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-1186647
|
mp-1186647
|
PmSm3
|
# generated using pymatgen
data_PmSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31499655
_cell_length_b 7.31499655
_cell_length_c 5.96978800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000498
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmSm3
_chemical_formula_sum 'Pm2 Sm6'
_cell_volume 276.64177972
_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
Pm Pm0 1 0.66666700 0.33333300 0.25000000 1
Pm Pm1 1 0.33333300 0.66666700 0.75000000 1
Sm Sm2 1 0.83382700 0.16617300 0.75000000 1
Sm Sm3 1 0.33234600 0.16617300 0.75000000 1
Sm Sm4 1 0.83382700 0.66765400 0.75000000 1
Sm Sm5 1 0.16617300 0.83382700 0.25000000 1
Sm Sm6 1 0.66765400 0.83382700 0.25000000 1
Sm Sm7 1 0.16617300 0.33234600 0.25000000 1
|
# generated using pymatgen
data_PmSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31499655
_cell_length_b 7.31499655
_cell_length_c 5.96978800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmSm3
_chemical_formula_sum 'Pm2 Sm6'
_cell_volume 276.64179357
_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
Pm Pm0 1 0.66666667 0.33333333 0.25000000 1.0
Pm Pm1 1 0.33333333 0.66666667 0.75000000 1.0
Sm Sm2 1 0.83382700 0.16617300 0.75000000 1.0
Sm Sm3 1 0.33234600 0.16617300 0.75000000 1.0
Sm Sm4 1 0.83382700 0.66765400 0.75000000 1.0
Sm Sm5 1 0.16617300 0.83382700 0.25000000 1.0
Sm Sm6 1 0.66765400 0.83382700 0.25000000 1.0
Sm Sm7 1 0.16617300 0.33234600 0.25000000 1.0
|
[
[
4.477341000000001,
2.111657507665091,
3.657498458539777
],
[
1.492447000000001,
4.223315015330182,
3.6707955480349206e-7
],
[
1.4924469999999999,
1.0527013890636934,
1.8233324740527914
],
[
1.492447000000001,
4.229569744867885,
3.6574986426232012
],
[
1.4924470000000005,
1.052701389063694,
5.491664258943341
],
[
4.477341000000002,
5.282271133931578,
1.8341663515665423
],
[
4.477341000000001,
2.1054027781273867,
1.8299613388828638e-7
],
[
4.477341000000002,
5.282271133931578,
-1.8341654333240078
]
] |
[
[
5.969788,
0,
3.6554408828941397e-16
],
[
2.425387751010198e-15,
6.334972522995272,
-3.6574977243806663
],
[
0,
0,
7.314996549999999
]
] |
[
61,
61,
62,
62,
62,
62,
62,
62
] |
[
1,
1,
1
] | 0.027574
| 0
| 0.027574
| 194
| 194
|
[
"Pm",
"Sm"
] |
mp-580597
|
mp-580597
|
CsCrI3
|
# generated using pymatgen
data_CsCrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04458400
_cell_length_b 8.28795100
_cell_length_c 14.11246600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCrI3
_chemical_formula_sum 'Cs4 Cr4 I12'
_cell_volume 823.95868430
_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 0.00000000 0.66619500 1
Cs Cs1 1 0.25000000 0.00000000 0.33380500 1
Cs Cs2 1 0.75000000 0.50000000 0.16619500 1
Cs Cs3 1 0.25000000 0.50000000 0.83380500 1
Cr Cr4 1 0.50000000 0.00000000 0.00000000 1
Cr Cr5 1 0.00000000 0.00000000 0.00000000 1
Cr Cr6 1 0.00000000 0.50000000 0.50000000 1
Cr Cr7 1 0.50000000 0.50000000 0.50000000 1
I I8 1 0.28483600 0.75572200 0.08278800 1
I I9 1 0.71516400 0.25572200 0.41721200 1
I I10 1 0.21516400 0.24427800 0.08278800 1
I I11 1 0.78483600 0.75572200 0.91721200 1
I I12 1 0.28483600 0.74427800 0.58278800 1
I I13 1 0.71516400 0.24427800 0.91721200 1
I I14 1 0.75000000 0.00000000 0.15607400 1
I I15 1 0.21516400 0.25572200 0.58278800 1
I I16 1 0.25000000 0.50000000 0.34392600 1
I I17 1 0.75000000 0.50000000 0.65607400 1
I I18 1 0.25000000 0.00000000 0.84392600 1
I I19 1 0.78483600 0.74427800 0.41721200 1
|
# generated using pymatgen
data_CsCrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04458400
_cell_length_b 8.28795100
_cell_length_c 14.11246600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCrI3
_chemical_formula_sum 'Cs4 Cr4 I12'
_cell_volume 823.95868430
_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 0.00000000 0.66619500 1.0
Cs Cs1 1 0.25000000 0.00000000 0.33380500 1.0
Cs Cs2 1 0.75000000 0.50000000 0.16619500 1.0
Cs Cs3 1 0.25000000 0.50000000 0.83380500 1.0
Cr Cr4 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr6 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr7 1 0.50000000 0.50000000 0.50000000 1.0
I I8 1 0.28483600 0.75572200 0.08278800 1.0
I I9 1 0.71516400 0.25572200 0.41721200 1.0
I I10 1 0.21516400 0.24427800 0.08278800 1.0
I I11 1 0.78483600 0.75572200 0.91721200 1.0
I I12 1 0.28483600 0.74427800 0.58278800 1.0
I I13 1 0.71516400 0.24427800 0.91721200 1.0
I I14 1 0.75000000 0.00000000 0.15607400 1.0
I I15 1 0.21516400 0.25572200 0.58278800 1.0
I I16 1 0.25000000 0.50000000 0.34392600 1.0
I I17 1 0.75000000 0.50000000 0.65607400 1.0
I I18 1 0.25000000 0.00000000 0.84392600 1.0
I I19 1 0.78483600 0.74427800 0.41721200 1.0
|
[
[
5.283438,
0,
9.40165428687
],
[
1.761146,
0,
4.71081171313
],
[
5.283438,
4.1439755,
2.3454212868700006
],
[
1.7611459999999999,
4.1439755,
11.76704471313
],
[
3.522292,
0,
2.1567818117311648e-16
],
[
0,
0,
0
],
[
-2.537453165910026e-16,
4.1439755,
7.056233
],
[
3.5222919999999998,
4.1439755,
7.056233000000001
],
[
2.0065511282239994,
6.263386905622,
1.1683428352080005
],
[
5.038032871776,
2.119411405622,
5.887890164792001
],
[
1.515740871776,
2.024564094378,
1.168342835208
],
[
5.5288431282240005,
6.263386905622,
12.944123164792
],
[
2.0065511282239994,
6.168539594377999,
8.224575835208
],
[
5.038032871776,
2.024564094378,
12.944123164792
],
[
5.283438,
0,
2.2025890184840002
],
[
1.515740871776,
2.119411405622,
8.224575835208
],
[
1.7611459999999999,
4.1439755,
4.853643981516
],
[
5.283438,
4.1439755,
9.258822018484
],
[
1.761146,
0,
11.909876981516
],
[
5.5288431282240005,
6.168539594377999,
5.887890164792001
]
] |
[
[
7.044584,
0,
4.3135636234623295e-16
],
[
-5.074906331820052e-16,
8.287951,
5.074906331820052e-16
],
[
0,
0,
14.112466
]
] |
[
55,
55,
55,
55,
24,
24,
24,
24,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.037306
| 0
| 0.05657
| 60
| 60
|
[
"Cr",
"Cs",
"I"
] |
mp-6179
|
mp-6179
|
KLiSO4
|
# generated using pymatgen
data_KLiSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21371866
_cell_length_b 5.21371866
_cell_length_c 8.81856400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000839
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiSO4
_chemical_formula_sum 'K2 Li2 S2 O8'
_cell_volume 207.59823217
_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 0.98991000 1
K K1 1 0.00000000 0.00000000 0.48991000 1
Li Li2 1 0.33333300 0.66666700 0.80266800 1
Li Li3 1 0.66666700 0.33333300 0.30266800 1
S S4 1 0.33333300 0.66666700 0.19233900 1
S S5 1 0.66666700 0.33333300 0.69233900 1
O O6 1 0.60069500 0.66037100 0.24727400 1
O O7 1 0.66037100 0.05967600 0.74727400 1
O O8 1 0.33333300 0.66666700 0.02326000 1
O O9 1 0.05967600 0.39930500 0.24727400 1
O O10 1 0.66666700 0.33333300 0.52326000 1
O O11 1 0.33962900 0.94032400 0.24727400 1
O O12 1 0.39930500 0.33962900 0.74727400 1
O O13 1 0.94032400 0.60069500 0.74727400 1
|
# generated using pymatgen
data_KLiSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21371866
_cell_length_b 5.21371866
_cell_length_c 8.81856400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiSO4
_chemical_formula_sum 'K2 Li2 S2 O8'
_cell_volume 207.59824961
_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 0.98991000 1.0
K K1 1 0.00000000 0.00000000 0.48991000 1.0
Li Li2 1 0.33333333 0.66666667 0.80266800 1.0
Li Li3 1 0.66666667 0.33333333 0.30266800 1.0
S S4 1 0.33333333 0.66666667 0.19233900 1.0
S S5 1 0.66666667 0.33333333 0.69233900 1.0
O O6 1 0.60069500 0.66037100 0.24727400 1.0
O O7 1 0.66037100 0.05967600 0.74727400 1.0
O O8 1 0.33333333 0.66666667 0.02326000 1.0
O O9 1 0.05967600 0.39930500 0.24727400 1.0
O O10 1 0.66666667 0.33333333 0.52326000 1.0
O O11 1 0.33962900 0.94032400 0.24727400 1.0
O O12 1 0.39930500 0.33962900 0.74727400 1.0
O O13 1 0.94032400 0.60069500 0.74727400 1.0
|
[
[
0,
0,
0.08897931076000039
],
[
0,
0,
4.498261310759999
],
[
2.606858999411634,
1.5050709995367426,
1.7401848712480008
],
[
6.212172258519086e-16,
3.0101419990734857,
6.149466871248001
],
[
2.606858999411634,
1.5050709995367426,
7.122410218804001
],
[
6.212172258519086e-16,
3.0101419990734857,
2.7131282188039996
],
[
1.9262967478712363,
0.26944985090506424,
6.637962405464001
],
[
0.7297979974622861,
1.8029471264100567,
2.228680405464001
],
[
2.606858999411634,
1.5050709995367426,
8.613444201360002
],
[
4.017219248414316,
1.5334972755049934,
6.637962405464002
],
[
6.212172258519086e-16,
3.0101419990734857,
4.20416220136
],
[
1.8770610019493486,
2.712265872200171,
6.637962405464002
],
[
0.6805622515403975,
4.245763147705164,
2.2286804054640013
],
[
-1.4103602490026816,
2.9817157231052343,
2.2286804054640004
]
] |
[
[
5.213717998823267,
0,
1.47692610618503e-15
],
[
-2.6068589994116333,
4.515212998610228,
3.1924819343119137e-16
],
[
0,
0,
8.818564
]
] |
[
19,
19,
3,
3,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.377483
| 5.3318
| 0.000194
| 173
| 173
|
[
"K",
"Li",
"S",
"O"
] |
mp-1217112
|
mp-1217112
|
Ti2CrSi6
|
# generated using pymatgen
data_Ti2CrSi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66678994
_cell_length_b 4.66678994
_cell_length_c 6.44267300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.58192250
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CrSi6
_chemical_formula_sum 'Ti2 Cr1 Si6'
_cell_volume 120.79712863
_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
Ti Ti0 1 0.50000000 0.00000000 0.66531100 1
Ti Ti1 1 0.00000000 0.50000000 0.33468900 1
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1
Si Si3 1 0.16511500 0.83488500 0.00000000 1
Si Si4 1 0.16261700 0.31992900 0.67304100 1
Si Si5 1 0.68007100 0.83738300 0.32695900 1
Si Si6 1 0.83488500 0.16511500 0.00000000 1
Si Si7 1 0.83738300 0.68007100 0.67304100 1
Si Si8 1 0.31992900 0.16261700 0.32695900 1
|
# generated using pymatgen
data_Ti2CrSi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62568200
_cell_length_b 8.10671200
_cell_length_c 6.44267300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CrSi6
_chemical_formula_sum 'Ti4 Cr2 Si12'
_cell_volume 241.59425715
_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 0.75000000 0.25000000 0.66531100 1.0
Ti Ti1 1 0.25000000 0.25000000 0.33468900 1.0
Ti Ti2 1 0.25000000 0.75000000 0.66531100 1.0
Ti Ti3 1 0.75000000 0.75000000 0.33468900 1.0
Cr Cr4 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.50000000 0.00000000 1.0
Si Si6 1 0.50000000 0.33488500 0.00000000 1.0
Si Si7 1 0.24127300 0.07865600 0.67304100 1.0
Si Si8 1 0.75872700 0.07865600 0.32695900 1.0
Si Si9 1 0.00000000 0.16511500 0.00000000 1.0
Si Si10 1 0.25872700 0.42134400 0.67304100 1.0
Si Si11 1 0.74127300 0.42134400 0.32695900 1.0
Si Si12 1 0.00000000 0.83488500 0.00000000 1.0
Si Si13 1 0.74127300 0.57865600 0.67304100 1.0
Si Si14 1 0.25872700 0.57865600 0.32695900 1.0
Si Si15 1 0.50000000 0.66511500 0.00000000 1.0
Si Si16 1 0.75872700 0.92134400 0.67304100 1.0
Si Si17 1 0.24127300 0.92134400 0.32695900 1.0
|
[
[
1.156420499660273,
2.0266779995812825,
2.1562917836970015
],
[
3.4692614989808175,
2.0266779995812825,
4.286381216303002
],
[
2.3128409993205445,
1.3854675307140597e-16,
6.551745322862785e-16
],
[
2.3128409993205454,
2.714816247559111,
1.285383227965514e-15
],
[
3.509629825782958,
0.6376415389402614,
2.106489921407002
],
[
1.1160521728581316,
0.6376415389402617,
4.336183078593001
],
[
2.0750609697467219e-16,
1.3385397516034534,
3.1072430472274637e-16
],
[
-1.1967888264624116,
3.4157144602223037,
2.1064899214070003
],
[
1.1967888264624142,
3.4157144602223033,
4.336183078593002
]
] |
[
[
4.625681998641089,
0,
1.310349064572557e-15
],
[
-2.312840999320543,
4.053355999162565,
2.8575846811570343e-16
],
[
0,
0,
6.442673
]
] |
[
22,
22,
24,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.412595
| 0
| 0.038412
| 21
| 21
|
[
"Cr",
"Si",
"Ti"
] |
mp-20419
|
mp-20419
|
Ca4In2N
|
# generated using pymatgen
data_Ca4In2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.98903524
_cell_length_b 14.98903524
_cell_length_c 14.98903524
_cell_angle_alpha 161.04840055
_cell_angle_beta 161.04840055
_cell_angle_gamma 26.92670933
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4In2N
_chemical_formula_sum 'Ca8 In4 N2'
_cell_volume 355.06055092
_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 0.16883200 0.66883200 0.50000000 1
Ca Ca1 1 0.00079600 0.50079600 0.50000000 1
Ca Ca2 1 0.33116800 0.83116800 0.50000000 1
Ca Ca3 1 0.41883200 0.41883200 0.00000000 1
Ca Ca4 1 0.58116800 0.58116800 0.00000000 1
Ca Ca5 1 0.49920400 0.99920400 0.50000000 1
Ca Ca6 1 0.74920400 0.74920400 0.00000000 1
Ca Ca7 1 0.25079600 0.25079600 0.00000000 1
In In8 1 0.90950200 0.90950200 0.00000000 1
In In9 1 0.65950200 0.15950200 0.50000000 1
In In10 1 0.09049800 0.09049800 0.00000000 1
In In11 1 0.84049800 0.34049800 0.50000000 1
N N12 1 0.25000000 0.75000000 0.50000000 1
N N13 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ca4In2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93532000
_cell_length_b 4.93532000
_cell_length_c 29.15424399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4In2N
_chemical_formula_sum 'Ca16 In8 N4'
_cell_volume 710.12110148
_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 0.00000000 0.50000000 0.83116800 1.0
Ca Ca1 1 0.00000000 0.50000000 0.99920400 1.0
Ca Ca2 1 0.00000000 0.50000000 0.66883200 1.0
Ca Ca3 1 0.00000000 0.00000000 0.58116800 1.0
Ca Ca4 1 0.50000000 0.50000000 0.91883200 1.0
Ca Ca5 1 0.00000000 0.50000000 0.50079600 1.0
Ca Ca6 1 0.50000000 0.50000000 0.75079600 1.0
Ca Ca7 1 0.00000000 0.00000000 0.74920400 1.0
Ca Ca8 1 0.50000000 0.00000000 0.33116800 1.0
Ca Ca9 1 0.50000000 0.00000000 0.49920400 1.0
Ca Ca10 1 0.50000000 0.00000000 0.16883200 1.0
Ca Ca11 1 0.50000000 0.50000000 0.08116800 1.0
Ca Ca12 1 0.00000000 0.00000000 0.41883200 1.0
Ca Ca13 1 0.50000000 0.00000000 0.00079600 1.0
Ca Ca14 1 0.00000000 0.00000000 0.25079600 1.0
Ca Ca15 1 0.50000000 0.50000000 0.24920400 1.0
In In16 1 0.50000000 0.50000000 0.59049800 1.0
In In17 1 0.50000000 0.00000000 0.84049800 1.0
In In18 1 0.00000000 0.00000000 0.90950200 1.0
In In19 1 0.50000000 0.00000000 0.65950200 1.0
In In20 1 0.00000000 0.00000000 0.09049800 1.0
In In21 1 0.00000000 0.50000000 0.34049800 1.0
In In22 1 0.50000000 0.50000000 0.40950200 1.0
In In23 1 0.00000000 0.50000000 0.15950200 1.0
N N24 1 0.00000000 0.50000000 0.75000000 1.0
N N25 1 0.50000000 0.50000000 0.00000000 1.0
N N26 1 0.50000000 0.00000000 0.25000000 1.0
N N27 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0.7311674405629722,
3.2545962418198395,
4.380649972378305
],
[
-0.06404015119527948,
2.436918059420614,
-0.38368432291390536
],
[
1.4994005549888543,
4.044537715182456,
8.983371842457075
],
[
1.9820656649247304,
2.0380739156527903,
11.875167592455345
],
[
2.7502987793506133,
2.828015389015407,
1.4888542225341177
],
[
2.294608146747106,
4.862215897581681,
13.747706137749281
],
[
3.545506371108864,
3.645693571414632,
6.253188517826326
],
[
1.186858073166479,
1.2203957332535655,
7.110833297163138
],
[
4.304094926797314,
4.425717954774336,
10.798126857627027
],
[
3.1888109290214004,
0.776150976273187,
4.116115950209335
],
[
0.42826951747802994,
0.4403713498938626,
2.565894957362436
],
[
4.045349963977461,
1.6568936760609123,
9.247905864934209
],
[
1.1152839977759132,
3.649566978501148,
6.682010907417688
],
[
2.3661822221376716,
2.4330446523340985,
-0.8125067125052704
]
] |
[
[
4.867978670861189,
0,
-0.8125067123511869
],
[
-0.1356142265858453,
4.866089304668196,
-0.8125067126593537
],
[
0,
0,
14.98903524
]
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
49,
49,
49,
49,
7,
7
] |
[
1,
1,
1
] | -0.690724
| 0
| 0
| 141
| 141
|
[
"Ca",
"In",
"N"
] |
mp-1223239
|
mp-1223239
|
La2Al7Cu
|
# generated using pymatgen
data_La2Al7Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32712900
_cell_length_b 4.32712900
_cell_length_c 10.98884500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Al7Cu
_chemical_formula_sum 'La2 Al7 Cu1'
_cell_volume 205.75563248
_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 0.99893200 1
La La1 1 0.50000000 0.50000000 0.49801600 1
Al Al2 1 0.00000000 0.50000000 0.23946600 1
Al Al3 1 0.50000000 0.00000000 0.75357000 1
Al Al4 1 0.50000000 0.00000000 0.23946600 1
Al Al5 1 0.00000000 0.50000000 0.75357000 1
Al Al6 1 0.00000000 0.00000000 0.61500800 1
