917967922968
],
[
4.126892765894063,
4.81568565298242,
-0.46787835741355127
],
[
4.607245025532566,
2.228986091511325,
0.38224097570577925
],
[
1.4440407909696342,
4.687845427829874,
0.46393490883729316
],
[
2.661562476707322,
3.1766146666912496,
3.845342823805278
],
[
0.4861854255707927,
0.4287083073745058,
5.601522425016096
],
[
0.08670270948972565,
3.1402348828234623,
4.6598619544569
],
[
3.0286711031299833,
0.4269383092019636,
4.691145946001311
]
] |
[
[
5.313016277336644,
0,
-1.7535568274331446
],
[
-0.7121040216376706,
5.267851703994816,
-1.7647880446798192
],
[
0,
0,
8.661971715697247
]
] |
[
56,
56,
39,
39,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.593722
| 0.9489
| 0.040105
| 42
| 42
|
[
"Ba",
"Co",
"Mn",
"O",
"Y"
] |
mp-977566
|
mp-977566
|
MgScPd2
|
# generated using pymatgen
data_MgScPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61021176
_cell_length_b 4.61021176
_cell_length_c 4.61021176
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgScPd2
_chemical_formula_sum 'Mg1 Sc1 Pd2'
_cell_volume 69.28634078
_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 1 0.50000000 0.50000000 0.50000000 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_MgScPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51982400
_cell_length_b 6.51982400
_cell_length_c 6.51982400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgScPd2
_chemical_formula_sum 'Mg4 Sc4 Pd8'
_cell_volume 277.14536266
_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
Mg Mg0 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.661707000657178,
1.8821110696963983,
4.61021176
],
[
0,
0,
0
],
[
3.992560500985767,
2.8231666045445967,
6.915317640000001
],
[
1.330853500328589,
0.9410555348481987,
2.30510588
]
] |
[
[
3.9925605009857676,
0,
2.3051058800000006
],
[
1.3308535003285884,
3.764222139392795,
2.3051058800000006
],
[
0,
0,
4.61021176
]
] |
[
12,
21,
46,
46
] |
[
1,
1,
1
] | -0.839338
| 0
| 0
| 225
| 225
|
[
"Mg",
"Sc",
"Pd"
] |
mp-6692
|
mp-6692
|
Ba2PrSbO6
|
# generated using pymatgen
data_Ba2PrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13191453
_cell_length_b 6.13191453
_cell_length_c 6.13191463
_cell_angle_alpha 60.39350927
_cell_angle_beta 60.39350927
_cell_angle_gamma 60.39350642
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrSbO6
_chemical_formula_sum 'Ba2 Pr1 Sb1 O6'
_cell_volume 164.48305222
_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 0.25131400 0.25131400 0.25131400 1
Ba Ba1 1 0.74868600 0.74868600 0.74868600 1
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.31328500 0.72813900 0.22519400 1
O O5 1 0.72813900 0.22519400 0.31328500 1
O O6 1 0.22519400 0.31328500 0.72813900 1
O O7 1 0.68671500 0.27186100 0.77480600 1
O O8 1 0.77480600 0.68671500 0.27186100 1
O O9 1 0.27186100 0.77480600 0.68671500 1
|
# generated using pymatgen
data_Ba2PrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16835015
_cell_length_b 6.16835015
_cell_length_c 14.97523800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrSbO6
_chemical_formula_sum 'Ba6 Pr3 Sb3 O18'
_cell_volume 493.44914732
_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
Ba Ba0 1 0.33333333 0.66666667 0.91798067 1.0
Ba Ba1 1 0.33333333 0.66666667 0.41535267 1.0
Ba Ba2 1 0.00000000 0.00000000 0.25131400 1.0
Ba Ba3 1 0.00000000 0.00000000 0.74868600 1.0
Ba Ba4 1 0.66666667 0.33333333 0.58464733 1.0
Ba Ba5 1 0.66666667 0.33333333 0.08201933 1.0
Pr Pr6 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr7 1 0.66666667 0.33333333 0.33333333 1.0
Pr Pr8 1 0.33333333 0.66666667 0.66666667 1.0
Sb Sb9 1 0.33333333 0.66666667 0.16666667 1.0
Sb Sb10 1 1.00000000 0.00000000 0.50000000 1.0
Sb Sb11 1 0.66666667 0.33333333 0.83333333 1.0
O O12 1 0.22441233 0.86367867 0.08887267 1.0
O O13 1 0.63926633 0.77558767 0.08887267 1.0
O O14 1 0.13632133 0.36073367 0.08887267 1.0
O O15 1 0.44225433 0.46965467 0.24446067 1.0
O O16 1 0.53034533 0.97259967 0.24446067 1.0
O O17 1 0.02740033 0.55774567 0.24446067 1.0
O O18 1 0.89107900 0.19701200 0.42220600 1.0
O O19 1 0.30593300 0.10892100 0.42220600 1.0
O O20 1 0.80298800 0.69406700 0.42220600 1.0
O O21 1 0.10892100 0.80298800 0.57779400 1.0
O O22 1 0.19701200 0.30593300 0.57779400 1.0
O O23 1 0.69406700 0.89107900 0.57779400 1.0
O O24 1 0.55774567 0.53034533 0.75553933 1.0
O O25 1 0.97259967 0.44225433 0.75553933 1.0
O O26 1 0.46965467 0.02740033 0.75553933 1.0
O O27 1 0.77558767 0.13632133 0.91112733 1.0
O O28 1 0.86367867 0.63926633 0.91112733 1.0
O O29 1 0.36073367 0.22441233 0.91112733 1.0
|
[
[
5.311370649248045,
3.766947554699185,
9.12703726642344
],
[
1.782886020768551,
1.2644642183260695,
3.0637039340577235
],
[
0,
0,
0
],
[
3.547128335008298,
2.515705886512627,
6.095370600240581
],
[
2.6600107849385575,
3.4551459357130376,
7.654967116124555
],
[
4.610015186141093,
1.3678446360264187,
7.381664670163353
],
[
5.027030844107055,
3.8983680302106047,
6.09457957728453
],
[
4.434245885078037,
1.5762658373122163,
4.535774084356607
],
[
2.06722582590954,
1.1330437428146491,
6.096161623196633
],
[
2.484241483875502,
3.663567136998836,
4.809076530317809
]
] |
[
[
5.331325440304032,
0,
3.029413285240581
],
[
1.7629312297125634,
5.031411773025254,
3.029413285240581
],
[
0,
0,
6.13191463
]
] |
[
56,
56,
59,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.995915
| 3.713
| 0
| 148
| 148
|
[
"Ba",
"O",
"Pr",
"Sb"
] |
mp-545974
|
mp-545974
|
AlPO4
|
# generated using pymatgen
data_AlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33597397
_cell_length_b 5.33597397
_cell_length_c 8.71484300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999959
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPO4
_chemical_formula_sum 'Al2 P2 O8'
_cell_volume 214.89069243
_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
Al Al0 1 0.66666700 0.33333300 0.56205800 1
Al Al1 1 0.33333300 0.66666700 0.06205800 1