Al Al7 1 0.00000000 0.00000000 0.38232000 1
Al Al8 1 0.50000000 0.50000000 0.89881800 1
Cu Cu9 1 0.50000000 0.50000000 0.12083300 1
|
# generated using pymatgen
data_La2Al7Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32712900
_cell_length_b 4.32712900
_cell_length_c 10.98884500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Al7Cu
_chemical_formula_sum 'La2 Al7 Cu1'
_cell_volume 205.75563248
_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 0.99893200 1.0
La La1 1 0.50000000 0.50000000 0.49801600 1.0
Al Al2 1 0.00000000 0.50000000 0.23946600 1.0
Al Al3 1 0.50000000 0.00000000 0.75357000 1.0
Al Al4 1 0.50000000 0.00000000 0.23946600 1.0
Al Al5 1 0.00000000 0.50000000 0.75357000 1.0
Al Al6 1 0.00000000 0.00000000 0.61500800 1.0
Al Al7 1 0.00000000 0.00000000 0.38232000 1.0
Al Al8 1 0.50000000 0.50000000 0.89881800 1.0
Cu Cu9 1 0.50000000 0.50000000 0.12083300 1.0
|
[
[
0,
0,
10.97710891354
],
[
2.1635645,
2.1635645,
5.47262063152
],
[
-1.3248011698369218e-16,
2.1635645,
2.63145475677
],
[
2.1635645,
0,
8.28086392665
],
[
2.1635645,
0,
2.63145475677
],
[
-1.3248011698369218e-16,
2.1635645,
8.28086392665
],
[
0,
0,
6.758227585759999
],
[
0,
0,
4.201255220399999
],
[
2.1635645,
2.1635645,
9.87697168521
],
[
2.1635645,
2.1635645,
1.3278151078850002
]
] |
[
[
4.327129,
0,
2.6496023396738436e-16
],
[
-2.6496023396738436e-16,
4.327129,
2.6496023396738436e-16
],
[
0,
0,
10.988845
]
] |
[
57,
57,
13,
13,
13,
13,
13,
13,
13,
29
] |
[
1,
1,
1
] | -0.424428
| 0
| 0.001816
| 99
| 99
|
[
"Al",
"Cu",
"La"
] |
mp-7224
|
mp-7224
|
ThC2
|
# generated using pymatgen
data_ThC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98753222
_cell_length_b 3.98753222
_cell_length_c 6.71096069
_cell_angle_alpha 78.21459792
_cell_angle_beta 78.21459792
_cell_angle_gamma 65.10008532
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThC2
_chemical_formula_sum 'Th2 C4'
_cell_volume 93.90371325
_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
Th Th0 1 0.20892900 0.79107100 0.25000000 1
Th Th1 1 0.79107100 0.20892900 0.75000000 1
C C2 1 0.43239200 0.16944500 0.44743500 1
C C3 1 0.83055500 0.56760800 0.05256500 1
C C4 1 0.16944500 0.43239200 0.94743500 1
C C5 1 0.56760800 0.83055500 0.55256500 1
|
# generated using pymatgen
data_ThC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72235601
_cell_length_b 4.29087200
_cell_length_c 6.71096069
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.02279646
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThC2
_chemical_formula_sum 'Th4 C8'
_cell_volume 187.80742689
_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
Th Th0 1 0.50000000 0.29107100 0.25000000 1.0
Th Th1 1 0.50000000 0.70892900 0.75000000 1.0
Th Th2 1 0.00000000 0.79107100 0.25000000 1.0
Th Th3 1 0.00000000 0.20892900 0.75000000 1.0
C C4 1 0.69908150 0.86852650 0.44743500 1.0
C C5 1 0.30091850 0.86852650 0.05256500 1.0
C C6 1 0.69908150 0.13147350 0.94743500 1.0
C C7 1 0.30091850 0.13147350 0.55256500 1.0
C C8 1 0.19908150 0.36852650 0.44743500 1.0
C C9 1 0.80091850 0.36852650 0.05256500 1.0
C C10 1 0.19908150 0.63147350 0.94743500 1.0
C C11 1 0.80091850 0.63147350 0.55256500 1.0
|
[
[
2.037843294083117,
2.835713620488353,
5.847660605804629
],
[
3.4107432488724547,
0.7489375934840375,
2.492180260804629
],
[
4.119067794632857,
2.0346767062604405,
4.846961990854115
],
[
1.9496422309300379,
0.6074012249515522,
6.848359220755143
],
[
3.4989443120255337,
2.977249989020838,
1.4914816458541147
],
[
1.3295187483227147,
1.5499745077119498,
3.492878875755143
]
] |
[
[
3.9034728829723506,
0,
0.8144400883046289
],
[
1.545113659983221,
3.58465121397239,
0.8144400883046289
],
[
0,
0,
6.71096069
]
] |
[
90,
90,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.252931
| 0
| 0
| 15
| 15
|
[
"C",
"Th"
] |
mp-1017577
|
mp-1017577
|
Ho3AlN
|
# generated using pymatgen
data_Ho3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74421200
_cell_length_b 4.74421200
_cell_length_c 4.74421200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3AlN
_chemical_formula_sum 'Ho3 Al1 N1'
_cell_volume 106.78057694
_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 0.50000000 0.00000000 1
Ho Ho1 1 0.50000000 0.00000000 0.50000000 1
Ho Ho2 1 0.00000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ho3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74421200
_cell_length_b 4.74421200
_cell_length_c 4.74421200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3AlN
_chemical_formula_sum 'Ho3 Al1 N1'
_cell_volume 106.78057694
_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 0.50000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho2 1 0.00000000 0.50000000 0.50000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.372106,
2.372106,
2.9049920201382313e-16
],
[
2.372106,
0,
2.372106
],
[
-1.4524960100691157e-16,
2.372106,
2.372106
],
[
0,
0,
0
],
[
2.372106,
2.372106,
2.3721060000000005
]
] |
[
[
4.744212,
0,
2.9049920201382313e-16
],
[
-2.9049920201382313e-16,
4.744212,
2.9049920201382313e-16
],
[
0,
0,
4.744212
]
] |
[
67,
67,
67,
13,
7
] |
[
1,
1,
1
] | -1.003721
| 0
| 0
| 221
| 221
|
[
"Al",
"Ho",
"N"
] |
mp-1173950
|
mp-1173950
|
Li3Mn2CoO6
|
# generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07618200
_cell_length_b 5.09806779
_cell_length_c 7.65069950
_cell_angle_alpha 106.68763382
_cell_angle_beta 98.04538866
_cell_angle_gamma 87.72456044
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2CoO6
_chemical_formula_sum 'Li3 Mn2 Co1 O6'
_cell_volume 113.79839796
_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 0.17175500 0.50254300 0.33467800 1
Li Li1 1 0.82824500 0.49745700 0.66532200 1
Li Li2 1 0.50000000 0.50000000 0.00000000 1
Mn Mn3 1 0.65339900 0.99848500 0.33067600 1
Mn Mn4 1 0.34660100 0.00151500 0.66932400 1
Co Co5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.55444300 0.22375600 0.16219600 1
O O7 1 0.27972100 0.23339400 0.50239500 1
O O8 1 0.96214800 0.23404000 0.83782500 1
O O9 1 0.72027900 0.76660600 0.49760500 1
O O10 1 0.44555700 0.77624400 0.83780400 1
O O11 1 0.03785200 0.76596000 0.16217500 1
|
# generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07618200
_cell_length_b 5.09806779
_cell_length_c 7.65069950
_cell_angle_alpha 106.68763382
_cell_angle_beta 98.04538866
_cell_angle_gamma 87.72456044
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2CoO6
_chemical_formula_sum 'Li3 Mn2 Co1 O6'
_cell_volume 113.79839784
_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 0.17175500 0.50254300 0.33467800 1.0
Li Li1 1 0.82824500 0.49745700 0.66532200 1.0
Li Li2 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.65339900 0.99848500 0.33067600 1.0
Mn Mn4 1 0.34660100 0.00151500 0.66932400 1.0
Co Co5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.55444300 0.22375600 0.16219600 1.0
O O7 1 0.27972100 0.23339400 0.50239500 1.0
O O8 1 0.96214800 0.23404000 0.83782500 1.0
O O9 1 0.72027900 0.76660600 0.49760500 1.0
O O10 1 0.44555700 0.77624400 0.83780400 1.0
O O11 1 0.03785200 0.76596000 0.16217500 1.0
|
[
[
2.521510915246688,
2.429261338548131,
3.645351089990181
],
[
0.5218922142681811,
2.454098104676371,
5.89981270858745
],
[
1.5217015647574346,
2.441679721612251,
0.9472321492888157
],
[
1.0557098258215833,
0.007398289556485336,
2.681344364460155
],
[
1.987693303693286,
4.875961153668016,
6.8638194341174765
],
[
0,
0,
0
],
[
1.3551823305944575,
3.79067846764636,
2.5691071289535223
],
[
2.191983472363777,
3.7436126493325625,
5.276035486195668
],
[
0.11337748013794631,
3.7404579991322393,
7.547555326951133
],
[
0.8514196571510922,
1.1397467938919394,
4.269128312381963
],
[
1.6882207989204114,
1.0926809755781415,
6.976056669624108
],
[
2.930025649376923,
1.1429014440922625,
1.9976084716264992
]
] |
[
[
3.0459047022492034,
0,
0.4305348324354219
],
[
-0.0025015727343340893,
4.883359443224502,
1.4639294661422095
],
[
0,
0,
7.6506995
]
] |
[
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.976759
| 1.1193
| 0.047318
| 2
| 2
|
[
"Co",
"Li",
"Mn",
"O"
] |
mp-756857
|
mp-756857
|
V4SnO12
|
# generated using pymatgen
data_V4SnO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92478617
_cell_length_b 6.92478617
_cell_length_c 5.98518651
_cell_angle_alpha 74.50036188
_cell_angle_beta 74.50036188
_cell_angle_gamma 83.00529966
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4SnO12
_chemical_formula_sum 'V4 Sn1 O12'
_cell_volume 266.11738486
_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
V V0 1 0.79518500 0.61306900 0.01109400 1
V V1 1 0.60916300 0.78772900 0.52412600 1
V V2 1 0.38693100 0.20481500 0.98890600 1
V V3 1 0.21227100 0.39083700 0.47587400 1
Sn Sn4 1 0.08213400 0.91786600 0.50000000 1
O O5 1 0.97338500 0.78894800 0.85575700 1
O O6 1 0.90992200 0.39272200 0.05442000 1
O O7 1 0.79131900 0.95640500 0.44488800 1
O O8 1 0.64069600 0.62863500 0.80087600 1
O O9 1 0.60727800 0.09007800 0.94558000 1
O O10 1 0.64987500 0.65072900 0.30435000 1
O O11 1 0.37136500 0.35930400 0.19912400 1
O O12 1 0.37163800 0.90317600 0.55780300 1
O O13 1 0.34927100 0.35012500 0.69565000 1
O O14 1 0.21105200 0.02661500 0.14424300 1
O O15 1 0.09682400 0.62836200 0.44219700 1
O O16 1 0.04359500 0.20868100 0.55511200 1
|
# generated using pymatgen
data_V4SnO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37229200
_cell_length_b 9.17748400
_cell_length_c 5.98518651
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.90509844
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4SnO12
_chemical_formula_sum 'V8 Sn2 O24'
_cell_volume 532.23477002
_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
V V0 1 0.20412700 0.40894200 0.98890600 1.0
V V1 1 0.19844600 0.58928300 0.47587400 1.0
V V2 1 0.79587300 0.40894200 0.01109400 1.0
V V3 1 0.80155400 0.58928300 0.52412600 1.0
V V4 1 0.70412700 0.90894200 0.98890600 1.0
V V5 1 0.69844600 0.08928300 0.47587400 1.0
V V6 1 0.29587300 0.90894200 0.01109400 1.0
V V7 1 0.30155400 0.08928300 0.52412600 1.0
Sn Sn8 1 0.00000000 0.91786600 0.50000000 1.0
Sn Sn9 1 0.50000000 0.41786600 0.50000000 1.0
O O10 1 0.38116650 0.40778150 0.14424300 1.0
O O11 1 0.15132200 0.24140000 0.94558000 1.0
O O12 1 0.37386200 0.58254300 0.55511200 1.0
O O13 1 0.13466550 0.49396950 0.19912400 1.0
O O14 1 0.84867800 0.24140000 0.05442000 1.0
O O15 1 0.15030200 0.50042700 0.69565000 1.0
O O16 1 0.86533450 0.49396950 0.80087600 1.0
O O17 1 0.13740700 0.76576900 0.44219700 1.0
O O18 1 0.84969800 0.50042700 0.30435000 1.0
O O19 1 0.61883350 0.40778150 0.85575700 1.0
O O20 1 0.86259300 0.76576900 0.55780300 1.0
O O21 1 0.62613800 0.58254300 0.44488800 1.0
O O22 1 0.88116650 0.90778150 0.14424300 1.0
O O23 1 0.65132200 0.74140000 0.94558000 1.0
O O24 1 0.87386200 0.08254300 0.55511200 1.0
O O25 1 0.63466550 0.99396950 0.19912400 1.0
O O26 1 0.34867800 0.74140000 0.05442000 1.0
O O27 1 0.65030200 0.00042700 0.69565000 1.0
O O28 1 0.36533450 0.99396950 0.80087600 1.0
O O29 1 0.63740700 0.26576900 0.44219700 1.0
O O30 1 0.34969800 0.00042700 0.30435000 1.0
O O31 1 0.11883350 0.90778150 0.85575700 1.0
O O32 1 0.36259300 0.26576900 0.55780300 1.0
O O33 1 0.12613800 0.08254300 0.44488800 1.0
|
[
[
6.3560957121501565,
2.5781693442988507,
3.32628352996699
],
[
3.1026087752952862,
1.4143880559677606,
3.6465968388587835
],
[
1.4050712020778868,
5.2984164878138005,
4.933682172563483
],
[
4.050264837135969,
4.058928781310158,
6.806857447246184
],
[
3.02227874458712,
0.5472690503594754,
7.225005569080558
],
[
1.1878651291483926,
1.406265707459369,
0.5929871477143291
],
[
6.477829338044778,
4.046368792025238,
2.648272180648841
],
[
3.275141845959494,
0.29047890338253723,
2.3696998573182535
],
[
1.7747615457904102,
2.474451151614997,
3.1197552223653493
],
[
1.84845963034531,
6.06292337937022,
3.5738792463190125
],
[
4.6012225121644565,
2.327236083572016,
3.8317222171692715
],
[
5.6996061451965145,
4.269037079517785,
6.17440043441779
],
[
2.713673707971293,
0.6451503461660922,
5.140187959960389
],
[
2.851363920005269,
4.33019789736727,
5.540976047941606
],
[
6.5772161715848565,
6.485785236128242,
7.652863386877415
],
[
3.8439095841173456,
2.476270184545918,
7.4598665233306205
],
[
3.9004659026588206,
5.272656849312209,
8.0017757713916
]
] |
[
[
5.767518091312537,
0,
1.5994350958599628
],
[
1.6865086192180005,
6.663124289082163,
0.8432833958818163
],
[
0,
0,
6.92478617
]
] |
[
23,
23,
23,
23,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.231771
| 2.5092
| 0.039591
| 5
| 5
|
[
"O",
"Sn",
"V"
] |
mp-9938
|
mp-9938
|
Hf2Si
|
# generated using pymatgen
data_Hf2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32811529
_cell_length_b 5.32811529
_cell_length_c 5.32811529
_cell_angle_alpha 103.77696671
_cell_angle_beta 103.77696671
_cell_angle_gamma 121.58170583
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Si
_chemical_formula_sum 'Hf4 Si2'
_cell_volume 112.47169028
_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
Hf Hf0 1 0.65702500 0.84297500 0.50000000 1
Hf Hf1 1 0.84297500 0.34297500 0.18594900 1
Hf Hf2 1 0.34297500 0.15702500 0.50000000 1
Hf Hf3 1 0.15702500 0.65702500 0.81405100 1
Si Si4 1 0.75000000 0.75000000 0.00000000 1
Si Si5 1 0.25000000 0.25000000 0.00000000 1
|
# generated using pymatgen
data_Hf2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57696200
_cell_length_b 6.57696200
_cell_length_c 5.20023000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Si
_chemical_formula_sum 'Hf8 Si4'
_cell_volume 224.94338003
_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
Hf Hf0 1 0.84297500 0.65702500 0.00000000 1.0
Hf Hf1 1 0.84297500 0.34297500 0.50000000 1.0
Hf Hf2 1 0.15702500 0.34297500 0.00000000 1.0
Hf Hf3 1 0.15702500 0.65702500 0.50000000 1.0
Hf Hf4 1 0.34297500 0.15702500 0.50000000 1.0
Hf Hf5 1 0.34297500 0.84297500 0.00000000 1.0
Hf Hf6 1 0.65702500 0.84297500 0.50000000 1.0
Hf Hf7 1 0.65702500 0.15702500 0.00000000 1.0
Si Si8 1 0.00000000 0.00000000 0.25000000 1.0
Si Si9 1 0.00000000 0.00000000 0.75000000 1.0
Si Si10 1 0.50000000 0.50000000 0.75000000 1.0
Si Si11 1 0.50000000 0.50000000 0.25000000 1.0
|
[
[
2.691507886673172,
2.3253072131917873,
5.842149119840095
],
[
1.1347498923544352,
0.8647771019715993,
3.298485689016108
],
[
4.116977850455552,
2.3253072131917873,
3.2925268211204815
],
[
5.673735844774288,
3.785837324411976,
5.836190251944469
],
[
5.67373811431199,
4.650614426383574,
3.172133875821757
],
[
3.4042428686785238,
4.650614426383575,
7.231395615544116
]
] |
[
[
4.538990491266933,
0,
2.5377071005552816
],
[
2.2694952458617905,
4.650614426383575,
1.2688535504052956
],
[
0,
0,
5.32811529
]
] |
[
72,
72,
72,
72,
14,
14
] |
[
1,
1,
1
] | -0.72006
| 0
| 0
| 140
| 140
|
[
"Hf",
"Si"
] |
mp-22758
|
mp-22758
|
U(SiIr)2
|
# generated using pymatgen
data_U(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10490700
_cell_length_b 4.10490700
_cell_length_c 9.90075300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(SiIr)2
_chemical_formula_sum 'U2 Si4 Ir4'
_cell_volume 166.83027689
_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
U U0 1 0.00000000 0.50000000 0.25526800 1
U U1 1 0.50000000 0.00000000 0.74473200 1
Si Si2 1 0.00000000 0.50000000 0.86730800 1
Si Si3 1 0.50000000 0.00000000 0.13269200 1
Si Si4 1 0.50000000 0.50000000 0.50000000 1
Si Si5 1 0.00000000 0.00000000 0.50000000 1
Ir Ir6 1 0.50000000 0.00000000 0.37136500 1
Ir Ir7 1 0.00000000 0.50000000 0.62863500 1
Ir Ir8 1 0.50000000 0.50000000 0.00000000 1
Ir Ir9 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_U(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10490700
_cell_length_b 4.10490700
_cell_length_c 9.90075300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(SiIr)2
_chemical_formula_sum 'U2 Si4 Ir4'
_cell_volume 166.83027689
_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
U U0 1 0.00000000 0.50000000 0.25526800 1.0
U U1 1 0.50000000 0.00000000 0.74473200 1.0
Si Si2 1 0.00000000 0.50000000 0.86730800 1.0
Si Si3 1 0.50000000 0.00000000 0.13269200 1.0
Si Si4 1 0.50000000 0.50000000 0.50000000 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir6 1 0.50000000 0.00000000 0.37136500 1.0
Ir Ir7 1 0.00000000 0.50000000 0.62863500 1.0
Ir Ir8 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.256765304586891e-16,
2.0524535,
2.527345416804
],
[
2.0524535,
0,
7.373407583195999
],
[
-1.256765304586891e-16,
2.0524535,