P P2 1 0.33333300 0.66666700 0.43696900 1
P P3 1 0.66666700 0.33333300 0.93696900 1
O O4 1 0.51067000 0.02134000 0.99541300 1
O O5 1 0.48933000 0.51067000 0.49541300 1
O O6 1 0.48933000 0.97866000 0.49541300 1
O O7 1 0.66666700 0.33333300 0.76153200 1
O O8 1 0.33333300 0.66666700 0.26153200 1
O O9 1 0.97866000 0.48933000 0.99541300 1
O O10 1 0.51067000 0.48933000 0.99541300 1
O O11 1 0.02134000 0.51067000 0.49541300 1
|
# generated using pymatgen
data_AlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33597397
_cell_length_b 5.33597397
_cell_length_c 8.71484300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPO4
_chemical_formula_sum 'Al2 P2 O8'
_cell_volume 214.89069178
_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
Al Al0 1 0.66666667 0.33333333 0.56205800 1.0
Al Al1 1 0.33333333 0.66666667 0.06205800 1.0
P P2 1 0.33333333 0.66666667 0.43696900 1.0
P P3 1 0.66666667 0.33333333 0.93696900 1.0
O O4 1 0.51067000 0.02134000 0.99541300 1.0
O O5 1 0.48933000 0.51067000 0.49541300 1.0
O O6 1 0.48933000 0.97866000 0.49541300 1.0
O O7 1 0.66666667 0.33333333 0.76153200 1.0
O O8 1 0.33333333 0.66666667 0.26153200 1.0
O O9 1 0.97866000 0.48933000 0.99541300 1.0
O O10 1 0.51067000 0.48933000 0.99541300 1.0
O O11 1 0.02134000 0.51067000 0.49541300 1.0
|
[
[
-3.4550044318359285e-16,
3.0807260016044316,
3.8165957731060014
],
[
2.6679870015339096,
1.5403630008022156,
8.174017273106001
],
[
2.6679870015339096,
1.5403630008022156,
4.906726769133002
],
[
-3.4550044318359285e-16,
3.0807260016044316,
0.5493052691329993
],
[
1.2485912368478544,
2.359851520859002,
0.03997498484100194
],
[
2.667987001533909,
0.09861403931135786,
4.397396484841001
],
[
1.4193957646860553,
2.2612374815476444,
4.397396484841001
],
[
-3.4550044318359285e-16,
3.0807260016044316,
2.0782111805240007
],
[
2.6679870015339096,
1.5403630008022156,
6.435632680524002
],
[
-1.2485912368478547,
2.3598515208590025,
0.039974984840999296
],
[
-4.3770643116003497e-16,
4.52247496309529,
0.03997498484100016
],
[
3.916578238381764,
2.2612374815476444,
4.397396484841002
]
] |
[
[
5.335974003067819,
0,
1.5115584135609565e-15
],
[
-2.66798700153391,
4.621089002406647,
3.2673417213470477e-16
],
[
0,
0,
8.714843
]
] |
[
13,
13,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.110136
| 5.3246
| 0.010665
| 186
| 186
|
[
"Al",
"P",
"O"
] |
mp-11296
|
mp-11296
|
ErCd2
|
# generated using pymatgen
data_ErCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96043772
_cell_length_b 4.96043772
_cell_length_c 3.42458000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999628
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCd2
_chemical_formula_sum 'Er1 Cd2'
_cell_volume 72.97564913
_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
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.33333300 0.66666700 0.50000000 1
Cd Cd2 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_ErCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96043772
_cell_length_b 4.96043772
_cell_length_c 3.42458000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCd2
_chemical_formula_sum 'Er1 Cd2'
_cell_volume 72.97564636
_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
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.33333333 0.66666667 0.50000000 1.0
Cd Cd2 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.7122900000000012,
2.8639101602945702,
-1.859429376575468e-7
],
[
1.7122900000000005,
1.4319550801472851,
2.4802187670285316
]
] |
[
[
3.42458,
0,
2.0969504677120217e-16
],
[
1.644701519436398e-15,
4.295865240441855,
-2.480219138914406
],
[
0,
0,
4.96043772
]
] |
[
68,
48,
48
] |
[
1,
1,
1
] | -0.293372
| 0
| 0
| 191
| 191
|
[
"Cd",
"Er"
] |
mp-9909
|
mp-9909
|
Ba5Sb3
|
# generated using pymatgen
data_Ba5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.13541983
_cell_length_b 10.13541983
_cell_length_c 7.91081100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999888
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba5Sb3
_chemical_formula_sum 'Ba10 Sb6'
_cell_volume 703.77709907
_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 1 0.00000000 0.25578700 0.75000000 1
Ba Ba1 1 0.00000000 0.74421300 0.25000000 1
Ba Ba2 1 0.25578700 0.25578700 0.25000000 1
Ba Ba3 1 0.25578700 0.00000000 0.75000000 1
Ba Ba4 1 0.74421300 0.74421300 0.75000000 1
Ba Ba5 1 0.74421300 0.00000000 0.25000000 1
Ba Ba6 1 0.33333300 0.66666700 0.50000000 1
Ba Ba7 1 0.66666700 0.33333300 0.00000000 1
Ba Ba8 1 0.66666700 0.33333300 0.50000000 1
Ba Ba9 1 0.33333300 0.66666700 0.00000000 1
Sb Sb10 1 0.60888200 0.00000000 0.75000000 1
Sb Sb11 1 0.60888200 0.60888200 0.25000000 1
Sb Sb12 1 0.00000000 0.39111800 0.25000000 1
Sb Sb13 1 0.00000000 0.60888200 0.75000000 1
Sb Sb14 1 0.39111800 0.39111800 0.75000000 1
Sb Sb15 1 0.39111800 0.00000000 0.25000000 1
|
# generated using pymatgen
data_Ba5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.13541983
_cell_length_b 10.13541983
_cell_length_c 7.91081100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba5Sb3
_chemical_formula_sum 'Ba10 Sb6'
_cell_volume 703.77709133
_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 1 0.00000000 0.25578700 0.75000000 1.0
Ba Ba1 1 0.00000000 0.74421300 0.25000000 1.0
Ba Ba2 1 0.25578700 0.25578700 0.25000000 1.0
Ba Ba3 1 0.25578700 0.00000000 0.75000000 1.0
Ba Ba4 1 0.74421300 0.74421300 0.75000000 1.0
Ba Ba5 1 0.74421300 0.00000000 0.25000000 1.0
Ba Ba6 1 0.33333333 0.66666667 0.50000000 1.0
Ba Ba7 1 0.66666667 0.33333333 0.00000000 1.0
Ba Ba8 1 0.66666667 0.33333333 0.50000000 1.0
Ba Ba9 1 0.33333333 0.66666667 0.00000000 1.0
Sb Sb10 1 0.60888200 0.00000000 0.75000000 1.0
Sb Sb11 1 0.60888200 0.60888200 0.25000000 1.0
Sb Sb12 1 0.00000000 0.39111800 0.25000000 1.0
Sb Sb13 1 0.00000000 0.60888200 0.75000000 1.0
Sb Sb14 1 0.39111800 0.39111800 0.75000000 1.0
Sb Sb15 1 0.39111800 0.00000000 0.25000000 1.0
|
[
[
1.9777027500000008,
2.667334585230113e-16,
2.5925086320562096
],
[
5.93310825,
7.367671403703459e-16,
7.54291119794379
],
[
5.933108250000003,
6.532352789632672,
-3.7714557266642825
],
[
1.9777027500000033,
6.532352789632672,
3.7714554712795074
],
[
1.9777027500000008,
2.245178360229896,
-1.296254359916148
],
[
5.933108250000001,
2.245178360229896,
1.296254272140062
],
[
3.955405500000002,
5.851687433241713,
-1.1438695461450968e-7
],
[
7.910811000000001,
2.9258437166208555,
5.067709857806524
],
[
3.9554055000000012,
2.9258437166208555,
5.067709857806524
],
[
7.9108110000000025,
5.851687433241713,
-1.1438695461450968e-7
],
[
1.9777027500000022,
3.4330504282719465,
1.9820724994267753
],
[
5.933108250000001,
3.433050428271948,
8.153347196356835
],
[
5.93310825,
4.769090585760122e-16,
3.96414513306994
],
[
1.9777027500000008,
5.481723724587572e-16,
6.17127469693006
],
[
1.9777027500000028,
5.34448072159062,
-3.085637452937265
],
[
5.933108250000002,
5.34448072159062,
3.0856372439927946
]
] |
[
[
7.910811,
0,
4.843974684904836e-16
],
[
3.3605381014220105e-15,
8.777531149862568,
-5.067710086580432
],
[
0,
0,
10.13541983
]
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -1.068961
| 0
| 0
| 193
| 193
|
[
"Ba",
"Sb"
] |
mp-1112463
|
mp-1112463
|
K2InAgF6
|
# generated using pymatgen
data_K2InAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38432995
_cell_length_b 6.38432995
_cell_length_c 6.38432995
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2InAgF6
_chemical_formula_sum 'K2 In1 Ag1 F6'
_cell_volume 184.00557153
_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 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.23280700 0.23280700 0.76719300 1
F F5 1 0.23280700 0.76719300 0.76719300 1
F F6 1 0.76719300 0.76719300 0.23280700 1
F F7 1 0.23280700 0.76719300 0.23280700 1
F F8 1 0.76719300 0.23280700 0.76719300 1
F F9 1 0.76719300 0.23280700 0.23280700 1
|
# generated using pymatgen
data_K2InAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02880600
_cell_length_b 9.02880600
_cell_length_c 9.02880600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2InAgF6
_chemical_formula_sum 'K8 In4 Ag4 F24'
_cell_volume 736.02228659
_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
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
In In8 1 0.00000000 0.00000000 0.00000000 1.0
In In9 1 0.00000000 0.50000000 0.50000000 1.0
In In10 1 0.50000000 0.00000000 0.50000000 1.0
In In11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.73280700 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.76719300 0.00000000 1.0
F F18 1 0.76719300 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73280700 1.0
F F20 1 0.00000000 0.50000000 0.26719300 1.0
F F21 1 0.00000000 0.23280700 0.00000000 1.0
F F22 1 0.73280700 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.26719300 0.50000000 1.0
F F24 1 0.76719300 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23280700 1.0
F F26 1 0.00000000 0.00000000 0.76719300 1.0
F F27 1 0.00000000 0.73280700 0.50000000 1.0
F F28 1 0.23280700 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.76719300 0.50000000 1.0
F F30 1 0.26719300 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23280700 1.0
F F32 1 0.50000000 0.50000000 0.76719300 1.0
F F33 1 0.50000000 0.23280700 0.50000000 1.0
F F34 1 0.23280700 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.26719300 0.00000000 1.0
F F36 1 0.26719300 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73280700 1.0
F F38 1 0.50000000 0.00000000 0.26719300 1.0
F F39 1 0.50000000 0.73280700 0.00000000 1.0
|
[
[
5.528991922841834,
3.9095876817671096,
9.576494924999999
],
[
1.8429973076139452,
1.303195893922371,
3.1921649749999994
],
[
0,
0,
0
],
[
3.6859946152278895,
2.6063917878447396,
6.38432995
],
[
1.7162506967747186,
1.213572505905541,
6.384329949999999
],
[
4.670866574454476,
1.21357250590554,
8.090178222330348
],
[
5.6557385336810615,
3.9992110697839385,
6.38432995
],
[
2.7011226560013033,
3.9992110697839385,
8.09017822233035
],
[
4.670866574454477,
1.2135725059055404,
4.67848167766965
],
[
2.7011226560013033,
3.9992110697839385,
4.67848167766965
]
] |
[
[
5.528991922841835,
0,
3.192164974999999
],
[
1.8429973076139434,
5.212783575689479,
3.1921649750000003
],
[
0,
0,
6.384329949999999
]
] |
[
19,
19,
49,
47,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.602704
| 1.6679
| 0.036784
| 225
| 225
|
[
"Ag",
"F",
"In",
"K"
] |
mp-862858
|
mp-862858
|
PaPt3
|
# generated using pymatgen
data_PaPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77003758
_cell_length_b 5.77003758
_cell_length_c 5.08597500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999515
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaPt3
_chemical_formula_sum 'Pa2 Pt6'
_cell_volume 146.64327693
_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
Pa Pa0 1 0.66666700 0.33333300 0.25000000 1
Pa Pa1 1 0.33333300 0.66666700 0.75000000 1
Pt Pt2 1 0.83465200 0.16534800 0.75000000 1
Pt Pt3 1 0.33069600 0.16534800 0.75000000 1
Pt Pt4 1 0.83465200 0.66930400 0.75000000 1
Pt Pt5 1 0.16534800 0.83465200 0.25000000 1
Pt Pt6 1 0.66930400 0.83465200 0.25000000 1
Pt Pt7 1 0.16534800 0.33069600 0.25000000 1
|
# generated using pymatgen
data_PaPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77003758
_cell_length_b 5.77003758
_cell_length_c 5.08597500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaPt3
_chemical_formula_sum 'Pa2 Pt6'
_cell_volume 146.64326993
_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
Pa Pa0 1 0.66666667 0.33333333 0.25000000 1.0
Pa Pa1 1 0.33333333 0.66666667 0.75000000 1.0
Pt Pt2 1 0.83465200 0.16534800 0.75000000 1.0
Pt Pt3 1 0.33069600 0.16534800 0.75000000 1.0
Pt Pt4 1 0.83465200 0.66930400 0.75000000 1.0
Pt Pt5 1 0.16534800 0.83465200 0.25000000 1.0
Pt Pt6 1 0.66930400 0.83465200 0.25000000 1.0
Pt Pt7 1 0.16534800 0.33069600 0.25000000 1.0