8.587002282923999
],
[
2.0524535,
0,
1.313750717076
],
[
2.0524535,
2.0524535,
4.9503765
],
[
0,
0,
4.9503765
],
[
2.0524535,
0,
3.6767931378450003
],
[
-1.256765304586891e-16,
2.0524535,
6.2239598621550005
],
[
2.0524535,
2.0524535,
2.513530609173782e-16
],
[
0,
0,
0
]
] |
[
[
4.104907,
0,
2.513530609173782e-16
],
[
-2.513530609173782e-16,
4.104907,
2.513530609173782e-16
],
[
0,
0,
9.900753
]
] |
[
92,
92,
14,
14,
14,
14,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.800813
| 0
| 0
| 129
| 129
|
[
"Ir",
"Si",
"U"
] |
mp-36225
|
mp-36225
|
Na3ZrF7
|
# generated using pymatgen
data_Na3ZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49777023
_cell_length_b 5.49777023
_cell_length_c 6.33845010
_cell_angle_alpha 66.44740429
_cell_angle_beta 66.44740429
_cell_angle_gamma 89.80527585
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3ZrF7
_chemical_formula_sum 'Na3 Zr1 F7'
_cell_volume 158.18376040
_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 0.22659000 0.76063200 0.50871300 1
Na Na1 1 0.50780800 0.50780800 0.96713100 1
Na Na2 1 0.76063200 0.22659000 0.50871300 1
Zr Zr3 1 0.04851600 0.04851600 0.97025700 1
F F4 1 0.84395100 0.84395100 0.85537200 1
F F5 1 0.35762000 0.89900800 0.75953200 1
F F6 1 0.03600100 0.66982700 0.24220500 1
F F7 1 0.89900800 0.35762000 0.75953200 1
F F8 1 0.37637800 0.37637800 0.71702100 1
F F9 1 0.66982700 0.03600100 0.24220500 1
F F10 1 0.14866800 0.14866800 0.21931700 1
|
# generated using pymatgen
data_Na3ZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78822200
_cell_length_b 7.76179800
_cell_length_c 6.33845010
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.34320312
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3ZrF7
_chemical_formula_sum 'Na6 Zr2 F14'
_cell_volume 316.36752046
_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 0.99361100 0.76702100 0.49128700 1.0
Na Na1 1 0.00780800 0.50000000 0.03286900 1.0
Na Na2 1 0.99361100 0.23297900 0.49128700 1.0
Na Na3 1 0.49361100 0.26702100 0.49128700 1.0
Na Na4 1 0.50780800 0.00000000 0.03286900 1.0
Na Na5 1 0.49361100 0.73297900 0.49128700 1.0
Zr Zr6 1 0.54851600 0.50000000 0.02974300 1.0
Zr Zr7 1 0.04851600 0.00000000 0.02974300 1.0
F F8 1 0.34395100 0.50000000 0.14462800 1.0
F F9 1 0.12831400 0.77069400 0.24046800 1.0
F F10 1 0.85291400 0.81691300 0.75779500 1.0
F F11 1 0.12831400 0.22930600 0.24046800 1.0
F F12 1 0.87637800 0.50000000 0.28297900 1.0
F F13 1 0.85291400 0.18308700 0.75779500 1.0
F F14 1 0.64866800 0.50000000 0.78068300 1.0
F F15 1 0.84395100 0.00000000 0.14462800 1.0
F F16 1 0.62831400 0.27069400 0.24046800 1.0
F F17 1 0.35291400 0.31691300 0.75779500 1.0
F F18 1 0.62831400 0.72930600 0.24046800 1.0
F F19 1 0.37637800 0.00000000 0.28297900 1.0
F F20 1 0.35291400 0.68308700 0.75779500 1.0
F F21 1 0.14866800 0.00000000 0.78068300 1.0
|
[
[
0.4290689835213806,
3.766540173757572,
5.393238549207041
],
[
2.0832994219756418,
2.514592118863636,
8.361275754207774
],
[
3.6210425191757745,
1.1220410631839421,
5.393238549207041
],
[
0.19903852392355031,
0.2402442482961831,
6.363091107572735
],
[
3.4623374001113905,
4.179123868286999,
9.129813810711077
],
[
0.9597390255925494,
4.451758207029743,
7.574889000740856
],
[
-0.44635010193681784,
3.3168868848109376,
3.0858082199251977
],
[
4.1956196651693265,
1.7708827618864087,
7.574889000740856
],
[
1.54410342067149,
1.8637696777397315,
6.198499896495001
],
[
3.3420332428369677,
0.17827176978544992,
3.0858082199251977
],
[
0.6099154768461204,
0.7361825357757636,
2.043334841414093
]
] |
[
[
5.039771053718255,
0,
2.196858035462886
],
[
-0.9372373756831671,
4.9518560535943426,
2.196858035462886
],
[
0,
0,
6.3384501
]
] |
[
11,
11,
11,
40,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.506473
| 6.1478
| 0.011686
| 8
| 8
|
[
"F",
"Na",
"Zr"
] |
mp-1224435
|
mp-1224435
|
Hf2V3Ru
|
# generated using pymatgen
data_Hf2V3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24515347
_cell_length_b 5.24515347
_cell_length_c 8.25623000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999333
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2V3Ru
_chemical_formula_sum 'Hf4 V6 Ru2'
_cell_volume 196.71108952
_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
Hf Hf0 1 0.33333300 0.66666700 0.43954200 1
Hf Hf1 1 0.66666700 0.33333300 0.56045800 1
Hf Hf2 1 0.66666700 0.33333300 0.93954200 1
Hf Hf3 1 0.33333300 0.66666700 0.06045800 1
V V4 1 0.82928900 0.17071100 0.25000000 1
V V5 1 0.82928900 0.65857700 0.25000000 1
V V6 1 0.34142300 0.17071100 0.25000000 1
V V7 1 0.17071100 0.82928900 0.75000000 1
V V8 1 0.17071100 0.34142300 0.75000000 1
V V9 1 0.65857700 0.82928900 0.75000000 1
Ru Ru10 1 0.00000000 0.00000000 0.50000000 1
Ru Ru11 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Hf2V3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24515347
_cell_length_b 5.24515347
_cell_length_c 8.25623000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2V3Ru
_chemical_formula_sum 'Hf4 V6 Ru2'
_cell_volume 196.71107621
_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
Hf Hf0 1 0.33333333 0.66666667 0.43954200 1.0
Hf Hf1 1 0.66666667 0.33333333 0.56045800 1.0
Hf Hf2 1 0.66666667 0.33333333 0.93954200 1.0
Hf Hf3 1 0.33333333 0.66666667 0.06045800 1.0
V V4 1 0.82928900 0.17071100 0.25000000 1.0
V V5 1 0.82928900 0.65857800 0.25000000 1.0
V V6 1 0.34142200 0.17071100 0.25000000 1.0
V V7 1 0.17071100 0.82928900 0.75000000 1.0
V V8 1 0.17071100 0.34142200 0.75000000 1.0
V V9 1 0.65857800 0.82928900 0.75000000 1.0
Ru Ru10 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru11 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.6225769994003536,
1.5141453330388253,
4.627270153340001
],
[
1.656262016469486e-15,
3.0282906660776505,
3.628959846660001
],
[
1.656262016469486e-15,
3.0282906660776505,
0.49915515333999994
],
[
2.6225769994003536,
1.5141453330388253,
7.757074846660001
],
[
5.818412615561337e-16,
1.5508875836903446,
6.192172500000001
],
[
-1.2794661503894509,
3.7669876648353027,
6.192172500000001
],
[
1.2794661503894542,
3.7669876648353036,
6.192172500000002
],
[
2.622576999400353,
2.9915484154261303,
2.0640575000000014
],
[
3.9020431497898054,
0.7754483342811715,
2.0640575000000005
],
[
1.3431108490109005,
0.7754483342811722,
2.0640575000000005
],
[
0,
0,
4.128115
],
[
0,
0,
0
]
] |
[
[
5.245153998800705,
0,
1.485831200217962e-15
],
[
-2.622576999400351,
4.542435999116475,
3.2117302040360663e-16
],
[
0,
0,
8.25623
]
] |
[
72,
72,
72,
72,
23,
23,
23,
23,
23,
23,
44,
44
] |
[
1,
1,
1
] | -0.300677
| 0
| 0
| 194
| 194
|
[
"Hf",
"Ru",
"V"
] |
mp-1188721
|
mp-1188721
|
IN4
|
# generated using pymatgen
data_IN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97713500
_cell_length_b 8.99438800
_cell_length_c 9.51266100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IN4
_chemical_formula_sum 'I4 N16'
_cell_volume 511.40704138
_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
I I0 1 0.53213600 0.47825900 0.52128600 1
I I1 1 0.03213600 0.52174100 0.47871400 1
I I2 1 0.03213600 0.02174100 0.02128600 1
I I3 1 0.53213600 0.97825900 0.97871400 1
N N4 1 0.38130400 0.61666900 0.19094300 1
N N5 1 0.88130400 0.38333100 0.80905700 1
N N6 1 0.88130400 0.88333100 0.69094300 1
N N7 1 0.38130400 0.11666900 0.30905700 1
N N8 1 0.39511900 0.40021700 0.93987900 1
N N9 1 0.89511900 0.59978300 0.06012100 1
N N10 1 0.89511900 0.09978300 0.43987900 1
N N11 1 0.39511900 0.90021700 0.56012100 1
N N12 1 0.83413100 0.67353500 0.14631500 1
N N13 1 0.33413100 0.32646500 0.85368500 1
N N14 1 0.33413100 0.82646500 0.64631500 1
N N15 1 0.83413100 0.17353500 0.35368500 1
N N16 1 0.31481000 0.72895100 0.21865400 1
N N17 1 0.81481000 0.27104900 0.78134600 1
N N18 1 0.81481000 0.77104900 0.71865400 1
N N19 1 0.31481000 0.22895100 0.28134600 1
|
# generated using pymatgen
data_IN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97713500
_cell_length_b 8.99438800
_cell_length_c 9.51266100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IN4
_chemical_formula_sum 'I4 N16'
_cell_volume 511.40704138
_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
I I0 1 0.53213600 0.47825900 0.52128600 1.0
I I1 1 0.03213600 0.52174100 0.47871400 1.0
I I2 1 0.03213600 0.02174100 0.02128600 1.0
I I3 1 0.53213600 0.97825900 0.97871400 1.0
N N4 1 0.38130400 0.61666900 0.19094300 1.0
N N5 1 0.88130400 0.38333100 0.80905700 1.0
N N6 1 0.88130400 0.88333100 0.69094300 1.0
N N7 1 0.38130400 0.11666900 0.30905700 1.0
N N8 1 0.39511900 0.40021700 0.93987900 1.0
N N9 1 0.89511900 0.59978300 0.06012100 1.0
N N10 1 0.89511900 0.09978300 0.43987900 1.0
N N11 1 0.39511900 0.90021700 0.56012100 1.0
N N12 1 0.83413100 0.67353500 0.14631500 1.0
N N13 1 0.33413100 0.32646500 0.85368500 1.0
N N14 1 0.33413100 0.82646500 0.64631500 1.0
N N15 1 0.83413100 0.17353500 0.35368500 1.0
N N16 1 0.31481000 0.72895100 0.21865400 1.0
N N17 1 0.81481000 0.27104900 0.78134600 1.0
N N18 1 0.81481000 0.77104900 0.71865400 1.0
N N19 1 0.31481000 0.22895100 0.28134600 1.0
|
[
[
3.18064871036,
4.301647010492,
4.9588170020460005
],
[
0.1920812103599997,
4.692740989508001,
4.553843997954
],
[
0.19208121035999998,
0.195546989508,
0.20248650204600002
],
[
3.18064871036,
8.798841010492001,
9.310174497954
],
[
2.279105484039999,
5.546560253572,
1.8163760293230005
],
[
5.26767298404,
3.447827746428,
7.6962849706770005
],
[
5.267672984039999,
7.945021746428001,
6.572706529323001
],
[
2.2791054840399996,
1.049366253572,
2.939954470677
],
[
2.361679604065,
3.5997069821960004,
8.940750308019
],
[
5.350247104065,
5.394681017804,
0.5719106919810006
],
[
5.350247104065,
0.8974870178040001,
4.184419808019
],
[
2.3616796040649994,
8.096900982196,
5.328241191981
],
[
4.9857135946849995,
6.058035121580001,
1.3918449942150006
],
[
1.9971460946849997,
2.93635287842,
8.120816005785
],
[
1.9971460946849995,
7.4335468784200005,
6.148175494215
],
[
4.9857135946849995,
1.56084112158,
3.3644855057850007
],
[
1.8816618693499993,
6.556468126988,
2.079981378294
],
[
4.87022936935,
2.437919873012,
7.432679621706
],
[
4.87022936935,
6.935113873012001,
6.836311878294
],
[
1.8816618693499996,
2.059274126988,
2.676349121706
]
] |
[
[
5.977135,
0,
3.659939622910807e-16
],
[
-5.507474237244682e-16,
8.994388,
5.507474237244682e-16
],
[
0,
0,
9.512661
]
] |
[
53,
53,
53,
53,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.263734
| 0
| 0
| 33
| 33
|
[
"I",
"N"
] |
mp-1224771
|
mp-1224771
|
Fe3NiP4
|
# generated using pymatgen
data_Fe3NiP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24809800
_cell_length_b 5.04167200
_cell_length_c 5.64088288
_cell_angle_alpha 89.61723187
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3NiP4
_chemical_formula_sum 'Fe3 Ni1 P4'
_cell_volume 92.37216085
_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
Fe Fe0 1 0.50000000 0.99998300 0.20060800 1
Fe Fe1 1 0.00000000 0.49785000 0.70337300 1
Fe Fe2 1 0.00000000 0.99674500 0.80004700 1
Ni Ni3 1 0.50000000 0.50148400 0.30138400 1
P P4 1 0.50000000 0.70000400 0.91295500 1
P P5 1 0.50000000 0.18515200 0.58148900 1
P P6 1 0.00000000 0.29857900 0.07337200 1
P P7 1 0.00000000 0.82020300 0.42677300 1
|
# generated using pymatgen
data_Fe3NiP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04167200
_cell_length_b 3.24809800
_cell_length_c 5.64088288
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.38276813
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3NiP4
_chemical_formula_sum 'Fe3 Ni1 P4'
_cell_volume 92.37216092
_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
Fe Fe0 1 0.00001700 0.50000000 0.20060800 1.0
Fe Fe1 1 0.50215000 0.00000000 0.70337300 1.0
Fe Fe2 1 0.00325500 0.00000000 0.80004700 1.0
Ni Ni3 1 0.49851600 0.50000000 0.30138400 1.0
P P4 1 0.29999600 0.50000000 0.91295500 1.0
P P5 1 0.81484800 0.50000000 0.58148900 1.0
P P6 1 0.70142100 0.00000000 0.07337200 1.0
P P7 1 0.17979700 0.00000000 0.42677300 1.0
|
[
[
1.6240489999999999,
5.041473789154545,
1.1652866228533554
],
[
-1.53689523534306e-16,
2.509940394917304,
3.984412781203907
],
[
-3.0770164534538884e-16,
5.025149219507579,
4.546542756600651
],
[
1.6240489999999999,
2.5282614221245545,
1.716962309773816
],
[
1.6240489999999999,
3.5291118132041626,
5.173449038281327
],
[
1.624049,
0.9334548237415461,
3.286347442602797
],
[
-9.217327357105464e-17,
1.50530379265645,
0.4239392868150545
],
[
-2.53201985078655e-16,
4.135102223023717,
2.4350017359453733
]
] |
[
[
3.248098,
0,
1.9888864095084598e-16
],
[
-3.0870648495391384e-16,
5.041559495665972,
0.03368096263868
],
[
0,
0,
5.64088288
]
] |
[
26,
26,
26,
28,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.56673
| 0
| 0
| 6
| 6
|
[
"Fe",
"Ni",
"P"
] |
mp-1077362
|
mp-1077362
|
YMnNi4
|
# generated using pymatgen
data_YMnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91080568
_cell_length_b 4.91080568
_cell_length_c 4.91080568
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMnNi4
_chemical_formula_sum 'Y1 Mn1 Ni4'
_cell_volume 83.74198510
_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 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.62422400 0.62422400 0.12732700 1
Ni Ni3 1 0.62422400 0.12732700 0.62422400 1
Ni Ni4 1 0.12732700 0.62422400 0.62422400 1
Ni Ni5 1 0.62422400 0.62422400 0.62422400 1
|
# generated using pymatgen
data_YMnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94492799
_cell_length_b 6.94492799
_cell_length_c 6.94492799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMnNi4
_chemical_formula_sum 'Y4 Mn4 Ni16'
_cell_volume 334.96793965
_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 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn4 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn5 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn6 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn7 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.62422433 0.12422433 0.87577567 1.0
Ni Ni9 1 0.87577567 0.87577567 0.37577567 1.0
Ni Ni10 1 0.87577567 0.12422433 0.62422433 1.0
Ni Ni11 1 0.62422433 0.87577567 0.12422433 1.0
Ni Ni12 1 0.62422433 0.62422433 0.37577567 1.0
Ni Ni13 1 0.87577567 0.37577567 0.87577567 1.0
Ni Ni14 1 0.87577567 0.62422433 0.12422433 1.0
Ni Ni15 1 0.62422433 0.37577567 0.62422433 1.0
Ni Ni16 1 0.12422433 0.12422433 0.37577567 1.0
Ni Ni17 1 0.37577567 0.87577567 0.87577567 1.0
Ni Ni18 1 0.37577567 0.12422433 0.12422433 1.0
Ni Ni19 1 0.12422433 0.87577567 0.62422433 1.0
Ni Ni20 1 0.12422433 0.62422433 0.87577567 1.0
Ni Ni21 1 0.37577567 0.37577567 0.37577567 1.0
Ni Ni22 1 0.37577567 0.62422433 0.62422433 1.0
Ni Ni23 1 0.12422433 0.37577567 0.12422433 1.0
|
[
[
0,
0,
0
],
[
4.252882471928915,
3.007242035490343,
7.36620852
],
[
2.835252146030961,
3.499118571783286,
4.910805679999999
],
[
2.130837298812941,
1.506732510837893,
3.6907233750125195
],
[
2.130837298812941,
1.5067325108378926,
6.13088798498748
],
[
4.244081840467003,
1.5067325108378926,
4.910805679999998
]
] |
[
[
4.252882471928915,
0,
2.4554028399999996
],
[
1.4176274906429709,
4.009656047320457,
2.4554028399999996
],
[
0,
0,
4.91080568
]
] |
[
39,
25,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.266213
| 0
| 0.032561
| 216
| 216
|
[
"Mn",
"Ni",
"Y"
] |
mp-1225125
|
mp-1225125
|
Fe3Si4Ir
|
# generated using pymatgen
data_Fe3Si4Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55003085
_cell_length_b 4.55003085
_cell_length_c 4.55003025
_cell_angle_alpha 89.79462288
_cell_angle_beta 89.79462288
_cell_angle_gamma 89.79461638
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Si4Ir
_chemical_formula_sum 'Fe3 Si4 Ir1'
_cell_volume 94.19646742
_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
Fe Fe0 1 0.13889500 0.36581100 0.63421900 1
Fe Fe1 1 0.63421900 0.13889500 0.36581100 1
Fe Fe2 1 0.36581100 0.63421900 0.13889500 1
Si Si3 1 0.17094600 0.17094600 0.17094600 1
Si Si4 1 0.83391600 0.64482100 0.34424000 1
Si Si5 1 0.34424000 0.83391600 0.64482100 1
Si Si6 1 0.64482100 0.34424000 0.83391600 1
Ir Ir7 1 0.86715200 0.86715200 0.86715200 1
|
# generated using pymatgen
data_Fe3Si4Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42317197
_cell_length_b 6.42317197
_cell_length_c 7.90908313
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Si4Ir
_chemical_formula_sum 'Fe9 Si12 Ir3'
_cell_volume 282.58940308
_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