|
[
[
3.8144812500000005,
1.6656664564277641,
2.8850186490038903
],
[
1.2714937500000014,
3.3313329128555282,
-2.8199222296280786e-7
],
[
1.2714937500000003,
0.8262438517122523,
1.4310961907264865
],
[
1.2714937500000014,
3.344511665858784,
2.885018506892217
],
[
1.2714937500000003,
0.8262438517122535,
4.338941249392966
],
[
3.814481250000002,
4.170755517571039,
1.4539221762851806
],
[
3.8144812500000005,
1.652487703424507,
-1.3988055028152203e-7
],
[
3.814481250000002,
4.170755517571038,
-1.453922882381299
]
] |
[
[
5.085975,
0,
3.1142615021467303e-16
],
[
1.913135537379572e-15,
4.996999369283292,
-2.885019212988334
],
[
0,
0,
5.77003758
]
] |
[
91,
91,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.025415
| 0
| 0
| 194
| 194
|
[
"Pa",
"Pt"
] |
mp-22332
|
mp-22332
|
TaInS2
|
# generated using pymatgen
data_TaInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32490595
_cell_length_b 3.32490595
_cell_length_c 8.93644500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999895
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaInS2
_chemical_formula_sum 'Ta1 In1 S2'
_cell_volume 85.55672512
_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
Ta Ta0 1 0.66666700 0.33333300 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.00000000 0.00000000 0.67557900 1
S S3 1 0.00000000 0.00000000 0.32442100 1
|
# generated using pymatgen
data_TaInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32490595
_cell_length_b 3.32490595
_cell_length_c 8.93644500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaInS2
_chemical_formula_sum 'Ta1 In1 S2'
_cell_volume 85.55672437
_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
Ta Ta0 1 0.66666667 0.33333333 0.50000000 1.0
In In1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.00000000 0.00000000 0.67557900 1.0
S S3 1 0.00000000 0.00000000 0.32442100 1.0
|
[
[
5.056123298331999e-16,
1.9196353351073419,
4.468222500000001
],
[
0,
0,
0
],
[
0,
0,
2.8991704233449997
],
[
0,
0,
6.037274576655001
]
] |
[
[
3.324906002768732,
0,
9.418692144854755e-16
],
[
-1.6624530013843648,
2.879453002661013,
2.0359177145667453e-16
],
[
0,
0,
8.936445
]
] |
[
73,
49,
16,
16
] |
[
1,
1,
1
] | -1.109364
| 0
| 0
| 187
| 187
|
[
"In",
"S",
"Ta"
] |
mp-1188466
|
mp-1188466
|
Zn2IN
|
# generated using pymatgen
data_Zn2IN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32733400
_cell_length_b 6.43655800
_cell_length_c 8.04813700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2IN
_chemical_formula_sum 'Zn8 I4 N4'
_cell_volume 327.77045782
_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
Zn Zn0 1 0.25000000 0.65099700 0.69575400 1
Zn Zn1 1 0.25000000 0.15099700 0.80424600 1
Zn Zn2 1 0.75000000 0.34900300 0.30424600 1
Zn Zn3 1 0.75000000 0.84900300 0.19575400 1
Zn Zn4 1 0.00000000 0.00000000 0.50000000 1
Zn Zn5 1 0.50000000 0.50000000 0.00000000 1
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1
Zn Zn7 1 0.00000000 0.50000000 0.00000000 1
I I8 1 0.25000000 0.41980100 0.38125800 1
I I9 1 0.25000000 0.91980100 0.11874200 1
I I10 1 0.75000000 0.58019900 0.61874200 1
I I11 1 0.75000000 0.08019900 0.88125800 1
N N12 1 0.25000000 0.44213000 0.87335500 1
N N13 1 0.25000000 0.94213000 0.62664500 1
N N14 1 0.75000000 0.55787000 0.12664500 1
N N15 1 0.75000000 0.05787000 0.37335500 1
|
# generated using pymatgen
data_Zn2IN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32733400
_cell_length_b 6.43655800
_cell_length_c 8.04813700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2IN
_chemical_formula_sum 'Zn8 I4 N4'
_cell_volume 327.77045782
_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
Zn Zn0 1 0.25000000 0.65099700 0.30424600 1.0
Zn Zn1 1 0.25000000 0.15099700 0.19575400 1.0
Zn Zn2 1 0.75000000 0.34900300 0.69575400 1.0
Zn Zn3 1 0.75000000 0.84900300 0.80424600 1.0
Zn Zn4 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn5 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.00000000 0.50000000 0.00000000 1.0
I I8 1 0.25000000 0.41980100 0.61874200 1.0
I I9 1 0.25000000 0.91980100 0.88125800 1.0
I I10 1 0.75000000 0.58019900 0.38125800 1.0
I I11 1 0.75000000 0.08019900 0.11874200 1.0
N N12 1 0.25000000 0.44213000 0.12664500 1.0
N N13 1 0.25000000 0.94213000 0.37335500 1.0
N N14 1 0.75000000 0.55787000 0.87335500 1.0
N N15 1 0.75000000 0.05787000 0.62664500 1.0
|
[
[
1.5818334999999997,
4.1901799483260005,
5.599523510298001
],
[
1.5818335,
0.9719009483259999,
6.472681989702001
],
[
4.7455004999999995,
2.246378051674,
2.4486134897020007
],
[
4.7455004999999995,
5.464657051673999,
1.5754550102980007
],
[
0,
0,
4.0240685
],
[
3.163667,
3.218279,
3.907814870615627e-16
],
[
3.163667,
0,
4.0240685
],
[
-1.9706275380565723e-16,
3.218279,
1.9706275380565723e-16
],
[
1.5818334999999997,
2.702073484958,
3.0684166163460005
],
[
1.5818334999999994,
5.920352484957999,
0.9556518836540006
],
[
4.7455004999999995,
3.734484515042,
4.979720383654001
],
[
4.7455004999999995,
0.5162055150420001,
7.092485116346
],
[
1.5818334999999997,
2.84579538854,
7.028880689635001
],
[
1.5818334999999994,
6.06407438854,
5.043324810365001
],
[
4.7455004999999995,
3.5907626114599998,
1.0192563103650008
],
[
4.7455004999999995,
0.37248361146,
3.0048121896350004
]
] |
[
[
6.327334,
0,
3.874374665118109e-16
],
[
-3.9412550761131446e-16,
6.436558,
3.9412550761131446e-16
],
[
0,
0,
8.048137
]
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
53,
53,
53,
53,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.412149
| 1.6612
| 0
| 62
| 62
|
[
"I",
"N",
"Zn"
] |
mp-982015
|
mp-982015
|
LaDyMg2
|
# generated using pymatgen
data_LaDyMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47910458
_cell_length_b 5.47910458
_cell_length_c 5.47910458
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaDyMg2
_chemical_formula_sum 'La1 Dy1 Mg2'
_cell_volume 116.30912025
_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