Fe Fe0 1 0.75925333 0.74542267 0.37964167 1.0
Fe Fe1 1 0.25457733 0.01383067 0.37964167 1.0
Fe Fe2 1 0.98616933 0.24074667 0.37964167 1.0
Fe Fe3 1 0.42592000 0.07875600 0.71297500 1.0
Fe Fe4 1 0.92124400 0.34716400 0.71297500 1.0
Fe Fe5 1 0.65283600 0.57408000 0.71297500 1.0
Fe Fe6 1 0.09258667 0.41208933 0.04630833 1.0
Fe Fe7 1 0.58791067 0.68049733 0.04630833 1.0
Fe Fe8 1 0.31950267 0.90741333 0.04630833 1.0
Si Si9 1 0.00000000 0.00000000 0.17094600 1.0
Si Si10 1 0.22625700 0.26341900 0.60765900 1.0
Si Si11 1 0.73658100 0.96283800 0.60765900 1.0
Si Si12 1 0.03716200 0.77374300 0.60765900 1.0
Si Si13 1 0.66666667 0.33333333 0.50427933 1.0
Si Si14 1 0.89292367 0.59675233 0.94099233 1.0
Si Si15 1 0.40324767 0.29617133 0.94099233 1.0
Si Si16 1 0.70382867 0.10707633 0.94099233 1.0
Si Si17 1 0.33333333 0.66666667 0.83761267 1.0
Si Si18 1 0.55959033 0.93008567 0.27432567 1.0
Si Si19 1 0.06991433 0.62950467 0.27432567 1.0
Si Si20 1 0.37049533 0.44040967 0.27432567 1.0
Ir Ir21 1 0.00000000 0.00000000 0.86715200 1.0
Ir Ir22 1 0.66666667 0.33333333 0.20048533 1.0
Ir Ir23 1 0.33333333 0.66666667 0.53381867 1.0
|
[
[
2.8995554323900925,
3.9180041513355777,
1.6887022354139842
],
[
3.923973722327865,
1.6642935257369067,
2.9055891323930503
],
[
1.6746108177165526,
2.885542569990139,
3.934362891427438
],
[
3.785670613331929,
3.772172979696281,
3.7992638277529793
],
[
1.6187641792411538,
0.7556776484521838,
2.9922294185325318
],
[
0.7663397107037241,
2.983690028834832,
1.6294791265111885
],
[
2.989481338901238,
1.6160547162857246,
0.772175216850312
],
[
0.6066176264030088,
0.604454759287925,
0.6087958094277667
]
] |
[
[
4.550001619063151,
0,
0.016309582288656397
],
[
0.016251741190739973,
4.549972594904893,
0.016309582288656397
],
[
0,
0,
4.55003025
]
] |
[
26,
26,
26,
14,
14,
14,
14,
77
] |
[
1,
1,
1
] | -0.516279
| 0
| 0.00646
| 146
| 146
|
[
"Fe",
"Ir",
"Si"
] |
mp-979713
|
mp-979713
|
YHgPd2
|
# generated using pymatgen
data_YHgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81514545
_cell_length_b 4.81514545
_cell_length_c 4.81514545
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHgPd2
_chemical_formula_sum 'Y1 Hg1 Pd2'
_cell_volume 78.94292848
_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 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.50000000 0.50000000 0.50000000 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_YHgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80964400
_cell_length_b 6.80964400
_cell_length_c 6.80964400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHgPd2
_chemical_formula_sum 'Y4 Hg4 Pd8'
_cell_volume 315.77171394
_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 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg4 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg5 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg6 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg7 1 0.50000000 0.00000000 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
|
[
[
0,
0,
0
],
[
2.7800255217447023,
1.9657748982973473,
4.815145449999998
],
[
4.170038282617052,
2.948662347446022,
7.222718174999999
],
[
1.3900127608723507,
0.9828874491486737,
2.4075727249999996
]
] |
[
[
4.170038282617053,
0,
2.4075727249999996
],
[
1.3900127608723498,
3.9315497965946964,
2.407572725
],
[
0,
0,
4.815145449999999
]
] |
[
39,
80,
46,
46
] |
[
1,
1,
1
] | -0.680157
| 0
| 0.015186
| 225
| 225
|
[
"Hg",
"Pd",
"Y"
] |
mp-1104320
|
mp-1104320
|
Ti4GaS8
|
# generated using pymatgen
data_Ti4GaS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05143994
_cell_length_b 7.05143994
_cell_length_c 7.05143994
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4GaS8
_chemical_formula_sum 'Ti4 Ga1 S8'
_cell_volume 247.92392345
_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
Ti Ti0 1 0.61173900 0.61173900 0.16478400 1
Ti Ti1 1 0.61173900 0.16478400 0.61173900 1
Ti Ti2 1 0.16478400 0.61173900 0.61173900 1
Ti Ti3 1 0.61173900 0.61173900 0.61173900 1
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.37365800 0.37365800 0.87902500 1
S S6 1 0.37365800 0.87902500 0.37365800 1
S S7 1 0.87902500 0.37365800 0.37365800 1
S S8 1 0.37365800 0.37365800 0.37365800 1
S S9 1 0.86667700 0.86667700 0.39996800 1
S S10 1 0.86667700 0.39996800 0.86667700 1
S S11 1 0.39996800 0.86667700 0.86667700 1
S S12 1 0.86667700 0.86667700 0.86667700 1
|
# generated using pymatgen
data_Ti4GaS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97224200
_cell_length_b 9.97224200
_cell_length_c 9.97224200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4GaS8
_chemical_formula_sum 'Ti16 Ga4 S32'
_cell_volume 991.69569304
_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 0.61173867 0.11173867 0.88826133 1.0
Ti Ti1 1 0.88826133 0.88826133 0.38826133 1.0
Ti Ti2 1 0.88826133 0.11173867 0.61173867 1.0
Ti Ti3 1 0.61173867 0.88826133 0.11173867 1.0
Ti Ti4 1 0.61173867 0.61173867 0.38826133 1.0
Ti Ti5 1 0.88826133 0.38826133 0.88826133 1.0
Ti Ti6 1 0.88826133 0.61173867 0.11173867 1.0
Ti Ti7 1 0.61173867 0.38826133 0.61173867 1.0
Ti Ti8 1 0.11173867 0.11173867 0.38826133 1.0
Ti Ti9 1 0.38826133 0.88826133 0.88826133 1.0
Ti Ti10 1 0.38826133 0.11173867 0.11173867 1.0
Ti Ti11 1 0.11173867 0.88826133 0.61173867 1.0
Ti Ti12 1 0.11173867 0.61173867 0.88826133 1.0
Ti Ti13 1 0.38826133 0.38826133 0.38826133 1.0
Ti Ti14 1 0.38826133 0.61173867 0.61173867 1.0
Ti Ti15 1 0.11173867 0.38826133 0.11173867 1.0
Ga Ga16 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga17 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga18 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga19 1 0.50000000 0.50000000 0.00000000 1.0
S S20 1 0.87365833 0.87365833 0.62634167 1.0
S S21 1 0.62634167 0.12634167 0.12634167 1.0
S S22 1 0.62634167 0.87365833 0.87365833 1.0
S S23 1 0.87365833 0.12634167 0.37365833 1.0
S S24 1 0.86667733 0.86667733 0.13332267 1.0
S S25 1 0.63332267 0.63332267 0.13332267 1.0
S S26 1 0.63332267 0.86667733 0.36667733 1.0
S S27 1 0.86667733 0.63332267 0.36667733 1.0
S S28 1 0.87365833 0.37365833 0.12634167 1.0
S S29 1 0.62634167 0.62634167 0.62634167 1.0
S S30 1 0.62634167 0.37365833 0.37365833 1.0
S S31 1 0.87365833 0.62634167 0.87365833 1.0
S S32 1 0.86667733 0.36667733 0.63332267 1.0
S S33 1 0.63332267 0.13332267 0.63332267 1.0
S S34 1 0.63332267 0.36667733 0.86667733 1.0
S S35 1 0.86667733 0.13332267 0.86667733 1.0
S S36 1 0.37365833 0.87365833 0.12634167 1.0
S S37 1 0.12634167 0.12634167 0.62634167 1.0
S S38 1 0.12634167 0.87365833 0.37365833 1.0
S S39 1 0.37365833 0.12634167 0.87365833 1.0
S S40 1 0.36667733 0.86667733 0.63332267 1.0
S S41 1 0.13332267 0.63332267 0.63332267 1.0
S S42 1 0.13332267 0.86667733 0.86667733 1.0
S S43 1 0.36667733 0.63332267 0.86667733 1.0
S S44 1 0.37365833 0.37365833 0.62634167 1.0
S S45 1 0.12634167 0.62634167 0.12634167 1.0
S S46 1 0.12634167 0.37365833 0.87365833 1.0
S S47 1 0.37365833 0.62634167 0.37365833 1.0
S S48 1 0.36667733 0.36667733 0.13332267 1.0
S S49 1 0.13332267 0.13332267 0.13332267 1.0
S S50 1 0.13332267 0.36667733 0.36667733 1.0
S S51 1 0.36667733 0.13332267 0.36667733 1.0
|
[
[
4.071154818684225,
4.808736577304671,
7.05143994
],
[
3.1613442275023123,
2.235403622824382,
5.475601770808649
],
[
3.1613442275023123,
2.235403622824382,
8.627278109191348
],
[
5.890776001048052,
2.235403622824382,
7.051439939999999
],
[
0,
0,
0
],
[
4.071146676382731,
0.6965107318818531,
7.051439939999999
],
[
5.099859296297106,
3.60614940961639,
8.83322246407899
],
[
5.099859296297106,
3.60614940961639,
5.269657415921011
],
[
2.0137214365539777,
3.60614940961639,
7.051439939999999
],
[
2.0355713026159905,
3.454670200227578,
3.5257199700000013
],
[
1.0855499555006916,
0.7676040529587441,
1.8802347285212717
],
[
1.0855499555006896,
0.767604052958746,
5.171205211478728
],
[
3.935613996846594,
0.7676040529587453,
3.5257199700000017
]
] |
[
[
6.106726121300218,
0,
3.525719969999999
],
[
2.035575373766739,
5.757476601627208,
3.5257199700000004
],
[
0,
0,
7.051439939999999
]
] |
[
22,
22,
22,
22,
31,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.54694
| 0
| 0.004522
| 216
| 216
|
[
"Ga",
"S",
"Ti"
] |
mp-1039381
|
mp-1039381
|
CeMg2
|
# generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02773837
_cell_length_b 9.02773837
_cell_length_c 5.53760700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.67630379
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg2
_chemical_formula_sum 'Ce2 Mg4'
_cell_volume 156.75241557
_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 0.11032200 0.88967800 0.25000000 1
Ce Ce1 1 0.88967800 0.11032200 0.75000000 1
Mg Mg2 1 0.44389900 0.55610100 0.25000000 1
Mg Mg3 1 0.78087600 0.21912400 0.25000000 1
Mg Mg4 1 0.21912400 0.78087600 0.75000000 1
Mg Mg5 1 0.55610100 0.44389900 0.75000000 1
|
# generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18551600
_cell_length_b 17.77224601
_cell_length_c 5.53760700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg2
_chemical_formula_sum 'Ce4 Mg8'
_cell_volume 313.50483141
_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 0.88967800 0.25000000 1.0
Ce Ce1 1 0.50000000 0.61032200 0.75000000 1.0
Ce Ce2 1 0.50000000 0.38967800 0.25000000 1.0
Ce Ce3 1 0.00000000 0.11032200 0.75000000 1.0
Mg Mg4 1 0.00000000 0.55610100 0.25000000 1.0
Mg Mg5 1 0.50000000 0.71912400 0.25000000 1.0
Mg Mg6 1 0.00000000 0.78087600 0.75000000 1.0
Mg Mg7 1 0.50000000 0.94389900 0.75000000 1.0
Mg Mg8 1 0.50000000 0.05610100 0.25000000 1.0
Mg Mg9 1 0.00000000 0.21912400 0.25000000 1.0
Mg Mg10 1 0.50000000 0.28087600 0.75000000 1.0
Mg Mg11 1 0.00000000 0.44389900 0.75000000 1.0
|
[
[
0.3459196823945514,
1.38440175,
1.9299132984733576
],
[
2.789626105340903,
4.153205250000001,
6.535806558112066
],
[
1.3918656396299796,
1.38440175,
7.765328613323042
],
[
2.448472452543709,
1.38440175,
4.632483316143119
],
[
0.6870733351917452,
4.153205250000001,
3.833236540442304
],
[
1.7436801481054736,
4.153205250000001,
0.7003912432623806
]
] |
[
[
3.135545787735452,
0,
-0.5620185134145763
],
[
2.120110882715877e-15,
5.537607,
3.3908063437429886e-16
],
[
0,
0,
9.02773837
]
] |
[
58,
58,
12,
12,
12,
12
] |
[
1,
1,
1
] | 0.046
| 0
| 0.071073
| 63
| 63
|
[
"Ce",
"Mg"
] |
mp-570291
|
mp-570291
|
DyGa3
|
# generated using pymatgen
data_DyGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27100000
_cell_length_b 4.27100000
_cell_length_c 4.27100000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGa3
_chemical_formula_sum 'Dy1 Ga3'
_cell_volume 77.90919451
_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
Ga Ga1 1 0.50000000 0.50000000 0.00000000 1
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1
Ga Ga3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_DyGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27100000
_cell_length_b 4.27100000
_cell_length_c 4.27100000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGa3
_chemical_formula_sum 'Dy1 Ga3'
_cell_volume 77.90919451
_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 1.0
Ga Ga1 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.1355,
2.1355,
2.6152332395791726e-16
],
[
2.1355,
0,
2.1355
],
[
-1.3076166197895863e-16,
2.1355,
2.1355
]
] |
[
[
4.271,
0,
2.6152332395791726e-16
],
[
-2.6152332395791726e-16,
4.271,
2.6152332395791726e-16
],
[
0,
0,
4.271
]
] |
[
66,
31,
31,
31
] |
[
1,
1,
1
] | -0.537487
| 0
| 0
| 221
| 221
|
[
"Dy",
"Ga"
] |
mp-13374
|
mp-13374
|
LaTmO3
|
# generated using pymatgen
data_LaTmO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85709000
_cell_length_b 6.05144200
_cell_length_c 8.46815100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTmO3
_chemical_formula_sum 'La4 Tm4 O12'
_cell_volume 300.14379273
_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 0.98508000 0.04789100 0.25000000 1
La La1 1 0.48508000 0.45210900 0.75000000 1
La La2 1 0.51492000 0.54789100 0.25000000 1
La La3 1 0.01492000 0.95210900 0.75000000 1
Tm Tm4 1 0.00000000 0.50000000 0.00000000 1
Tm Tm5 1 0.50000000 0.00000000 0.00000000 1
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1
Tm Tm7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.30646400 0.69521000 0.56628200 1
O O9 1 0.80646400 0.80479000 0.43371800 1
O O10 1 0.19353600 0.19521000 0.93371800 1
O O11 1 0.69353600 0.30479000 0.06628200 1
O O12 1 0.69353600 0.30479000 0.43371800 1
O O13 1 0.19353600 0.19521000 0.56628200 1
O O14 1 0.80646400 0.80479000 0.06628200 1
O O15 1 0.30646400 0.69521000 0.93371800 1
O O16 1 0.12435600 0.44545700 0.25000000 1
O O17 1 0.62435600 0.05454300 0.75000000 1
O O18 1 0.37564400 0.94545700 0.25000000 1
O O19 1 0.87564400 0.55454300 0.75000000 1
|
# generated using pymatgen
data_LaTmO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85709000
_cell_length_b 6.05144200
_cell_length_c 8.46815100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTmO3
_chemical_formula_sum 'La4 Tm4 O12'
_cell_volume 300.14379273
_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 0.98508000 0.04789100 0.25000000 1.0
La La1 1 0.48508000 0.45210900 0.75000000 1.0
La La2 1 0.51492000 0.54789100 0.25000000 1.0
La La3 1 0.01492000 0.95210900 0.75000000 1.0
Tm Tm4 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm5 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.30646400 0.69521000 0.56628200 1.0
O O9 1 0.80646400 0.80479000 0.43371800 1.0
O O10 1 0.19353600 0.19521000 0.93371800 1.0
O O11 1 0.69353600 0.30479000 0.06628200 1.0
O O12 1 0.69353600 0.30479000 0.43371800 1.0
O O13 1 0.19353600 0.19521000 0.56628200 1.0
O O14 1 0.80646400 0.80479000 0.06628200 1.0
O O15 1 0.30646400 0.69521000 0.93371800 1.0
O O16 1 0.12435600 0.44545700 0.25000000 1.0
O O17 1 0.62435600 0.05454300 0.75000000 1.0
O O18 1 0.37564400 0.94545700 0.25000000 1.0
O O19 1 0.87564400 0.55454300 0.75000000 1.0
|
[
[
5.7697022172,
0.289809608822,
2.1170377500000006
],
[
2.8411572172,
2.735911391178,
6.351113250000001
],
[
3.0159327828000007,
3.315530608822,
2.1170377500000006
],
[
0.08738778279999965,
5.761632391178,
6.351113250000001
],
[
-1.8527197688814643e-16,
3.025721,
1.8527197688814643e-16
],
[
2.928545,
0,
1.7932166302044928e-16
],
[
2.928545,
0,
4.2340755
],
[
-1.8527197688814643e-16,
3.025721,
4.2340755
],
[
1.79498722976,
4.20702299282,
4.795361484582
],
[
4.72353222976,
4.87014000718,
3.6727895154180006
],
[
1.1335577702400002,
1.18130199282,
7.906865015418001
],
[
4.06210277024,
1.84441900718,
0.5612859845820003
],
[
4.06210277024,
1.84441900718,
3.6727895154180006
],
[
1.1335577702400002,
1.18130199282,
4.795361484582
],
[
4.72353222976,
4.87014000718,
0.5612859845820006
],
[
1.79498722976,
4.20702299282,
7.906865015418002
],
[
0.7283642840399999,
2.6956571989939997,
2.11703775
],
[
3.65690928404,
0.33006380100599997,
6.351113250000001
],
[
2.2001807159599998,
5.721378198994,
2.1170377500000006
],
[
5.12872571596,
3.355784801006,
6.351113250000001
]
] |
[
[
5.85709,
0,
3.5864332604089855e-16
],
[
-3.7054395377629286e-16,
6.051442,
3.7054395377629286e-16
],
[
0,
0,
8.468151
]
] |
[
57,
57,
57,
57,
69,
69,
69,
69,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.96295
| 4.3706
| 0.020491
| 62
| 62
|
[
"La",
"O",
"Tm"
] |
mp-1519364
|
mp-1519364
|
Ba2CeBiO6
|
# generated using pymatgen
data_Ba2CeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29597459
_cell_length_b 6.29597459
_cell_length_c 6.29597459
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CeBiO6
_chemical_formula_sum 'Ba2 Ce1 Bi1 O6'
_cell_volume 176.47122599
_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
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 -0.00000000 0.00000000 1
O O4 1 0.74909768 0.25090232 0.25090232 1
O O5 1 0.25090232 0.74909768 0.74909768 1
O O6 1 0.74909768 0.25090232 0.74909768 1
O O7 1 0.25090232 0.74909768 0.25090232 1
O O8 1 0.74909768 0.74909768 0.25090232 1
O O9 1 0.25090232 0.25090232 0.74909768 1
|
# generated using pymatgen
data_Ba2CeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90385265
_cell_length_b 8.90385265
_cell_length_c 8.90385265
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CeBiO6
_chemical_formula_sum 'Ba8 Ce4 Bi4 O24'
_cell_volume 705.88490242
_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
Ce Ce8 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce10 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.25090232 0.00000000 1.0