La La0 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LaDyMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74862401
_cell_length_b 7.74862401
_cell_length_c 7.74862401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaDyMg2
_chemical_formula_sum 'La4 Dy4 Mg8'
_cell_volume 465.23648222
_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
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy4 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.1633625041811104,
2.236835078057723,
5.47910458
],
[
4.745043756271665,
3.3552526170865837,
8.218656869999998
],
[
1.5816812520905554,
1.1184175390288624,
2.739552290000001
]
] |
[
[
4.745043756271666,
0,
2.73955229
],
[
1.5816812520905543,
4.4736701561154435,
2.73955229
],
[
0,
0,
5.479104579999999
]
] |
[
57,
66,
12,
12
] |
[
1,
1,
1
] | -0.08303
| 0
| 0.011869
| 225
| 225
|
[
"La",
"Dy",
"Mg"
] |
mp-23127
|
mp-23127
|
Ba2BiSbO6
|
# generated using pymatgen
data_Ba2BiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10849442
_cell_length_b 6.10849442
_cell_length_c 6.15658155
_cell_angle_alpha 60.01430178
_cell_angle_beta 60.01430178
_cell_angle_gamma 60.00222659
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2BiSbO6
_chemical_formula_sum 'Ba2 Bi1 Sb1 O6'
_cell_volume 162.47784885
_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 0.24915000 0.24915000 0.25484500 1
Ba Ba1 1 0.75085000 0.75085000 0.74515500 1
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.29558000 0.76364000 0.70089400 1
O O5 1 0.23636000 0.70442000 0.29910600 1
O O6 1 0.70442000 0.23636000 0.29910600 1
O O7 1 0.76364000 0.29558000 0.70089400 1
O O8 1 0.73142100 0.73142100 0.21381600 1
O O9 1 0.26857900 0.26857900 0.78618400 1
|
# generated using pymatgen
data_Ba2BiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.58010400
_cell_length_b 6.10870000
_cell_length_c 6.15658155
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.24732850
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2BiSbO6
_chemical_formula_sum 'Ba4 Bi2 Sb2 O12'
_cell_volume 324.95569772
_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 1 0.74915000 0.50000000 0.74515500 1.0
Ba Ba1 1 0.75085000 0.00000000 0.25484500 1.0
Ba Ba2 1 0.24915000 0.00000000 0.74515500 1.0
Ba Ba3 1 0.25085000 0.50000000 0.25484500 1.0
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi5 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb6 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.02961000 0.73403000 0.29910600 1.0
O O9 1 0.97039000 0.73403000 0.70089400 1.0
O O10 1 0.47039000 0.76597000 0.70089400 1.0
O O11 1 0.52961000 0.76597000 0.29910600 1.0
O O12 1 0.23142100 0.50000000 0.78618400 1.0
O O13 1 0.26857900 0.00000000 0.21381600 1.0
O O14 1 0.52961000 0.23403000 0.29910600 1.0
O O15 1 0.47039000 0.23403000 0.70089400 1.0
O O16 1 0.97039000 0.26597000 0.70089400 1.0
O O17 1 0.02961000 0.26597000 0.29910600 1.0
O O18 1 0.73142100 0.00000000 0.78618400 1.0
O O19 1 0.76857900 0.50000000 0.21381600 1.0
|
[
[
0.028861032884625527,
3.745245802795921,
0.02455991021284288
],
[
1.7554457254751614,
1.2427621918713507,
3.067695339191934
],
[
0,
0,
0
],
[
-1.763020096402575,
2.494003997333636,
3.055591050677361
],
[
-0.01697652200335133,
3.51365259160352,
2.8808162280918457
],
[
-2.6739010494839164,
3.8090424250477155,
1.8066445021589401
],
[
1.8012832803631365,
1.4743554030637525,
0.21143902131293224
],
[
4.458207807843704,
1.1789655696195565,
1.2856107472458378
],
[
4.072516072134876,
1.3396741991997412,
-1.5481826969641803
],
[
-2.2882093137750896,
3.6483337954675306,
4.640437946368957
]
] |
[
[
5.310346951164936,
0,
-3.0189268519499444
],
[
-3.52604019280515,
4.988007994667272,
-0.0228228619840307
],
[
0,
0,
6.134004963338753
]
] |
[
56,
56,
83,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.453008
| 1.9256
| 0
| 12
| 12
|
[
"Ba",
"Bi",
"O",
"Sb"
] |
mp-1183814
|
mp-1183814
|
CePbAu2
|
# generated using pymatgen
data_CePbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13454134
_cell_length_b 5.13454134
_cell_length_c 5.13454134
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePbAu2
_chemical_formula_sum 'Ce1 Pb1 Au2'
_cell_volume 95.71719583
_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
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1
Pb Pb1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CePbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26133800
_cell_length_b 7.26133800
_cell_length_c 7.26133800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePbAu2
_chemical_formula_sum 'Ce4 Pb4 Au8'
_cell_volume 382.86878324
_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 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.00000000 0.00000000 1.0
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb5 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb6 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.964428824814262,
2.096167724371033,
5.134541339999999
],
[
0,
0,
0
],
[
4.446643237221393,
3.1442515865565484,
7.701812009999999
],
[
1.4822144124071308,
1.048083862185516,
2.56727067
]
] |
[
[
4.446643237221393,
0,
2.5672706700000005
],
[
1.4822144124071308,
4.192335448742064,
2.56727067
],
[
0,
0,
5.134541339999999
]
] |
[
58,
82,
79,
79
] |
[
1,
1,
1
] | -0.559887
| 0
| 0
| 225
| 225
|
[
"Au",
"Ce",
"Pb"
] |
mvc-14721
|
mvc-14721
|
MgVF6
|
# generated using pymatgen
data_MgVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42840529
_cell_length_b 5.42840529
_cell_length_c 5.42840475
_cell_angle_alpha 58.08668658
_cell_angle_beta 58.08668658
_cell_angle_gamma 58.08668718
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgVF6
_chemical_formula_sum 'Mg1 V1 F6'
_cell_volume 108.14820436
_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 1 0.50000000 0.50000000 0.50000000 1
V V1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.67310500 0.84460000 0.23955500 1
F F3 1 0.84460000 0.23955500 0.67310500 1
F F4 1 0.76044500 0.32689500 0.15540000 1
F F5 1 0.15540000 0.76044500 0.32689500 1
F F6 1 0.32689500 0.15540000 0.76044500 1
F F7 1 0.23955500 0.67310500 0.84460000 1
|
# generated using pymatgen
data_MgVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27066785
_cell_length_b 5.27066785
_cell_length_c 13.48586005
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgVF6
_chemical_formula_sum 'Mg3 V3 F18'
_cell_volume 324.44461978
_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
Mg Mg0 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg1 1 1.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.66666667 0.33333333 0.83333333 1.0
V V3 1 0.00000000 0.00000000 0.00000000 1.0
V V4 1 0.66666667 0.33333333 0.33333333 1.0
V V5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.42068500 0.01286500 0.25242000 1.0
F F7 1 0.59218000 0.57931500 0.25242000 1.0
F F8 1 0.67953167 0.92551333 0.08091333 1.0
F F9 1 0.07448667 0.75401833 0.08091333 1.0
F F10 1 0.24598167 0.32046833 0.08091333 1.0
F F11 1 0.98713500 0.40782000 0.25242000 1.0
F F12 1 0.08735167 0.34619833 0.58575333 1.0
F F13 1 0.25884667 0.91264833 0.58575333 1.0
F F14 1 0.34619833 0.25884667 0.41424667 1.0
F F15 1 0.74115333 0.08735167 0.41424667 1.0
F F16 1 0.91264833 0.65380167 0.41424667 1.0
F F17 1 0.65380167 0.74115333 0.58575333 1.0
F F18 1 0.75401833 0.67953167 0.91908667 1.0
F F19 1 0.92551333 0.24598167 0.91908667 1.0
F F20 1 0.01286500 0.59218000 0.74758000 1.0
F F21 1 0.40782000 0.42068500 0.74758000 1.0
F F22 1 0.57931500 0.98713500 0.74758000 1.0
F F23 1 0.32046833 0.07448667 0.91908667 1.0
|
[
[
3.1007033493635077,
2.161794727916593,
5.272958891356856
],
[
0,
0,
0
],
[
4.964428933215744,
2.9102296806685963,
5.201128527672383
],
[
2.4497238291289567,
3.6517036543967087,
4.091779640005867
],
[
2.7180755256666815,
3.2878519837410685,
6.892952091480463
],
[
3.7516828695980586,
0.6718858014364772,
6.454138142707844
],
[
1.2369777655112715,
1.4133597751645894,
5.34478925504133
],
[
3.483331173060334,
1.0357374720921186,
3.652965691233248
]
] |
[
[
4.607895724476494,
0,
2.5587565163568557
],
[
1.5935109742505214,
4.323589455833186,
2.5587565163568557
],
[
0,
0,
5.42840475
]
] |
[
12,
23,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.296285
| 0
| 0.019429
| 148
| 148
|
[
"F",
"Mg",
"V"
] |
mp-12480
|
mp-12480
|
ScPPt
|
# generated using pymatgen
data_ScPPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85887700
_cell_length_b 6.64498500
_cell_length_c 7.48330500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScPPt
_chemical_formula_sum 'Sc4 P4 Pt4'
_cell_volume 191.88825217
_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
Sc Sc0 1 0.25000000 0.03164900 0.18059100 1
Sc Sc1 1 0.25000000 0.53164900 0.31940900 1
Sc Sc2 1 0.75000000 0.46835100 0.68059100 1
Sc Sc3 1 0.75000000 0.96835100 0.81940900 1
P P4 1 0.75000000 0.75503500 0.12514600 1
P P5 1 0.75000000 0.25503500 0.37485400 1
P P6 1 0.25000000 0.74496500 0.62514600 1
P P7 1 0.25000000 0.24496500 0.87485400 1
Pt Pt8 1 0.75000000 0.34753600 0.06189100 1
Pt Pt9 1 0.75000000 0.84753600 0.43810900 1
Pt Pt10 1 0.25000000 0.15246400 0.56189100 1
Pt Pt11 1 0.25000000 0.65246400 0.93810900 1
|
# generated using pymatgen
data_ScPPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85887700
_cell_length_b 6.64498500
_cell_length_c 7.48330500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScPPt
_chemical_formula_sum 'Sc4 P4 Pt4'
_cell_volume 191.88825217
_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
Sc Sc0 1 0.25000000 0.03164900 0.81940900 1.0
Sc Sc1 1 0.25000000 0.53164900 0.68059100 1.0
Sc Sc2 1 0.75000000 0.46835100 0.31940900 1.0
Sc Sc3 1 0.75000000 0.96835100 0.18059100 1.0
P P4 1 0.75000000 0.75503500 0.87485400 1.0
P P5 1 0.75000000 0.25503500 0.62514600 1.0
P P6 1 0.25000000 0.74496500 0.37485400 1.0
P P7 1 0.25000000 0.24496500 0.12514600 1.0
Pt Pt8 1 0.75000000 0.34753600 0.93810900 1.0
Pt Pt9 1 0.75000000 0.84753600 0.56189100 1.0
Pt Pt10 1 0.25000000 0.15246400 0.43810900 1.0
Pt Pt11 1 0.25000000 0.65246400 0.06189100 1.0
|
[
[
0.96471925,
0.21030713026499998,
1.351417533255
],
[
0.9647192499999998,
3.5327996302650004,
2.390234966745
],
[
2.89415775,
3.112185369735,
5.093070033255
],
[
2.8941577499999998,
6.434677869735,
6.131887466745001
],
[
2.8941577499999998,
5.017196249475,
0.9365056875300005
],
[
2.89415775,
1.6947037494750001,
2.8051468124700003
],
[
0.9647192499999997,
4.950281250525,
4.67815818753
],
[
0.9647192499999999,
1.627788750525,
6.54679931247
],
[
2.89415775,
2.3093715069600003,
0.46314922975500034
],
[
2.8941577499999998,
5.63186400696,
3.2785032702450008
],
[
0.9647192499999999,
1.01312099304,
4.204801729755
],
[
0.9647192499999998,
4.33561349304,
7.020155770245
]
] |
[
[
3.858877,
0,
2.3628806831766704e-16
],
[
-4.0688798053160874e-16,
6.644985,
4.0688798053160874e-16
],
[
0,
0,
7.483305
]
] |
[
21,
21,
21,
21,
15,
15,
15,
15,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.241644
| 0
| 0
| 62
| 62
|
[
"Sc",
"P",
"Pt"
] |
mp-1219501
|
mp-1219501
|
RuSeS
|
# generated using pymatgen
data_RuSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83632500
_cell_length_b 5.83632500
_cell_length_c 5.83632500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuSeS
_chemical_formula_sum 'Ru4 Se4 S4'
_cell_volume 198.80092633
_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
Ru Ru0 1 0.50826300 0.49173700 0.99173700 1
Ru Ru1 1 0.49173700 0.99173700 0.50826300 1
Ru Ru2 1 0.99173700 0.50826300 0.49173700 1
Ru Ru3 1 0.00826300 0.00826300 0.00826300 1
Se Se4 1 0.88123000 0.11877000 0.61877000 1
Se Se5 1 0.11877000 0.61877000 0.88123000 1
Se Se6 1 0.61877000 0.88123000 0.11877000 1
Se Se7 1 0.38123000 0.38123000 0.38123000 1
S S8 1 0.11635200 0.88364800 0.38364800 1
S S9 1 0.88364800 0.38364800 0.11635200 1