O O17 1 0.00000000 0.74909768 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.24909768 1.0
O O19 1 0.00000000 0.50000000 0.75090232 1.0
O O20 1 0.74909768 0.00000000 0.00000000 1.0
O O21 1 0.75090232 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.75090232 0.50000000 1.0
O O23 1 0.00000000 0.24909768 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.74909768 1.0
O O25 1 0.00000000 0.00000000 0.25090232 1.0
O O26 1 0.74909768 0.50000000 0.50000000 1.0
O O27 1 0.75090232 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.25090232 0.50000000 1.0
O O29 1 0.50000000 0.74909768 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.74909768 1.0
O O31 1 0.50000000 0.50000000 0.25090232 1.0
O O32 1 0.24909768 0.00000000 0.50000000 1.0
O O33 1 0.25090232 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.75090232 0.00000000 1.0
O O35 1 0.50000000 0.24909768 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.24909768 1.0
O O37 1 0.50000000 0.00000000 0.75090232 1.0
O O38 1 0.24909768 0.50000000 0.00000000 1.0
O O39 1 0.25090232 0.00000000 0.00000000 1.0
|
[
[
5.452473936521315,
3.855481294757131,
9.443961885
],
[
1.8174913121737717,
1.2851604315857101,
3.1479872950000005
],
[
3.6349826243475434,
2.5703208631714216,
6.29597459
],
[
0,
0,
0
],
[
2.729516885782258,
3.8508427909146175,
4.7276619262920505
],
[
4.540448362912828,
1.2897989354282244,
7.86428725370795
],
[
4.540448362912828,
1.2897989354282238,
4.72766192629205
],
[
2.7295168857822585,
3.850842790914618,
7.864287253707952
],
[
5.445914101478112,
3.850842790914618,
6.295974590000001
],
[
1.8240511472169743,
1.2897989354282244,
6.295974589999999
]
] |
[
[
5.452473936521316,
0,
3.147987294999999
],
[
1.8174913121737704,
5.140641726342841,
3.1479872950000005
],
[
0,
0,
6.295974589999999
]
] |
[
56,
56,
58,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.864444
| 0
| 0.048131
| 225
| 225
|
[
"Ba",
"Bi",
"Ce",
"O"
] |
mp-1019278
|
mp-1019278
|
TbGeAu
|
# generated using pymatgen
data_TbGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48471018
_cell_length_b 4.48471018
_cell_length_c 7.38158900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000270
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGeAu
_chemical_formula_sum 'Tb2 Ge2 Au2'
_cell_volume 128.57284260
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.75005700 1
Tb Tb1 1 0.00000000 0.00000000 0.25005700 1
Ge Ge2 1 0.66666700 0.33333300 0.95591500 1
Ge Ge3 1 0.33333300 0.66666700 0.45591500 1
Au Au4 1 0.66666700 0.33333300 0.53402800 1
Au Au5 1 0.33333300 0.66666700 0.03402800 1
|
# generated using pymatgen
data_TbGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48471018
_cell_length_b 4.48471018
_cell_length_c 7.38158900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGeAu
_chemical_formula_sum 'Tb2 Ge2 Au2'
_cell_volume 128.57284592
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.75005700 1.0
Tb Tb1 1 0.00000000 0.00000000 0.25005700 1.0
Ge Ge2 1 0.66666667 0.33333333 0.95591500 1.0
Ge Ge3 1 0.33333333 0.66666667 0.45591500 1.0
Au Au4 1 0.66666667 0.33333333 0.53402800 1.0
Au Au5 1 0.33333333 0.66666667 0.03402800 1.0
|
[
[
0,
0,
1.8449764994270001
],
[
0,
0,
5.535770999427
],
[
6.751027514235878e-16,
2.5892486648832858,
0.32541735106500175
],
[
2.2423549984883993,
1.2946243324416429,
4.016211851065
],
[
6.751027514235878e-16,
2.5892486648832858,
3.439613789508001
],
[
2.2423549984883993,
1.2946243324416429,
7.130408289508002
]
] |
[
[
4.484709996976798,
0,
1.27041494662714e-15
],
[
-2.242354998488399,
3.883872997324929,
2.7460929835202753e-16
],
[
0,
0,
7.381589
]
] |
[
65,
65,
32,
32,
79,
79
] |
[
1,
1,
1
] | -0.835395
| 0
| 0
| 186
| 186
|
[
"Au",
"Ge",
"Tb"
] |
mp-864769
|
mp-864769
|
LiYb2Tl
|
# generated using pymatgen
data_LiYb2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43979934
_cell_length_b 5.43979934
_cell_length_c 5.43979934
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb2Tl
_chemical_formula_sum 'Li1 Yb2 Tl1'
_cell_volume 113.82394709
_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 0.50000000 0.50000000 0.50000000 1
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1
Yb Yb2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiYb2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69303800
_cell_length_b 7.69303800
_cell_length_c 7.69303800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb2Tl
_chemical_formula_sum 'Li4 Yb8 Tl4'
_cell_volume 455.29578894
_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 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Yb Yb4 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb5 1 0.75000000 0.25000000 0.75000000 1.0
Yb Yb6 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb7 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb8 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb9 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb10 1 0.25000000 0.75000000 0.25000000 1.0
Yb Yb11 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.140669613286549,
2.2207887810214504,
5.4397993399999995
],
[
1.5703348066432745,
1.1103943905107254,
2.7198996699999993
],
[
4.711004419929823,
3.331183171532175,
8.15969901
],
[
0,
0,
0
]
] |
[
[
4.711004419929823,
0,
2.7198996699999998
],
[
1.5703348066432743,
4.4415775620429,
2.71989967
],
[
0,
0,
5.43979934
]
] |
[
3,
70,
70,
81
] |
[
1,
1,
1
] | -0.269358
| 0
| 0
| 225
| 225
|
[
"Li",
"Yb",
"Tl"
] |
mp-23126
|
mp-23126
|
KAs4IO6
|
# generated using pymatgen
data_KAs4IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36329636
_cell_length_b 5.36329636
_cell_length_c 9.56356300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000444
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAs4IO6
_chemical_formula_sum 'K1 As4 I1 O6'
_cell_volume 238.23958635
_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
As As1 1 0.33333300 0.66666700 0.78527900 1
As As2 1 0.66666700 0.33333300 0.78527900 1
As As3 1 0.66666700 0.33333300 0.21472100 1
As As4 1 0.33333300 0.66666700 0.21472100 1
I I5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.50000000 0.50000000 0.31908300 1
O O7 1 0.00000000 0.50000000 0.68091700 1
O O8 1 0.50000000 0.50000000 0.68091700 1
O O9 1 0.50000000 0.00000000 0.68091700 1
O O10 1 0.00000000 0.50000000 0.31908300 1
O O11 1 0.50000000 0.00000000 0.31908300 1
|
# generated using pymatgen
data_KAs4IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36329636
_cell_length_b 5.36329636
_cell_length_c 9.56356300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAs4IO6
_chemical_formula_sum 'K1 As4 I1 O6'
_cell_volume 238.23959699
_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
As As1 1 0.33333333 0.66666667 0.78527900 1.0
As As2 1 0.66666667 0.33333333 0.78527900 1.0
As As3 1 0.66666667 0.33333333 0.21472100 1.0
As As4 1 0.33333333 0.66666667 0.21472100 1.0
I I5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.50000000 0.50000000 0.31908300 1.0
O O7 1 0.00000000 0.50000000 0.68091700 1.0
O O8 1 0.50000000 0.50000000 0.68091700 1.0
O O9 1 0.50000000 0.00000000 0.68091700 1.0
O O10 1 0.00000000 0.50000000 0.31908300 1.0
O O11 1 0.50000000 0.00000000 0.31908300 1.0
|
[
[
0,
0,
4.7817815
],
[
2.6816480000330416,
1.5482503332295257,
2.0534978109230018
],
[
-1.2363532420128854e-15,
3.0965006664590518,
2.0534978109230013
],
[
-1.2363532420128854e-15,
3.0965006664590518,
7.510065189077001
],
[
2.6816480000330416,
1.5482503332295257,
7.510065189077002
],
[
0,
0,
0
],
[
2.681648000033041,
4.053615893063704e-16,
6.511992627271001
],
[
-1.3408240000165212,
2.3223754998442883,
3.0515703727290004
],
[
2.681648000033041,
4.053615893063704e-16,
3.051570372729001
],
[
1.3408240000165201,
2.3223754998442887,
3.051570372729001
],
[
-1.3408240000165212,
2.3223754998442883,
6.511992627271001
],
[
1.3408240000165201,
2.3223754998442887,
6.511992627271001
]
] |
[
[
5.363296000066084,
0,
1.519298105398711e-15
],
[
-2.6816480000330425,
4.6447509996885765,
3.284071860076325e-16
],
[
0,
0,
9.563563
]
] |
[
19,
33,
33,
33,
33,
53,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.666315
| 2.4512
| 0
| 191
| 191
|
[
"As",
"I",
"K",
"O"
] |
mp-1227074
|
mp-1227074
|
CeCdIn
|
# generated using pymatgen
data_CeCdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99974596
_cell_length_b 4.99974596
_cell_length_c 7.34932100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999944
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCdIn
_chemical_formula_sum 'Ce2 Cd2 In2'
_cell_volume 159.10129946
_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 0.00000000 0.25992600 1
Ce Ce1 1 0.00000000 0.00000000 0.74007400 1
Cd Cd2 1 0.66666700 0.33333300 0.47936400 1
Cd Cd3 1 0.33333300 0.66666700 0.52063600 1
In In4 1 0.33333300 0.66666700 0.95851600 1
In In5 1 0.66666700 0.33333300 0.04148400 1
|
# generated using pymatgen
data_CeCdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99974596
_cell_length_b 4.99974596
_cell_length_c 7.34932100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCdIn
_chemical_formula_sum 'Ce2 Cd2 In2'
_cell_volume 159.10129869
_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 0.00000000 0.25992600 1.0
Ce Ce1 1 0.00000000 0.00000000 0.74007400 1.0
Cd Cd2 1 0.66666667 0.33333333 0.47936400 1.0
Cd Cd3 1 0.33333333 0.66666667 0.52063600 1.0
In In4 1 0.33333333 0.66666667 0.95851600 1.0
In In5 1 0.66666667 0.33333333 0.04148400 1.0
|
[
[
0,
0,
5.439041389754001
],
[
0,
0,
1.9102796102459998
],
[
1.9983826447204335e-15,
2.886604667741288,
3.8263210881560012
],
[
2.499873001159917,
1.4433023338706445,
3.5229999118440016
],
[
2.499873001159917,
1.4433023338706445,
0.3048792323640016
],
[
1.9983826447204335e-15,
2.886604667741288,
7.044441767636001
]
] |
[
[
4.999746002319834,
0,
1.4163127727251504e-15
],
[
-2.4998730011599157,
4.329907001611933,
3.0614614432319556e-16
],
[
0,
0,
7.349321
]
] |
[
58,
58,
48,
48,
49,
49
] |
[
1,
1,
1
] | -0.301227
| 0
| 0.011527
| 164
| 164
|
[
"Cd",
"Ce",
"In"
] |
mp-971705
|
mp-971705
|
Tm2MgTl
|
# generated using pymatgen
data_Tm2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28166198
_cell_length_b 5.28166198
_cell_length_c 5.28166198
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2MgTl
_chemical_formula_sum 'Tm2 Mg1 Tl1'
_cell_volume 104.18298867
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.25000000 0.25000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46939800
_cell_length_b 7.46939800
_cell_length_c 7.46939800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2MgTl
_chemical_formula_sum 'Tm8 Mg4 Tl4'
_cell_volume 416.73195536
_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
Tm Tm0 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.5740534488824185,
3.2343442112144727,
7.922492970000001
],
[
1.5246844829608064,
1.0781147370714914,
2.6408309900000004
],
[
3.0493689659216123,
2.156229474142982,
5.28166198
],
[
0,
0,
0
]
] |
[
[
4.5740534488824185,
0,
2.640830990000001
],
[
1.524684482960806,
4.312458948285964,
2.6408309900000004
],
[
0,
0,
5.28166198
]
] |
[
69,
69,
12,
81
] |
[
1,
1,
1
] | -0.19275
| 0
| 0.025275
| 225
| 225
|
[
"Tm",
"Mg",
"Tl"
] |
mvc-6611
|
mvc-6611
|
SnO2
|
# generated using pymatgen
data_SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81974883
_cell_length_b 5.81974883
_cell_length_c 5.81974883
_cell_angle_alpha 112.12975327
_cell_angle_beta 108.16399253
_cell_angle_gamma 108.15307558
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnO2
_chemical_formula_sum 'Sn4 O8'
_cell_volume 151.49050869
_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
Sn Sn0 1 0.50359900 0.75000000 0.75359900 1
Sn Sn1 1 0.49640100 0.25000000 0.24640100 1
Sn Sn2 1 0.00000000 0.50000000 0.00000000 1
Sn Sn3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.30649600 0.50272200 0.30921800 1
O O5 1 0.18944500 0.94350500 0.24594000 1
O O6 1 0.30649600 0.99727700 0.80377300 1
O O7 1 0.80243500 0.55649500 0.24594000 1
O O8 1 0.19756500 0.44350500 0.75406000 1
O O9 1 0.81055500 0.05649500 0.75406000 1
O O10 1 0.69350400 0.00272300 0.19622700 1
O O11 1 0.69350400 0.49727800 0.69078200 1
|
# generated using pymatgen
data_SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49779400
_cell_length_b 6.82804200
_cell_length_c 6.82894000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnO2
_chemical_formula_sum 'Sn8 O16'
_cell_volume 302.98101678
_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
Sn Sn0 1 0.50000000 0.25359900 0.75000000 1.0
Sn Sn1 1 0.00000000 0.24640100 0.75000000 1.0
Sn Sn2 1 0.25000000 0.25000000 0.25000000 1.0
Sn Sn3 1 0.75000000 0.25000000 0.25000000 1.0
Sn Sn4 1 0.00000000 0.75359900 0.25000000 1.0
Sn Sn5 1 0.50000000 0.74640100 0.25000000 1.0
Sn Sn6 1 0.75000000 0.75000000 0.75000000 1.0
Sn Sn7 1 0.25000000 0.75000000 0.75000000 1.0
O O8 1 0.24727800 0.55649600 0.25000000 1.0
O O9 1 0.00000000 0.24594000 0.44350500 1.0
O O10 1 0.75272200 0.55649600 0.25000000 1.0
O O11 1 0.00000000 0.24594000 0.05649500 1.0
O O12 1 0.50000000 0.25406000 0.44350500 1.0
O O13 1 0.50000000 0.25406000 0.05649500 1.0
O O14 1 0.74727800 0.94350400 0.25000000 1.0
O O15 1 0.25272200 0.94350400 0.25000000 1.0
O O16 1 0.74727800 0.05649600 0.75000000 1.0
O O17 1 0.50000000 0.74594000 0.94350500 1.0
O O18 1 0.25272200 0.05649600 0.75000000 1.0
O O19 1 0.50000000 0.74594000 0.55649500 1.0
O O20 1 0.00000000 0.75406000 0.94350500 1.0
O O21 1 0.00000000 0.75406000 0.55649500 1.0
O O22 1 0.24727800 0.44350400 0.75000000 1.0
O O23 1 0.75272200 0.44350400 0.75000000 1.0
|
[
[
3.441659130460356,
1.1768374480810746,
-1.7995567217311217
],
[
-0.8141087079289492,
3.5305123442432236,
3.991887252022066
],
[
5.529739981269827,
2.193417170315566e-16,
1.0956384398629793
],
[
1.3137752112657037,
2.3536748961621488,
1.0961652651454725
],
[
1.7019953775494077,
0.012813406134706991,
4.127674250352276
],
[
1.1960250518725741,
0.26594172651736164,
1.2114668062491531
],
[
3.001463576764427,
2.34085678267765,
2.333716393139664
],
[
0.07284867074521799,
2.0877331696447876,
2.762048109514831
],
[
2.5547017517861885,
2.61961662267951,
-0.5697175792238864
],
[
1.431525370658833,
4.441408065806935,
0.9808637240417907
],
[
-0.37391315423302096,
2.366493009646648,
-0.14138586284871968
],
[
0.925555044981999,
4.694536386189591,
-1.9353437200613317
]
] |
[
[
5.529739981269827,
0,
-1.8142359751370207
],
[
-2.9021895587384208,
4.7073497923242975,
-1.8131823245720353
],
[
0,
0,
5.81974883
]
] |
[
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.107118
| 0.6484
| 0.000364
| 74
| 74
|
[
"O",
"Sn"
] |
mp-1220744
|
mp-1220744
|
NaYTi2O6
|
# generated using pymatgen
data_NaYTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33532700
_cell_length_b 5.54697800
_cell_length_c 7.64367600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYTi2O6
_chemical_formula_sum 'Na2 Y2 Ti4 O12'
_cell_volume 226.21414400
_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 0.49456100 0.71547700 0.50000000 1
Na Na1 1 0.99456100 0.28452300 0.00000000 1
Y Y2 1 0.01659600 0.18049500 0.50000000 1
Y Y3 1 0.51659600 0.81950500 0.00000000 1
Ti Ti4 1 0.51221800 0.26459700 0.75267200 1
Ti Ti5 1 0.01221800 0.73540300 0.25267200 1
Ti Ti6 1 0.51221800 0.26459700 0.24732800 1
Ti Ti7 1 0.01221800 0.73540300 0.74732800 1
O O8 1 0.92302500 0.77209700 0.50000000 1
O O9 1 0.59887200 0.27564200 0.50000000 1
O O10 1 0.09887200 0.72435800 0.00000000 1
O O11 1 0.42302500 0.22790300 0.00000000 1
O O12 1 0.19223400 0.44588200 0.69868400 1
O O13 1 0.27902100 0.96348000 0.29000200 1
O O14 1 0.77902100 0.03652000 0.20999800 1
O O15 1 0.69223400 0.55411800 0.80131600 1
O O16 1 0.77902100 0.03652000 0.79000200 1
O O17 1 0.69223400 0.55411800 0.19868400 1
O O18 1 0.19223400 0.44588200 0.30131600 1
O O19 1 0.27902100 0.96348000 0.70999800 1
|
# generated using pymatgen
data_NaYTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33532700
_cell_length_b 5.54697800
_cell_length_c 7.64367600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYTi2O6
_chemical_formula_sum 'Na2 Y2 Ti4 O12'
_cell_volume 226.21414400
_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 0.49456100 0.71547700 0.50000000 1.0
Na Na1 1 0.99456100 0.28452300 0.00000000 1.0
Y Y2 1 0.01659600 0.18049500 0.50000000 1.0
Y Y3 1 0.51659600 0.81950500 0.00000000 1.0