S S10 1 0.38364800 0.11635200 0.88364800 1
S S11 1 0.61635200 0.61635200 0.61635200 1
|
# generated using pymatgen
data_RuSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83632500
_cell_length_b 5.83632500
_cell_length_c 5.83632500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuSeS
_chemical_formula_sum 'Ru4 Se4 S4'
_cell_volume 198.80092633
_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
Ru Ru0 1 0.50826300 0.49173700 0.99173700 1.0
Ru Ru1 1 0.49173700 0.99173700 0.50826300 1.0
Ru Ru2 1 0.99173700 0.50826300 0.49173700 1.0
Ru Ru3 1 0.00826300 0.00826300 0.00826300 1.0
Se Se4 1 0.88123000 0.11877000 0.61877000 1.0
Se Se5 1 0.11877000 0.61877000 0.88123000 1.0
Se Se6 1 0.61877000 0.88123000 0.11877000 1.0
Se Se7 1 0.38123000 0.38123000 0.38123000 1.0
S S8 1 0.11635200 0.88364800 0.38364800 1.0
S S9 1 0.88364800 0.38364800 0.11635200 1.0
S S10 1 0.38364800 0.11635200 0.88364800 1.0
S S11 1 0.61635200 0.61635200 0.61635200 1.0
|
[
[
2.9663880534750002,
2.869936946525,
5.788099446525001
],
[
2.8699369465249998,
5.788099446525,
2.9663880534750007
],
[
5.788099446525,
2.9663880534750002,
2.8699369465250006
],
[
0.048225553475,
0.048225553475,
0.04822555347500001
],
[
5.14314467975,
0.6931803202500001,
3.611342820250001
],
[
0.6931803202499999,
3.6113428202500004,
5.143144679750001
],
[
3.61134282025,
5.14314467975,
0.6931803202500005
],
[
2.2249821797500005,
2.2249821797500005,
2.2249821797500005
],
[
0.6790680863999997,
5.1572569136,
2.2390944136000006
],
[
5.1572569136,
2.2390944136,
0.6790680864000005
],
[
2.2390944136,
0.6790680864,
5.1572569136
],
[
3.5972305864000003,
3.5972305864000003,
3.5972305864000007
]
] |
[
[
5.836325,
0,
3.5737183650168385e-16
],
[
-3.5737183650168385e-16,
5.836325,
3.5737183650168385e-16
],
[
0,
0,
5.836325
]
] |
[
44,
44,
44,
44,
34,
34,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.79498
| 0.5987
| 0.017354
| 198
| 198
|
[
"Ru",
"S",
"Se"
] |
mp-27760
|
mp-27760
|
PrSi2
|
# generated using pymatgen
data_PrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68751112
_cell_length_b 7.68751112
_cell_length_c 7.68751112
_cell_angle_alpha 148.06208852
_cell_angle_beta 148.06208852
_cell_angle_gamma 45.79371901
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSi2
_chemical_formula_sum 'Pr2 Si4'
_cell_volume 126.70903353
_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 1 0.75000000 0.25000000 0.50000000 1
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1
Si Si2 1 0.16618400 0.66618400 0.50000000 1
Si Si3 1 0.58381600 0.58381600 0.00000000 1
Si Si4 1 0.33381600 0.83381600 0.50000000 1
Si Si5 1 0.41618400 0.41618400 0.00000000 1
|
# generated using pymatgen
data_PrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22992200
_cell_length_b 4.22992200
_cell_length_c 14.16357400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSi2
_chemical_formula_sum 'Pr4 Si8'
_cell_volume 253.41806733
_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 1 0.50000000 0.00000000 0.75000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr2 1 0.00000000 0.50000000 0.25000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.50000000 1.0
Si Si4 1 0.00000000 0.50000000 0.83381600 1.0
Si Si5 1 0.50000000 0.50000000 0.91618400 1.0
Si Si6 1 0.00000000 0.50000000 0.66618400 1.0
Si Si7 1 0.00000000 0.00000000 0.58381600 1.0
Si Si8 1 0.50000000 0.00000000 0.33381600 1.0
Si Si9 1 0.00000000 0.00000000 0.41618400 1.0
Si Si10 1 0.50000000 0.00000000 0.16618400 1.0
Si Si11 1 0.50000000 0.50000000 0.08381600 1.0
|
[
[
2.9667674879179704,
1.013258904073619,
2.6800343070908066
],
[
0,
0,
0
],
[
0.4539737779131822,
2.700067479005519,
1.5864383642893323
],
[
2.1797842822538707,
2.3662270413625763,
-0.07012530978241546
],
[
1.0798586436975743,
3.3794859454361954,
3.7736302503260197
],
[
1.5538994164694782,
1.6868085749319002,
5.430193924180898
]
] |
[
[
4.0666931264742665,
0,
-1.163721253017628
],
[
-0.33300942775091774,
4.053035616294476,
-1.1637212525838894
],
[
0,
0,
7.68751112
]
] |
[
59,
59,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.555498
| 0
| 0
| 141
| 141
|
[
"Pr",
"Si"
] |
mp-867799
|
mp-867799
|
Ca2BiAu
|
# generated using pymatgen
data_Ca2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39725697
_cell_length_b 5.39725697
_cell_length_c 5.39725697
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2BiAu
_chemical_formula_sum 'Ca2 Bi1 Au1'
_cell_volume 111.17427055
_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 1 0.75000000 0.75000000 0.75000000 1
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ca2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63287401
_cell_length_b 7.63287401
_cell_length_c 7.63287401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2BiAu
_chemical_formula_sum 'Ca8 Bi4 Au4'
_cell_volume 444.69708336
_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
Ca Ca0 1 0.75000000 0.25000000 0.25000000 1.0
Ca Ca1 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca2 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca3 1 0.75000000 0.75000000 0.25000000 1.0
Ca Ca4 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca5 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca6 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca7 1 0.25000000 0.75000000 0.75000000 1.0
Bi Bi8 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi9 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi10 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.5580538822575416,
1.1017104655983334,
2.698628485
],
[
4.6741616467726255,
3.3051313967950025,
8.095885455
],
[
0,
0,
0
],
[
3.1161077645150836,
2.2034209311966677,
5.39725697
]
] |
[
[
4.674161646772626,
0,
2.6986284849999995
],
[
1.5580538822575416,
4.406841862393337,
2.698628485
],
[
0,
0,
5.39725697
]
] |
[
20,
20,
83,
79
] |
[
1,
1,
1
] | -0.830059
| 0.1664
| 0
| 225
| 225
|
[
"Ca",
"Bi",
"Au"
] |
mp-675625