Ti Ti4 1 0.51221800 0.26459700 0.24732800 1.0
Ti Ti5 1 0.01221800 0.73540300 0.74732800 1.0
Ti Ti6 1 0.51221800 0.26459700 0.75267200 1.0
Ti Ti7 1 0.01221800 0.73540300 0.25267200 1.0
O O8 1 0.92302500 0.77209700 0.50000000 1.0
O O9 1 0.59887200 0.27564200 0.50000000 1.0
O O10 1 0.09887200 0.72435800 0.00000000 1.0
O O11 1 0.42302500 0.22790300 0.00000000 1.0
O O12 1 0.19223400 0.44588200 0.30131600 1.0
O O13 1 0.27902100 0.96348000 0.70999800 1.0
O O14 1 0.77902100 0.03652000 0.79000200 1.0
O O15 1 0.69223400 0.55411800 0.19868400 1.0
O O16 1 0.77902100 0.03652000 0.20999800 1.0
O O17 1 0.69223400 0.55411800 0.80131600 1.0
O O18 1 0.19223400 0.44588200 0.69868400 1.0
O O19 1 0.27902100 0.96348000 0.29000200 1.0
|
[
[
2.6386446564469996,
3.9687351785060003,
3.8218380000000005
],
[
5.306308156447001,
1.5782428214940003,
4.2155716593511134e-16
],
[
0.08854508689199996,
1.00120179411,
3.821838
],
[
2.756208586892,
4.54577620589,
4.471176151951563e-16
],
[
2.732850525286,
1.4677137378660001,
5.753180902272001
],
[
0.06518702528599975,
4.079264262134,
1.9313429022720003
],
[
2.732850525286,
1.4677137378660001,
1.8904950977280002
],
[
0.06518702528599975,
4.079264262134,
5.712333097728
],
[
4.924640204175001,
4.282805072866,
3.8218380000000005
],
[
3.195177951144,
1.528980109876,
3.8218380000000005
],
[
0.5275144511439999,
4.017997890124,
2.7833235696093234e-16
],
[
2.256976704175,
1.264172927134,
2.1560823126507248e-16
],
[
1.0256312505179999,
2.473297644596,
5.3405141223840005
],
[
1.488668274867,
5.34440236344,
2.2166813273520005
],
[
4.156331774867,
0.20257563656,
1.6051566726480002
],
[
3.6932947505180005,
3.073680355404,
6.124999877616001
],
[
4.156331774867,
0.20257563656,
6.038519327352001
],
[
3.6932947505180005,
3.073680355404,
1.5186761223840004
],
[
1.0256312505179999,
2.473297644596,
2.303161877616
],
[
1.488668274867,
5.34440236344,
5.426994672648001
]
] |
[
[
5.335327,
0,
3.2669455664772257e-16
],
[
-3.3965444263203934e-16,
5.546978,
3.3965444263203934e-16
],
[
0,
0,
7.643676
]
] |
[
11,
11,
39,
39,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.429511
| 2.3324
| 0.012351
| 31
| 31
|
[
"Na",
"O",
"Ti",
"Y"
] |
mp-1217300
|
mp-1217300
|
ThAl2Fe3
|
# generated using pymatgen
data_ThAl2Fe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10378105
_cell_length_b 5.10378105
_cell_length_c 4.12260500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.93361070
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThAl2Fe3
_chemical_formula_sum 'Th1 Al2 Fe3'
_cell_volume 95.73984422
_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
Th Th0 1 0.50000000 0.50000000 0.00000000 1
Al Al1 1 0.00000000 0.50000000 0.50000000 1
Al Al2 1 0.50000000 0.00000000 0.50000000 1
Fe Fe3 1 0.16010900 0.83989100 0.00000000 1
Fe Fe4 1 0.83989100 0.16010900 0.00000000 1
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_ThAl2Fe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33847800
_cell_length_b 8.70028601
_cell_length_c 4.12260500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThAl2Fe3
_chemical_formula_sum 'Th2 Al4 Fe6'
_cell_volume 191.47968878
_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
Th Th0 1 0.50000000 0.00000000 0.00000000 1.0
Th Th1 1 0.00000000 0.50000000 0.00000000 1.0
Al Al2 1 0.25000000 0.25000000 0.50000000 1.0
Al Al3 1 0.25000000 0.75000000 0.50000000 1.0
Al Al4 1 0.75000000 0.75000000 0.50000000 1.0
Al Al5 1 0.75000000 0.25000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.33989100 0.00000000 1.0
Fe Fe7 1 0.50000000 0.66010900 0.00000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe9 1 0.00000000 0.83989100 0.00000000 1.0
Fe Fe10 1 0.00000000 0.16010900 0.00000000 1.0
Fe Fe11 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
4.122605,
2.275091987269725,
1.3959918698204605
],
[
2.0613025,
2.275091987269725,
3.9478823948204607
],
[
2.0613025,
0,
2.551890525
],
[
4.122605,
3.821658568559914,
-1.1244964746603483
],
[
-4.460931532651822e-17,
0.7285254059795369,
3.9164802143012687
],
[
2.0613025,
0,
1.2621837543497184e-16
]
] |
[
[
4.122605,
0,
2.524367508699437e-16
],
[
-2.78618411997566e-16,
4.550183974539451,
-2.31179731035908
],
[
0,
0,
5.10378105
]
] |
[
90,
13,
13,
26,
26,
26
] |
[
1,
1,
1
] | -0.299134
| 0
| 0
| 65
| 65
|
[
"Al",
"Fe",
"Th"
] |
mp-1216215
|
mp-1216215
|
Y4NiSn8
|
# generated using pymatgen
data_Y4NiSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41201500
_cell_length_b 4.40294200
_cell_length_c 16.90872900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4NiSn8
_chemical_formula_sum 'Y4 Ni1 Sn8'
_cell_volume 328.46636811
_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 0.25000000 0.00000000 0.09840900 1
Y Y1 1 0.25000000 0.50000000 0.60329800 1
Y Y2 1 0.75000000 0.50000000 0.39713500 1
Y Y3 1 0.75000000 0.00000000 0.89898100 1
Ni Ni4 1 0.25000000 0.00000000 0.31031700 1
Sn Sn5 1 0.25000000 0.00000000 0.45586900 1
Sn Sn6 1 0.25000000 0.50000000 0.93643700 1
Sn Sn7 1 0.75000000 0.50000000 0.05774100 1
Sn Sn8 1 0.75000000 0.00000000 0.57088400 1
Sn Sn9 1 0.25000000 0.50000000 0.23707000 1
Sn Sn10 1 0.25000000 0.00000000 0.74663800 1
Sn Sn11 1 0.75000000 0.00000000 0.23794300 1
Sn Sn12 1 0.75000000 0.50000000 0.75437700 1
|
# generated using pymatgen
data_Y4NiSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40294200
_cell_length_b 4.41201500
_cell_length_c 16.90872900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4NiSn8
_chemical_formula_sum 'Y4 Ni1 Sn8'
_cell_volume 328.46636811
_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 0.00000000 0.00000000 0.90159100 1.0
Y Y1 1 0.50000000 0.00000000 0.39670200 1.0
Y Y2 1 0.50000000 0.50000000 0.60286500 1.0
Y Y3 1 0.00000000 0.50000000 0.10101900 1.0
Ni Ni4 1 0.00000000 0.00000000 0.68968300 1.0
Sn Sn5 1 0.00000000 0.00000000 0.54413100 1.0
Sn Sn6 1 0.50000000 0.00000000 0.06356300 1.0
Sn Sn7 1 0.50000000 0.50000000 0.94225900 1.0
Sn Sn8 1 0.00000000 0.50000000 0.42911600 1.0
Sn Sn9 1 0.50000000 0.00000000 0.76293000 1.0
Sn Sn10 1 0.00000000 0.00000000 0.25336200 1.0
Sn Sn11 1 0.00000000 0.50000000 0.76205700 1.0
Sn Sn12 1 0.50000000 0.50000000 0.24562300 1.0
|
[
[
-2.026185017827541e-16,
3.30901125,
15.244757887839002
],
[
2.201471,
3.30901125,
6.707726611758001
],
[
2.201471,
1.10300375,
10.193680908585
],
[
-6.753950059425137e-17,
1.10300375,
1.7081028948509978
],
[
-2.026185017827541e-16,
3.30901125,
11.661662942907002
],
[
-2.026185017827541e-16,
3.30901125,
9.200563619498999
],
[
2.201471,
3.30901125,
1.074769541427001
],
[
2.201471,
1.10300375,
15.932402078811
],
[
-6.753950059425137e-17,
1.10300375,
7.2558061535639995
],
[
2.201471,
3.30901125,
12.90017661597
],
[
-2.026185017827541e-16,
3.30901125,
4.284029396897998
],
[
-6.753950059425137e-17,
1.10300375,
12.885415295553
],
[
2.201471,
1.10300375,
4.153172743167001
]
] |
[
[
4.402942,
0,
2.696024413565723e-16
],
[
-2.701580023770055e-16,
4.412015,
2.701580023770055e-16
],
[
0,
0,
16.908729
]
] |
[
39,
39,
39,
39,
28,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.579775
| 0
| 0.023371
| 25
| 25
|
[
"Ni",
"Sn",
"Y"
] |
mvc-11726
|
mvc-11726
|
CaLa2MoO6
|
# generated using pymatgen
data_CaLa2MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84165641
_cell_length_b 5.84165641
_cell_length_c 5.84165653
_cell_angle_alpha 61.75978024
_cell_angle_beta 61.75978024
_cell_angle_gamma 61.75977915
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLa2MoO6
_chemical_formula_sum 'Ca1 La2 Mo1 O6'
_cell_volume 146.51709821
_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 0.50000000 1
La La1 1 0.76573200 0.76573200 0.76573200 1
La La2 1 0.23426800 0.23426800 0.23426800 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.78483800 0.34399600 0.12759700 1
O O5 1 0.12759700 0.78483800 0.34399600 1
O O6 1 0.34399600 0.12759700 0.78483800 1
O O7 1 0.21516200 0.65600400 0.87240300 1
O O8 1 0.65600400 0.87240300 0.21516200 1
O O9 1 0.87240300 0.21516200 0.65600400 1
|
# generated using pymatgen
data_CaLa2MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99634408
_cell_length_b 5.99634408
_cell_length_c 14.11581109
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLa2MoO6
_chemical_formula_sum 'Ca3 La6 Mo3 O18'
_cell_volume 439.55129153
_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
Ca Ca0 1 0.33333333 0.66666667 0.16666667 1.0
Ca Ca1 1 1.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.66666667 0.33333333 0.83333333 1.0
La La3 1 0.33333333 0.66666667 0.43239867 1.0
La La4 1 0.33333333 0.66666667 0.90093467 1.0
La La5 1 0.00000000 0.00000000 0.76573200 1.0
La La6 1 0.00000000 0.00000000 0.23426800 1.0
La La7 1 0.66666667 0.33333333 0.09906533 1.0
La La8 1 0.66666667 0.33333333 0.56760133 1.0
Mo Mo9 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo10 1 0.66666667 0.33333333 0.33333333 1.0
Mo Mo11 1 0.33333333 0.66666667 0.66666667 1.0
O O12 1 0.69936100 0.95788000 0.08547700 1.0
O O13 1 0.04212000 0.74148100 0.08547700 1.0
O O14 1 0.25851900 0.30063900 0.08547700 1.0
O O15 1 0.96730567 0.37545333 0.24785633 1.0
O O16 1 0.40814767 0.03269433 0.24785633 1.0
O O17 1 0.62454667 0.59185233 0.24785633 1.0
O O18 1 0.36602767 0.29121333 0.41881033 1.0
O O19 1 0.70878667 0.07481433 0.41881033 1.0
O O20 1 0.92518567 0.63397233 0.41881033 1.0
O O21 1 0.63397233 0.70878667 0.58118967 1.0
O O22 1 0.07481433 0.36602767 0.58118967 1.0
O O23 1 0.29121333 0.92518567 0.58118967 1.0
O O24 1 0.03269433 0.62454667 0.75214367 1.0
O O25 1 0.37545333 0.40814767 0.75214367 1.0
O O26 1 0.59185233 0.96730567 0.75214367 1.0
O O27 1 0.30063900 0.04212000 0.91452300 1.0
O O28 1 0.74148100 0.69936100 0.91452300 1.0
O O29 1 0.95788000 0.25851900 0.91452300 1.0
|
[
[
3.399645433269663,
2.4368254260287645,
5.684920707466575
],
[
1.5928562727224347,
1.1417404378098128,
2.6635900085935593
],
[
5.2064345938168906,
3.7319104142477157,
8.70625140633959
],
[
0,
0,
0
],
[
3.7316687210513204,
1.0486244646304008,
7.504262038475425
],
[
2.549340751431134,
4.2517876242875445,
6.838280247497281
],
[
5.574023304398652,
3.1971344535531476,
5.481560740020869
],
[
3.067622145488005,
3.825026387427127,
3.865579376457722
],
[
1.2252675621406748,
1.6765163985043812,
5.888280674912279
],
[
4.2499501151081915,
0.6218632277699838,
4.531561167435869
]
] |
[
[
5.146332925685362,
0,
2.764092442466574
],
[
1.6529579408539634,
4.873650852057529,
2.7640924424665743
],
[
0,
0,
5.84165653
]
] |
[
20,
57,
57,
42,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.169545
| 1.4213
| 0.077216
| 148
| 148
|
[
"Ca",
"La",
"Mo",
"O"
] |
mp-1080033
|
mp-1080033
|
SiNiPd
|
# generated using pymatgen
data_SiNiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12699001
_cell_length_b 6.12699001
_cell_length_c 3.48715100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000011
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiNiPd
_chemical_formula_sum 'Si3 Ni3 Pd3'
_cell_volume 113.36936894
_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
Si Si0 1 0.66666700 0.33333300 0.00000000 1
Si Si1 1 0.33333300 0.66666700 0.00000000 1
Si Si2 1 0.00000000 0.00000000 0.50000000 1
Ni Ni3 1 0.74664200 0.74664200 0.00000000 1
Ni Ni4 1 0.25335800 0.00000000 0.00000000 1
Ni Ni5 1 0.00000000 0.25335800 0.00000000 1
Pd Pd6 1 0.40007100 0.40007100 0.50000000 1
Pd Pd7 1 0.59992900 0.00000000 0.50000000 1
Pd Pd8 1 0.00000000 0.59992900 0.50000000 1
|
# generated using pymatgen
data_SiNiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12699001
_cell_length_b 6.12699001
_cell_length_c 3.48715100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiNiPd
_chemical_formula_sum 'Si3 Ni3 Pd3'
_cell_volume 113.36936906
_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
Si Si0 1 0.66666667 0.33333333 0.00000000 1.0
Si Si1 1 0.33333333 0.66666667 0.00000000 1.0
Si Si2 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.74664200 0.74664200 0.00000000 1.0
Ni Ni4 1 0.25335800 0.00000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.25335800 0.00000000 1.0
Pd Pd6 1 0.40007100 0.40007100 0.50000000 1.0
Pd Pd7 1 0.59992900 0.00000000 0.50000000 1.0
Pd Pd8 1 0.00000000 0.59992900 0.50000000 1.0
|
[
[
6.771626456457199e-16,
1.7687096638373276,
3.0634950083956793
],
[
1.3543252912914402e-15,
3.5374193276746557,
6.7913575850603316e-9
],
[
1.7435755,
0,
1.067632077573373e-16
],
[
3.4871510000000003,
1.3443502290314924,
5.350829045104177
],
[
3.487151000000001,
3.96177876248049,
2.2873340451292794
],
[
3.43783144280409e-32,
8.4044397866647e-17,
1.5523219349535802
],
[
1.743575500000001,
3.1833006597487925,
-1.837879488743146
],
[
1.7435755000000008,
2.12282833176319,
1.225615514220893
],
[
1.743575500000002,
5.306128991511984,
0.6122639948963264
]
] |
[
[
3.487151,
0,
2.135264155146746e-16
],
[
2.03148793693716e-15,
5.306128991511984,
-3.063494994812964
],
[
0,
0,
6.12699001
]
] |
[
14,
14,
14,
28,
28,
28,
46,
46,
46
] |
[
1,
1,
1
] | -0.598983
| 0
| 0
| 189
| 189
|
[
"Ni",
"Pd",
"Si"
] |
mp-755056
|
mp-755056
|
CaPbI4
|
# generated using pymatgen
data_CaPbI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56889296
_cell_length_b 7.56889296
_cell_length_c 4.76919100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.49305211
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPbI4
_chemical_formula_sum 'Ca1 Pb1 I4'
_cell_volume 273.20796888
_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 0.50000000 1
Pb Pb1 1 0.00000000 0.00000000 0.00000000 1
I I2 1 0.79589800 0.20410200 0.50000000 1
I I3 1 0.30723600 0.30723600 0.00000000 1
I I4 1 0.69276400 0.69276400 0.00000000 1
I I5 1 0.20410200 0.79589800 0.50000000 1
|
# generated using pymatgen
data_CaPbI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65787599
_cell_length_b 10.74998799
_cell_length_c 4.76919100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPbI4
_chemical_formula_sum 'Ca2 Pb2 I8'
_cell_volume 546.41593711
_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 0.50000000 0.00000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb2 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb3 1 0.50000000 0.50000000 0.00000000 1.0
I I4 1 0.50000000 0.70410200 0.50000000 1.0
I I5 1 0.30723600 0.00000000 0.00000000 1.0
I I6 1 0.69276400 0.00000000 0.00000000 1.0
I I7 1 0.50000000 0.29589800 0.50000000 1.0
I I8 1 0.00000000 0.20410200 0.50000000 1.0
I I9 1 0.80723600 0.50000000 0.00000000 1.0
I I10 1 0.19276400 0.50000000 0.00000000 1.0
I I11 1 0.00000000 0.79589800 0.50000000 1.0
|
[
[
2.3845954999999996,
3.7843063567923,
3.81701268834202
],
[
0,
0,
0
],
[
2.3845954999999996,
6.023843721516556,
6.075905529252073
],
[
-3.210572268593825e-16,
5.243262417913721,
2.3705577909702624
],
[
-1.423866398244845e-16,
2.325350295670878,
5.263467585713777
],
[
2.3845955,
1.544768992068044,
1.558119847431966
]
] |
[
[
4.769191,
0,
2.9202872463361825e-16
],
[
-4.634438666838672e-16,
7.5686127135846,
0.06513241668403999
],
[
0,
0,
7.56889296
]
] |
[
20,
82,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.357507
| 2.6786
| 0.050239
| 65
| 65
|
[
"Ca",
"I",
"Pb"
] |
mp-1111232
|
mp-1111232
|
K2NaNdBr6
|
# generated using pymatgen
data_K2NaNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15655733
_cell_length_b 8.15655733
_cell_length_c 8.15655733
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaNdBr6
_chemical_formula_sum 'K2 Na1 Nd1 Br6'
_cell_volume 383.71226526
_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Nd Nd3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75077100 0.24922900 0.24922900 1
Br Br5 1 0.24922900 0.24922900 0.75077100 1
Br Br6 1 0.24922900 0.75077100 0.75077100 1
Br Br7 1 0.24922900 0.75077100 0.24922900 1
Br Br8 1 0.75077100 0.24922900 0.75077100 1
Br Br9 1 0.75077100 0.75077100 0.24922900 1
|
# generated using pymatgen
data_K2NaNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.53511400
_cell_length_b 11.53511400
_cell_length_c 11.53511400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaNdBr6
_chemical_formula_sum 'K8 Na4 Nd4 Br24'
_cell_volume 1534.84906040
_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 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Nd Nd12 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd13 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd14 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24922900 0.00000000 1.0
Br Br17 1 0.74922900 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75077100 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74922900 1.0
Br Br20 1 0.00000000 0.50000000 0.25077100 1.0
Br Br21 1 0.75077100 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74922900 0.50000000 1.0
Br Br23 1 0.74922900 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25077100 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24922900 1.0
Br Br26 1 0.00000000 0.00000000 0.75077100 1.0
Br Br27 1 0.75077100 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24922900 0.50000000 1.0
Br Br29 1 0.24922900 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75077100 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24922900 1.0
Br Br32 1 0.50000000 0.50000000 0.75077100 1.0
Br Br33 1 0.25077100 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74922900 0.00000000 1.0
Br Br35 1 0.24922900 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25077100 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74922900 1.0
Br Br38 1 0.50000000 0.00000000 0.25077100 1.0
Br Br39 1 0.25077100 0.50000000 0.00000000 1.0
|
[
[
2.3545952850680587,
1.664950293021496,
4.078278665000001
],
[
7.063785855204175,
4.9948508790644865,
12.234835995
],
[
4.709190570136118,
3.329900586042991,
8.156557329999998
],
[
0,
0,
0
],
[
3.5282621416725126,
4.999985585768164,
6.111129291798568
],
[
2.347333713208908,
1.6598155863178174,
8.156557329999998
],
[
5.890118998599721,
1.6598155863178174,
10.201985368201429
],
[
3.5282621416725126,
4.999985585768164,
10.201985368201427
],
[
5.8901189985997195,
1.6598155863178174,
6.111129291798568
],
[
7.071047427063324,
4.999985585768166,
8.15655733
]
] |
[
[
7.0637858552041735,
0,
4.078278664999999
],
[
2.3545952850680596,
6.659801172085982,
4.078278664999999
],
[
0,
0,
8.15655733
]
] |
[
19,
19,
11,
60,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.065153
| 4.0289
| 0.066038
| 225
| 225
|
[
"Br",
"K",
"Na",
"Nd"
] |
mp-849466
|
mp-849466
|
Mn3O5F
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44909500
_cell_length_b 5.46224984
_cell_length_c 7.10944602
_cell_angle_alpha 72.60025969
_cell_angle_beta 72.61389556
_cell_angle_gamma 72.17775714
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 187.16363959
_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
Mn Mn0 1 0.65257700 0.66732600 0.84256300 1
Mn Mn1 1 0.35953500 0.31563900 0.66807400 1
Mn Mn2 1 0.65106800 0.65846300 0.33311800 1
Mn Mn3 1 0.33168200 0.33151100 0.16193700 1
Mn Mn4 1 0.00771600 0.02263400 0.50208600 1
Mn Mn5 1 0.99815000 0.00548400 0.99148000 1
O O6 1 0.35696300 0.97535400 0.33145800 1
O O7 1 0.56695500 0.56237600 0.62926200 1
O O8 1 0.23316900 0.23458800 0.95751600 1
O O9 1 0.11186700 0.10848000 0.70000900 1
O O10 1 0.76469400 0.76565400 0.03928800 1
O O11 1 0.42793000 0.43303300 0.37389000 1
O O12 1 0.96947000 0.36614400 0.32817100 1
O O13 1 0.64863200 0.02329800 0.66517600 1
O O14 1 0.30122500 0.69411500 0.00302000 1
O O15 1 0.69041900 0.30774700 0.00140700 1
F F16 1 0.03539100 0.63514200 0.66691300 1
F F17 1 0.89255600 0.89301300 0.30463400 1
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44909500
_cell_length_b 5.46224984
_cell_length_c 7.10944602
_cell_angle_alpha 72.60025969
_cell_angle_beta 72.61389556
_cell_angle_gamma 72.17775714
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 187.16363976
_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
Mn Mn0 1 0.65257700 0.66732600 0.84256300 1.0
Mn Mn1 1 0.35953500 0.31563900 0.66807400 1.0
Mn Mn2 1 0.65106800 0.65846300 0.33311800 1.0
Mn Mn3 1 0.33168200 0.33151100 0.16193700 1.0
Mn Mn4 1 0.00771600 0.02263400 0.50208600 1.0
Mn Mn5 1 0.99815000 0.00548400 0.99148000 1.0
O O6 1 0.35696300 0.97535400 0.33145800 1.0
O O7 1 0.56695500 0.56237600 0.62926200 1.0
O O8 1 0.23316900 0.23458800 0.95751600 1.0
O O9 1 0.11186700 0.10848000 0.70000900 1.0
O O10 1 0.76469400 0.76565400 0.03928800 1.0
O O11 1 0.42793000 0.43303300 0.37389000 1.0
O O12 1 0.96947000 0.36614400 0.32817100 1.0
O O13 1 0.64863200 0.02329800 0.66517600 1.0
O O14 1 0.30122500 0.69411500 0.00302000 1.0
O O15 1 0.69041900 0.30774700 0.00140700 1.0
F F16 1 0.03539100 0.63514200 0.66691300 1.0
F F17 1 0.89255600 0.89301300 0.30463400 1.0
|
[
[
4.221239975078377,
3.378381011195669,
8.14272674530474
],
[
2.261149615478517,
1.5979428405199103,
5.850614013937651
],
[
4.20239934677037,
3.3335115007881213,
4.503921072985943
],
[
2.135997620675074,
1.6782958664917706,
2.232834462480198
],
[
0.0681993756685929,
0.11458608807000292,
3.6190874635368306
],
[
5.197323303425562,
0.027763104487757182,
8.6830595041719
],
[
3.0660816145107117,
4.937792672237768,
4.530859226127339
],
[
3.645814094028672,
2.847064852189448,
6.315435006581746
],
[
1.5034933643661788,
1.187616913853753,
7.570242372399944
],
[
0.7162821800233024,
0.5491870121867065,
5.336015110197842
],
[
4.926229706914114,
3.876172867153398,
2.7750500673577023
],
[
2.7624281307120837,
2.192257553910823,
4.062245016378705
],
[
5.495543880894665,
1.8536276676815036,
4.509708368414465
],
[
3.401876721827913,
0.11794763099120473,
5.823217039046535
],
[
2.4273888737842984,
3.5140020553463853,
1.6457129928588317
],
[
3.972003957967594,
1.5579890803781562,
1.6368488330217725
],
[
0.971864750504935,
3.2154474308101877,
5.836455533775684
],
[
5.749105551143877,
4.52093603718554,
5.077732933386406
]
] |
[
[
5.200141242077277,
0,
1.6282405784993799
],
[
1.2403943556032795,
5.062564640364183,
1.6334118951758076
],
[
0,
0,
7.10944602
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.943718
| 0
| 0.055861
| 1
| 1
|
[
"F",
"Mn",
"O"
] |
mp-1220810
|
mp-1220810
|
Nb10(SnGe)3
|
# generated using pymatgen
data_Nb10(SnGe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.56328620
_cell_length_b 7.94967848
_cell_length_c 7.88231144
_cell_angle_alpha 83.70326660
_cell_angle_beta 48.42054663
_cell_angle_gamma 47.87618677
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb10(SnGe)3
_chemical_formula_sum 'Nb10 Sn3 Ge3'
_cell_volume 292.50876462
_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
Nb Nb0 1 0.06916800 0.28196300 0.71803700 1
Nb Nb1 1 0.93630300 0.72281900 0.27718100 1
Nb Nb2 1 0.57395400 0.22054300 0.77945700 1
Nb Nb3 1 0.42042600 0.78448100 0.21551900 1
Nb Nb4 1 0.77945700 0.42604600 0.57395400 1
Nb Nb5 1 0.21551900 0.57957400 0.42042600 1
Nb Nb6 1 0.71803700 0.93083200 0.06916800 1
Nb Nb7 1 0.27718100 0.06369700 0.93630300 1
Nb Nb8 1 0.75683300 0.24316700 0.25475000 1
Nb Nb9 1 0.25475000 0.74525000 0.75683300 1
Sn Sn10 1 0.83372400 0.16627600 0.83372400 1
Sn Sn11 1 0.66835300 0.67064300 0.32935700 1
Sn Sn12 1 0.32935700 0.33164700 0.66835300 1
Ge Ge13 1 0.74943400 0.75056600 0.74943400 1
Ge Ge14 1 0.24943400 0.25056600 0.24943400 1
Ge Ge15 1 0.16807100 0.83192900 0.16807100 1
|
# generated using pymatgen
data_Nb10(SnGe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24313000
_cell_length_b 14.86717600
_cell_length_c 15.00996800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb10(SnGe)3
_chemical_formula_sum 'Nb40 Sn12 Ge12'
_cell_volume 1170.03505877
_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
Nb Nb0 1 0.00000000 0.60639750 0.32443450 1.0
Nb Nb1 1 0.00000000 0.89325800 0.17043900 1.0
Nb Nb2 1 0.50000000 0.82329450 0.10275150 1.0
Nb Nb3 1 0.50000000 0.68202750 0.39754650 1.0
Nb Nb4 1 0.00000000 0.82329450 0.39724850 1.0
Nb Nb5 1 0.00000000 0.68202750 0.10245350 1.0
Nb Nb6 1 0.50000000 0.60639750 0.17556550 1.0
Nb Nb7 1 0.50000000 0.89325800 0.32956100 1.0
Nb Nb8 1 0.75104150 0.99420850 0.00000000 1.0
Nb Nb9 1 0.24895850 0.99420850 0.00000000 1.0
Nb Nb10 1 0.00000000 0.10639750 0.82443450 1.0
Nb Nb11 1 0.00000000 0.39325800 0.67043900 1.0
Nb Nb12 1 0.50000000 0.32329450 0.60275150 1.0
Nb Nb13 1 0.50000000 0.18202750 0.89754650 1.0
Nb Nb14 1 0.00000000 0.32329450 0.89724850 1.0
Nb Nb15 1 0.00000000 0.18202750 0.60245350 1.0
Nb Nb16 1 0.50000000 0.10639750 0.67556550 1.0
Nb Nb17 1 0.50000000 0.39325800 0.82956100 1.0
Nb Nb18 1 0.75104150 0.49420850 0.50000000 1.0
Nb Nb19 1 0.24895850 0.49420850 0.50000000 1.0
Nb Nb20 1 0.50000000 0.10639750 0.32443450 1.0
Nb Nb21 1 0.50000000 0.39325800 0.17043900 1.0
Nb Nb22 1 0.00000000 0.32329450 0.10275150 1.0
Nb Nb23 1 0.00000000 0.18202750 0.39754650 1.0
Nb Nb24 1 0.50000000 0.32329450 0.39724850 1.0
Nb Nb25 1 0.50000000 0.18202750 0.10245350 1.0
Nb Nb26 1 0.00000000 0.10639750 0.17556550 1.0
Nb Nb27 1 0.00000000 0.39325800 0.32956100 1.0
Nb Nb28 1 0.25104150 0.49420850 0.00000000 1.0
Nb Nb29 1 0.74895850 0.49420850 0.00000000 1.0
Nb Nb30 1 0.50000000 0.60639750 0.82443450 1.0
Nb Nb31 1 0.50000000 0.89325800 0.67043900 1.0
Nb Nb32 1 0.00000000 0.82329450 0.60275150 1.0
Nb Nb33 1 0.00000000 0.68202750 0.89754650 1.0
Nb Nb34 1 0.50000000 0.82329450 0.89724850 1.0
Nb Nb35 1 0.50000000 0.68202750 0.60245350 1.0
Nb Nb36 1 0.00000000 0.60639750 0.67556550 1.0
Nb Nb37 1 0.00000000 0.89325800 0.82956100 1.0
Nb Nb38 1 0.25104150 0.99420850 0.50000000 1.0
Nb Nb39 1 0.74895850 0.99420850 0.50000000 1.0
Sn Sn40 1 0.50000000 0.66627600 0.00000000 1.0
Sn Sn41 1 0.50000000 0.50114500 0.33050200 1.0
Sn Sn42 1 0.00000000 0.50114500 0.16949800 1.0
Sn Sn43 1 0.50000000 0.16627600 0.50000000 1.0
Sn Sn44 1 0.50000000 0.00114500 0.83050200 1.0
Sn Sn45 1 0.00000000 0.00114500 0.66949800 1.0
Sn Sn46 1 0.00000000 0.16627600 0.00000000 1.0
Sn Sn47 1 0.00000000 0.00114500 0.33050200 1.0
Sn Sn48 1 0.50000000 0.00114500 0.16949800 1.0
Sn Sn49 1 0.00000000 0.66627600 0.50000000 1.0
Sn Sn50 1 0.00000000 0.50114500 0.83050200 1.0
Sn Sn51 1 0.50000000 0.50114500 0.66949800 1.0
Ge Ge52 1 0.75000000 0.75056600 0.25000000 1.0
Ge Ge53 1 0.25000000 0.75056600 0.25000000 1.0
Ge Ge54 1 0.00000000 0.83192900 0.00000000 1.0
Ge Ge55 1 0.75000000 0.25056600 0.75000000 1.0
Ge Ge56 1 0.25000000 0.25056600 0.75000000 1.0
Ge Ge57 1 0.00000000 0.33192900 0.50000000 1.0
Ge Ge58 1 0.25000000 0.25056600 0.25000000 1.0
Ge Ge59 1 0.75000000 0.25056600 0.25000000 1.0
Ge Ge60 1 0.50000000 0.33192900 0.00000000 1.0
Ge Ge61 1 0.25000000 0.75056600 0.75000000 1.0
Ge Ge62 1 0.75000000 0.75056600 0.75000000 1.0
Ge Ge63 1 0.50000000 0.83192900 0.50000000 1.0
|
[
[
0.8690204770707348,
1.5818303585347908,
5.461857352489069
],
[
6.581109244210073,
5.846635899684435,
5.008716917266219
],
[
4.441233156788117,
4.806476231559255,
3.1850493541286027
],
[
2.9820461776643126,
2.706234879467955,
7.362391872195026
],
[
5.458439357609711,
4.806476231559257,
8.222682444909765
],
[
1.9677900792533394,
2.7062348794679534,
2.3163132645638154
],
[
4.080815780890665,
1.5818303585347917,
4.216847785988409
],
[
3.3185632692222096,
5.846635899684435,
6.39901488018228
],
[
3.7072219366979096,
7.347484750543396,
1.2949692122299152
],
[
6.192450575341183,
7.347484750543398,
2.163084107518986
],
[
4.9498362582823985,
2.4720545566928824,
1.7290266636004616
],
[
3.3139054760078053,
0.017022916520806616,
6.412349165436006
],
[
1.6359307834061543,
0.01702291652080579,
3.2663559754332576
],
[
2.474918127985886,
3.7252088217921324,
4.83935256760068
],
[
4.949836257700768,
3.7252088217921324,
5.703865900345534
],
[
2.4749181274244516,
4.9348468627373245,
0.8645133289734356
]
] |
[
[
4.9498362594297625,
0,
1.7290266654897097
],
[
2.4749181262647024,
7.433588000351467,
0.8645133270637918
],
[
0,
0,
7.949678475405572
]
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
50,
50,
50,
32,
32,
32
] |
[
1,
1,
1
] | -0.314131
| 0
| 0.004076
| 42
| 42
|
[
"Ge",
"Nb",
"Sn"
] |
mp-1212831
|
mp-1212831
|
DySiRh
|
# generated using pymatgen
data_DySiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26024500
_cell_length_b 6.93366200
_cell_length_c 7.38183300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySiRh
_chemical_formula_sum 'Dy4 Si4 Rh4'
_cell_volume 218.05269481
_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 0.25000000 0.49850900 0.18921300 1
Dy Dy1 1 0.75000000 0.50149100 0.81078700 1
Dy Dy2 1 0.75000000 0.00149100 0.68921300 1
Dy Dy3 1 0.25000000 0.99850900 0.31078700 1
Si Si4 1 0.25000000 0.79613800 0.89575700 1
Si Si5 1 0.75000000 0.20386200 0.10424300 1
Si Si6 1 0.75000000 0.70386200 0.39575700 1
Si Si7 1 0.25000000 0.29613800 0.60424300 1
Rh Rh8 1 0.25000000 0.65398200 0.56965100 1
Rh Rh9 1 0.75000000 0.34601800 0.43034900 1
Rh Rh10 1 0.75000000 0.84601800 0.06965100 1
Rh Rh11 1 0.25000000 0.15398200 0.93034900 1
|
# generated using pymatgen
data_DySiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26024500
_cell_length_b 6.93366200
_cell_length_c 7.38183300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySiRh
_chemical_formula_sum 'Dy4 Si4 Rh4'
_cell_volume 218.05269481
_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 0.25000000 0.49850900 0.81078700 1.0
Dy Dy1 1 0.75000000 0.50149100 0.18921300 1.0
Dy Dy2 1 0.75000000 0.00149100 0.31078700 1.0
Dy Dy3 1 0.25000000 0.99850900 0.68921300 1.0
Si Si4 1 0.25000000 0.79613800 0.10424300 1.0
Si Si5 1 0.75000000 0.20386200 0.89575700 1.0
Si Si6 1 0.75000000 0.70386200 0.60424300 1.0
Si Si7 1 0.25000000 0.29613800 0.39575700 1.0
Rh Rh8 1 0.25000000 0.65398200 0.43034900 1.0
Rh Rh9 1 0.75000000 0.34601800 0.56965100 1.0
Rh Rh10 1 0.75000000 0.84601800 0.93034900 1.0
Rh Rh11 1 0.25000000 0.15398200 0.06965100 1.0
|
[
[
1.0650612499999998,
3.456492909958,
1.3967387674290004
],
[
3.19518375,
3.477169090042,
5.985094232571001
],
[
3.19518375,
0.010338090042,
5.0876552674290005
],
[
1.0650612499999996,
6.9233239099579995,
2.294177732571
],
[
1.0650612499999996,
5.520151797356,
6.612328582581001
],
[
3.19518375,
1.4135102026439998,
0.7695044174190003
],
[
3.1951837499999995,
4.880341202644,
2.921412082581001
],
[
1.0650612499999998,
2.053320797356,
4.460420917419
],
[
1.0650612499999998,
4.534490142084,
4.205068550283
],
[
3.19518375,
2.399171857916,
3.1767644497170004
],
[
3.1951837499999995,
5.866002857916,
0.5141520502830006
],
[
1.06506125,
1.067659142084,
6.867680949717
]
] |
[
[
4.260245,
0,
2.608647701416758e-16
],
[
-4.2456434873348174e-16,
6.933662,
4.2456434873348174e-16
],
[
0,
0,
7.381833
]
] |
[
66,
66,
66,
66,
14,
14,
14,
14,
45,
45,
45,
45
] |
[
1,
1,
1
] | -1.025408
| 0
| 0
| 62
| 62
|
[
"Dy",
"Rh",
"Si"
] |
mp-2606
|
mp-2606
|
BaPd5
|
# generated using pymatgen
data_BaPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60707355
_cell_length_b 5.60707355
_cell_length_c 4.42110200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999464
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPd5
_chemical_formula_sum 'Ba1 Pd5'
_cell_volume 120.37427794
_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 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.00000000 0.50000000 0.50000000 1
Pd Pd2 1 0.33333300 0.66666700 0.00000000 1
Pd Pd3 1 0.66666700 0.33333300 0.00000000 1
Pd Pd4 1 0.50000000 0.00000000 0.50000000 1
Pd Pd5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_BaPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60707355
_cell_length_b 5.60707355
_cell_length_c 4.42110200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPd5
_chemical_formula_sum 'Ba1 Pd5'
_cell_volume 120.37427163
_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 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.33333333 0.66666667 0.00000000 1.0
Pd Pd3 1 0.66666667 0.33333333 0.00000000 1.0
Pd Pd4 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.210551,
1.8098050736652446e-16,
2.803536775
],
[
4.421102000000001,
3.237245598305102,
-3.028431772320423e-7
],
[
6.197008584204979e-16,
1.6186227991525506,
2.8035366235784123
],
[
2.210551000000001,
2.427934198728826,
1.4017681603676175
],
[
2.210551000000001,
2.4279341987288263,
-1.4017686146323827
]
] |
[
[
4.421102,
0,
2.707144206501981e-16
],
[
1.8591025752614937e-15,
4.855868397457653,
-2.803537229264766
],
[
0,
0,
5.60707355
]
] |
[
56,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.339088
| 0
| 0
| 191
| 191
|
[
"Ba",
"Pd"
] |
mp-1111112
|
mp-1111112
|
K2LiGaF6
|
# generated using pymatgen
data_K2LiGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73351877
_cell_length_b 5.73351877
_cell_length_c 5.73351877
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiGaF6
_chemical_formula_sum 'K2 Li1 Ga1 F6'
_cell_volume 133.27500799
_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.76150600 0.23849400 0.23849400 1