|
mp-675625
|
KNO3
|
# generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62593400
_cell_length_b 5.57294317
_cell_length_c 7.24596866
_cell_angle_alpha 89.90735698
_cell_angle_beta 73.47842734
_cell_angle_gamma 89.83477281
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNO3
_chemical_formula_sum 'K2 N2 O6'
_cell_volume 179.08822687
_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 1 0.02261800 0.00203400 0.98178300 1
K K1 1 0.53330100 0.49796400 0.49011900 1
N N2 1 0.63237000 0.49918700 0.93399200 1
N N3 1 0.04127900 0.00088300 0.47914800 1
O O4 1 0.15751100 0.89135600 0.59317500 1
O O5 1 0.77138300 0.49874900 0.06293500 1
O O6 1 0.92529200 0.88365100 0.36774100 1
O O7 1 0.56626700 0.69613900 0.86868500 1
O O8 1 0.56608200 0.30168100 0.86936400 1
O O9 1 0.04189800 0.22835800 0.47405900 1
|
# generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62593400
_cell_length_b 5.57294317
_cell_length_c 7.24596866
_cell_angle_alpha 89.90735698
_cell_angle_beta 73.47842734
_cell_angle_gamma 89.83477281
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNO3
_chemical_formula_sum 'K2 N2 O6'
_cell_volume 179.08822691
_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 1 0.02261800 0.00203400 0.98178300 1.0
K K1 1 0.53330100 0.49796400 0.49011900 1.0
N N2 1 0.63237000 0.49918700 0.93399200 1.0
N N3 1 0.04127900 0.00088300 0.47914800 1.0
O O4 1 0.15751100 0.89135600 0.59317500 1.0
O O5 1 0.77138300 0.49874900 0.06293500 1.0
O O6 1 0.92529200 0.88365100 0.36774100 1.0
O O7 1 0.56626700 0.69613900 0.86868500 1.0
O O8 1 0.56608200 0.30168100 0.86936400 1.0
O O9 1 0.04189800 0.22835800 0.47405900 1.0
|
[
[
0.1003381735829502,
0.011335315359500492,
7.143741295464392
],
[
2.3721753308212086,
2.77511257506308,
4.257434828270279
],
[
2.8115578142649977,
2.7819282538657686,
7.6040615745793385
],
[
0.18308240502766487,
0.004920886658032909,
3.526202126617843
],
[
0.7111115253844905,
4.967453961446864,
4.513366185910071
],
[
3.428066209881263,
2.7794873157500057,
1.4752783611366576
],
[
4.116067025224149,
4.924514627698117,
3.889829684549392
],
[
2.521169952706319,
3.879525614084225,
7.045664936881574
],
[
2.5147914874343282,
1.6812434970351369,
7.046787107592906
],
[
0.18903280740500417,
1.27262042520394,
3.492191474751268
]
] |
[
[
4.434941819353395,
0,
1.3155061502351106
],
[
0.014090222622967566,
5.57291807251745,
0.00901103126572135
],
[
0,
0,
7.24596866
]
] |
[
19,
19,
7,
7,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.414925
| 3.0749
| 0.011764
| 1
| 1
|
[
"K",
"N",
"O"
] |
mp-1105479
|
mp-1105479
|
Dy3Pt
|
# generated using pymatgen
data_Dy3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52939400
_cell_length_b 7.02794800
_cell_length_c 9.59495400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Pt
_chemical_formula_sum 'Dy12 Pt4'
_cell_volume 440.29556637
_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
Dy Dy0 1 0.32133100 0.68003200 0.06125000 1
Dy Dy1 1 0.17866900 0.18003200 0.43875000 1
Dy Dy2 1 0.67866900 0.31996800 0.56125000 1
Dy Dy3 1 0.82133100 0.81996800 0.93875000 1
Dy Dy4 1 0.67866900 0.31996800 0.93875000 1
Dy Dy5 1 0.82133100 0.81996800 0.56125000 1
Dy Dy6 1 0.32133100 0.68003200 0.43875000 1
Dy Dy7 1 0.17866900 0.18003200 0.06125000 1
Dy Dy8 1 0.86700700 0.52808600 0.25000000 1
Dy Dy9 1 0.63299300 0.02808600 0.25000000 1
Dy Dy10 1 0.13299300 0.47191400 0.75000000 1
Dy Dy11 1 0.36700700 0.97191400 0.75000000 1
Pt Pt12 1 0.05108400 0.88943200 0.25000000 1
Pt Pt13 1 0.44891600 0.38943200 0.25000000 1
Pt Pt14 1 0.94891600 0.11056800 0.75000000 1
Pt Pt15 1 0.55108400 0.61056800 0.75000000 1
|
# generated using pymatgen
data_Dy3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52939400
_cell_length_b 7.02794800
_cell_length_c 9.59495400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Pt
_chemical_formula_sum 'Dy12 Pt4'
_cell_volume 440.29556637
_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
Dy Dy0 1 0.32133100 0.68003200 0.06125000 1.0
Dy Dy1 1 0.17866900 0.18003200 0.43875000 1.0
Dy Dy2 1 0.67866900 0.31996800 0.56125000 1.0
Dy Dy3 1 0.82133100 0.81996800 0.93875000 1.0
Dy Dy4 1 0.67866900 0.31996800 0.93875000 1.0
Dy Dy5 1 0.82133100 0.81996800 0.56125000 1.0
Dy Dy6 1 0.32133100 0.68003200 0.43875000 1.0
Dy Dy7 1 0.17866900 0.18003200 0.06125000 1.0
Dy Dy8 1 0.86700700 0.52808600 0.25000000 1.0
Dy Dy9 1 0.63299300 0.02808600 0.25000000 1.0
Dy Dy10 1 0.13299300 0.47191400 0.75000000 1.0
Dy Dy11 1 0.36700700 0.97191400 0.75000000 1.0
Pt Pt12 1 0.05108400 0.88943200 0.25000000 1.0
Pt Pt13 1 0.44891600 0.38943200 0.25000000 1.0
Pt Pt14 1 0.94891600 0.11056800 0.75000000 1.0
Pt Pt15 1 0.55108400 0.61056800 0.75000000 1.0
|
[
[
2.0980967034139995,
4.779229534336,
0.5876909325000004
],
[
1.1666002965859998,
1.2652555343360001,
4.2097860675
],
[
4.431297296586,
2.248718465664,
5.385167932500001
],
[
5.362793703414,
5.762692465664,
9.0072630675
],
[
4.431297296586,
2.248718465664,
9.0072630675
],
[
5.362793703414,
5.762692465664,
5.385167932500001
],
[
2.0980967034139995,
4.779229534336,
4.2097860675
],
[
1.1666002965859998,
1.2652555343360001,
0.5876909325000002
],
[
5.661030303757999,
3.7113609475280005,
2.3987385000000003
],
[
4.1330606962420005,
0.197386947528,
2.3987385000000003
],
[
0.8683636962419997,
3.3165870524720003,
7.1962155
],
[
2.396333303758,
6.8305610524719995,
7.1962155
],
[
0.3335475630959996,
6.250881845536,
2.3987385000000003
],
[
2.9311494369039996,
2.7369078455360003,
2.3987385000000003
],
[
6.195846436904,
0.7770661544640001,
7.1962155
],
[
3.598244563096,
4.2910401544640004,
7.1962155
]
] |
[
[
6.529394,
0,
3.9981007312359664e-16
],
[
-4.3033770113870216e-16,
7.027948,
4.3033770113870216e-16
],
[
0,
0,
9.594954
]
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.707676
| 0
| 0
| 62
| 62
|
[
"Dy",
"Pt"
] |
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