F F5 1 0.23849400 0.23849400 0.76150600 1
F F6 1 0.23849400 0.76150600 0.76150600 1
F F7 1 0.23849400 0.76150600 0.23849400 1
F F8 1 0.76150600 0.23849400 0.76150600 1
F F9 1 0.76150600 0.76150600 0.23849400 1
|
# generated using pymatgen
data_K2LiGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10842000
_cell_length_b 8.10842000
_cell_length_c 8.10842000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiGaF6
_chemical_formula_sum 'K8 Li4 Ga4 F24'
_cell_volume 533.10003290
_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 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 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
F F16 1 0.00000000 0.23849400 0.00000000 1.0
F F17 1 0.73849400 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.76150600 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73849400 1.0
F F20 1 0.00000000 0.50000000 0.26150600 1.0
F F21 1 0.76150600 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.73849400 0.50000000 1.0
F F23 1 0.73849400 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.26150600 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23849400 1.0
F F26 1 0.00000000 0.00000000 0.76150600 1.0
F F27 1 0.76150600 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.23849400 0.50000000 1.0
F F29 1 0.23849400 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.76150600 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23849400 1.0
F F32 1 0.50000000 0.50000000 0.76150600 1.0
F F33 1 0.26150600 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.73849400 0.00000000 1.0
F F35 1 0.23849400 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.26150600 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73849400 1.0
F F38 1 0.50000000 0.00000000 0.26150600 1.0
F F39 1 0.26150600 0.50000000 0.00000000 1.0
|
[
[
1.6551243026316365,
1.1703496180974866,
2.8667593850000013
],
[
4.965372907894908,
3.5110488542924574,
8.600278155000002
],
[
3.3102486052632716,
2.3406992361949728,
5.73351877
],
[
0,
0,
0
],
[
2.4445987334952934,
3.564913025115776,
4.23416921053238
],
[
1.5789488617273177,
1.1164854472741672,
5.733518770000001
],
[
4.175898477031249,
1.1164854472741683,
7.23286832946762
],
[
2.4445987334952943,
3.564913025115776,
7.23286832946762
],
[
4.17589847703125,
1.1164854472741679,
4.234169210532381
],
[
5.041548348799227,
3.5649130251157763,
5.7335187700000025
]
] |
[
[
4.965372907894909,
0,
2.866759385
],
[
1.6551243026316351,
4.681398472389942,
2.8667593850000004
],
[
0,
0,
5.73351877
]
] |
[
19,
19,
3,
31,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.110233
| 6.133
| 0
| 225
| 225
|
[
"F",
"Ga",
"K",
"Li"
] |
mp-861994
|
mp-861994
|
Ho2TlCd
|
# generated using pymatgen
data_Ho2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31262335
_cell_length_b 5.31262335
_cell_length_c 5.31262335
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2TlCd
_chemical_formula_sum 'Ho2 Tl1 Cd1'
_cell_volume 106.02592830
_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 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ho2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51318399
_cell_length_b 7.51318399
_cell_length_c 7.51318399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2TlCd
_chemical_formula_sum 'Ho8 Tl4 Cd4'
_cell_volume 424.10371207
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.75000000 0.25000000 0.75000000 1.0
Ho Ho1 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho2 1 0.75000000 0.75000000 0.25000000 1.0
Ho Ho3 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho4 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho5 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho6 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho7 1 0.25000000 0.75000000 0.25000000 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
Cd Cd12 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.600866781838387,
3.2533041007738497,
7.968935024999999
],
[
1.5336222606127954,
1.0844347002579493,
2.656311674999998
],
[
0,
0,
0
],
[
3.067244521225591,
2.168869400515899,
5.312623349999998
]
] |
[
[
4.600866781838388,
0,
2.6563116749999995
],
[
1.5336222606127954,
4.337738801031801,
2.656311675
],
[
0,
0,
5.31262335
]
] |
[
67,
67,
81,
48
] |
[
1,
1,
1
] | -0.331035
| 0
| 0
| 225
| 225
|
[
"Ho",
"Tl",
"Cd"
] |
mp-1211387
|
mp-1211387
|
LaNiAs
|
# generated using pymatgen
data_LaNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19830854
_cell_length_b 4.19830854
_cell_length_c 16.41781100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000845
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNiAs
_chemical_formula_sum 'La4 Ni4 As4'
_cell_volume 250.60778066
_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 0.25000000 1
La La1 1 0.00000000 0.00000000 0.75000000 1
La La2 1 0.00000000 0.00000000 0.00000000 1
La La3 1 0.00000000 0.00000000 0.50000000 1
Ni Ni4 1 0.33333300 0.66666700 0.12839800 1
Ni Ni5 1 0.66666700 0.33333300 0.87160200 1
Ni Ni6 1 0.66666700 0.33333300 0.62839800 1
Ni Ni7 1 0.33333300 0.66666700 0.37160200 1
As As8 1 0.33333300 0.66666700 0.62357100 1
As As9 1 0.66666700 0.33333300 0.37642900 1
As As10 1 0.66666700 0.33333300 0.12357100 1
As As11 1 0.33333300 0.66666700 0.87642900 1
|
# generated using pymatgen
data_LaNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19830854
_cell_length_b 4.19830854
_cell_length_c 16.41781100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNiAs
_chemical_formula_sum 'La4 Ni4 As4'
_cell_volume 250.60780246
_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 0.25000000 1.0
La La1 1 0.00000000 0.00000000 0.75000000 1.0
La La2 1 0.00000000 0.00000000 0.00000000 1.0
La La3 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni4 1 0.33333333 0.66666667 0.12839800 1.0
Ni Ni5 1 0.66666667 0.33333333 0.87160200 1.0
Ni Ni6 1 0.66666667 0.33333333 0.62839800 1.0
Ni Ni7 1 0.33333333 0.66666667 0.37160200 1.0
As As8 1 0.33333333 0.66666667 0.62357100 1.0
As As9 1 0.66666667 0.33333333 0.37642900 1.0
As As10 1 0.66666667 0.33333333 0.12357100 1.0
As As11 1 0.33333333 0.66666667 0.87642900 1.0
|
[
[
0,
0,
12.31335825
],
[
0,
0,
4.10445275
],
[
0,
0,
0
],
[
0,
0,
8.2089055
],
[
2.0991540018924324,
1.2119473344523735,
14.309796903222
],
[
-6.104661224475346e-16,
2.4238946689047474,
2.108014096778001
],
[
-6.104661224475346e-16,
2.4238946689047474,
6.100891403222002
],
[
2.0991540018924324,
1.2119473344523735,
10.316919596778002
],
[
2.0991540018924324,
1.2119473344523735,
6.180140176919001
],
[
-6.104661224475346e-16,
2.4238946689047474,
10.237670823081
],
[
-6.104661224475346e-16,
2.4238946689047474,
14.389045676919
],
[
2.0991540018924324,
1.2119473344523735,
2.0287653230810023
]
] |
[
[
4.198308003784865,
0,
1.1892838649874997e-15
],
[
-2.0991540018924337,
3.6358420033571197,
2.570722557671999e-16
],
[
0,
0,
16.417811
]
] |
[
57,
57,
57,
57,
28,
28,
28,
28,
33,
33,
33,
33
] |
[
1,
1,
1
] | -1.071652
| 0
| 0
| 194
| 194
|
[
"As",
"La",
"Ni"
] |
mp-1700
|
mp-1700
|
AlN
|
# generated using pymatgen
data_AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11229090
_cell_length_b 3.11229090
_cell_length_c 3.11229090
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlN
_chemical_formula_sum 'Al1 N1'
_cell_volume 21.31697376
_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
Al Al0 1 0.00000000 0.00000000 0.00000000 1
N N1 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40144400
_cell_length_b 4.40144400
_cell_length_c 4.40144400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlN
_chemical_formula_sum 'Al4 N4'
_cell_volume 85.26789510
_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
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.00000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.00000000 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.00000000 1.0
N N4 1 0.75000000 0.25000000 0.25000000 1.0
N N5 1 0.75000000 0.75000000 0.75000000 1.0
N N6 1 0.25000000 0.25000000 0.75000000 1.0
N N7 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.6953229833671344,
1.9058811590268563,
4.668436349999999
]
] |
[
[
2.6953229833671344,
0,
1.5561454499999996
],
[
0.898440994455712,
2.541174878702475,
1.5561454499999994
],
[
0,
0,
3.1122908999999996
]
] |
[
13,
7
] |
[
1,
1,
1
] | -1.563053
| 3.4683
| 0.021344
| 216
| 216
|
[
"Al",
"N"
] |
mp-752562
|
mp-752562
|
MnNiO2
|
# generated using pymatgen
data_MnNiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09443700
_cell_length_b 3.09443700
_cell_length_c 4.37408700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNiO2
_chemical_formula_sum 'Mn1 Ni1 O2'
_cell_volume 41.88424655
_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 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_MnNiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09443700
_cell_length_b 3.09443700
_cell_length_c 4.37408700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNiO2
_chemical_formula_sum 'Mn1 Ni1 O2'
_cell_volume 41.88424655
_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 0.50000000 0.50000000 0.50000000 1.0
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.5472185,
1.5472185,
2.1870435
],
[
0,
0,
0
],
[
1.5472185,
1.5472185,
1.894796183606569e-16
],
[
0,
0,
2.1870435
]
] |
[
[
3.094437,
0,
1.894796183606569e-16
],
[
-1.894796183606569e-16,
3.094437,
1.894796183606569e-16
],
[
0,
0,
4.374087
]
] |
[
25,
28,
8,
8
] |
[
1,
1,
1
] | -1.52943
| 0
| 0.07267
| 123
| 123
|
[
"Mn",
"Ni",
"O"
] |
mp-861955
|
mp-861955
|
LiPm2Ge
|
# generated using pymatgen
data_LiPm2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15851509
_cell_length_b 5.15851509
_cell_length_c 5.15851509
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPm2Ge
_chemical_formula_sum 'Li1 Pm2 Ge1'
_cell_volume 97.06420855
_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 0.00000000 0.00000000 0.00000000 1
Pm Pm1 1 0.25000000 0.25000000 0.25000000 1
Pm Pm2 1 0.75000000 0.75000000 0.75000000 1
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiPm2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29524200
_cell_length_b 7.29524200
_cell_length_c 7.29524200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPm2Ge
_chemical_formula_sum 'Li4 Pm8 Ge4'
_cell_volume 388.25683453
_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 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Pm Pm4 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm5 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm6 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm7 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm8 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm9 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm10 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm11 1 0.25000000 0.75000000 0.25000000 1.0
Ge Ge12 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.46740511374537,
3.1589324502368106,
7.737772635000001
],
[
1.489135037915123,
1.0529774834122694,
2.5792575449999995
],
[
2.9782700758302467,
2.1059549668245405,
5.15851509
]
] |
[
[
4.46740511374537,
0,
2.5792575450000004
],
[
1.4891350379151234,
4.211909933649081,
2.5792575450000004
],
[
0,
0,
5.15851509
]
] |
[
3,
61,
61,
32
] |
[
1,
1,
1
] | -0.426732
| 0
| 0
| 225
| 225
|
[
"Li",
"Pm",
"Ge"
] |
mp-1030461
|
mp-1030461
|
TeMoS
|
# generated using pymatgen
data_TeMoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35923985
_cell_length_b 3.35923985
_cell_length_c 38.27030800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999697
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMoS
_chemical_formula_sum 'Te4 Mo4 S4'
_cell_volume 374.00260630
_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
Te Te0 1 0.33333300 0.66666700 0.33128000 1
Te Te1 1 0.66666700 0.33333300 0.66872000 1
Te Te2 1 0.66666700 0.33333300 0.76766400 1
Te Te3 1 0.33333300 0.66666700 0.23233600 1
Mo Mo4 1 0.33333300 0.66666700 0.71816500 1
Mo Mo5 1 0.33333300 0.66666700 0.09393000 1
Mo Mo6 1 0.66666700 0.33333300 0.90607000 1
Mo Mo7 1 0.66666700 0.33333300 0.28183500 1
S S8 1 0.33333300 0.66666700 0.94564500 1
S S9 1 0.66666700 0.33333300 0.05435500 1
S S10 1 0.66666700 0.33333300 0.13350200 1
S S11 1 0.33333300 0.66666700 0.86649800 1
|
# generated using pymatgen
data_TeMoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35923985
_cell_length_b 3.35923985
_cell_length_c 38.27030800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMoS
_chemical_formula_sum 'Te4 Mo4 S4'
_cell_volume 374.00259571
_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
Te Te0 1 0.33333333 0.66666667 0.33128000 1.0
Te Te1 1 0.66666667 0.33333333 0.66872000 1.0
Te Te2 1 0.66666667 0.33333333 0.76766400 1.0
Te Te3 1 0.33333333 0.66666667 0.23233600 1.0
Mo Mo4 1 0.33333333 0.66666667 0.71816500 1.0
Mo Mo5 1 0.33333333 0.66666667 0.09393000 1.0
Mo Mo6 1 0.66666667 0.33333333 0.90607000 1.0
Mo Mo7 1 0.66666667 0.33333333 0.28183500 1.0
S S8 1 0.33333333 0.66666667 0.94564500 1.0
S S9 1 0.66666667 0.33333333 0.05435500 1.0
S S10 1 0.66666667 0.33333333 0.13350200 1.0
S S11 1 0.33333333 0.66666667 0.86649800 1.0
|
[
[
1.6796200019239622,
0.9697290010309852,
25.59212036576
],
[
5.418169615246318e-16,
1.9394580020619712,
12.67818763424
],
[
5.418169615246318e-16,
1.9394580020619712,
8.891570279488
],
[
1.6796200019239622,
0.9697290010309852,
29.378737720512
],
[
1.6796200019239622,
0.9697290010309852,
10.78591225518
],
[
1.6796200019239622,
0.9697290010309852,
34.67557796956
],
[
5.418169615246318e-16,
1.9394580020619712,
3.5947300304399987
],
[
5.418169615246318e-16,
1.9394580020619712,
27.48439574482
],
[
1.6796200019239622,
0.9697290010309852,
2.080182591339998
],
[
5.418169615246318e-16,
1.9394580020619712,
36.19012540866
],
[
5.418169615246318e-16,
1.9394580020619712,
33.161145341384
],
[
1.6796200019239622,
0.9697290010309852,
5.109162658616001
]
] |
[
[
3.359240003847923,
0,
9.515952454167779e-16
],
[
-1.6796200019239607,
2.9091870030929563,
2.0569411649353674e-16
],
[
0,
0,
38.270308
]
] |
[
52,
52,
52,
52,
42,
42,
42,
42,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.801631
| 0.3008
| 0.077503
| 164
| 164
|
[
"Mo",
"S",
"Te"
] |
mp-19107
|
mp-19107
|
LiMnVO4
|
# generated using pymatgen
data_LiMnVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30230089
_cell_length_b 6.42921100
_cell_length_c 5.30230026
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.92650721
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnVO4
_chemical_formula_sum 'Li2 Mn2 V2 O8'
_cell_volume 166.47479414
_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 0.33794200 0.75000000 0.66205800 1
Li Li1 1 0.66205700 0.25000100 0.33794300 1
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
V V4 1 0.64472000 0.75000000 0.35528000 1
V V5 1 0.35528100 0.25000100 0.64471900 1
O O6 1 0.24094400 0.25000100 0.28135500 1
O O7 1 0.75905500 0.75000000 0.71864300 1
O O8 1 0.28135500 0.75000000 0.24094300 1
O O9 1 0.71864400 0.25000100 0.75905500 1
O O10 1 0.75622600 0.53005100 0.24377400 1
O O11 1 0.24377300 0.03005200 0.75622700 1
O O12 1 0.24377300 0.46994800 0.75622700 1
O O13 1 0.75622600 0.96994900 0.24377400 1
|
# generated using pymatgen
data_LiMnVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85874182
_cell_length_b 8.83927089
_cell_length_c 6.42921100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnVO4
_chemical_formula_sum 'Li4 Mn4 V4 O16'
_cell_volume 332.94958874
_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 0.00000000 0.16205750 0.75000000 1.0
Li Li1 1 0.00000000 0.83794250 0.25000000 1.0
Li Li2 1 0.50000000 0.66205750 0.75000000 1.0
Li Li3 1 0.50000000 0.33794250 0.25000000 1.0
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn7 1 0.00000000 0.50000000 0.50000000 1.0
V V8 1 0.00000000 0.85527950 0.75000000 1.0
V V9 1 0.00000000 0.14472050 0.25000000 1.0
V V10 1 0.50000000 0.35527950 0.75000000 1.0
V V11 1 0.50000000 0.64472050 0.25000000 1.0
O O12 1 0.76114950 0.02020500 0.25000000 1.0
O O13 1 0.23885050 0.97979500 0.75000000 1.0
O O14 1 0.76114950 0.97979500 0.75000000 1.0
O O15 1 0.23885050 0.02020500 0.25000000 1.0
O O16 1 0.00000000 0.74377350 0.96994950 1.0
O O17 1 0.00000000 0.25622650 0.46994950 1.0
O O18 1 0.00000000 0.25622650 0.03005050 1.0
O O19 1 0.00000000 0.74377350 0.53005050 1.0
O O20 1 0.26114950 0.52020500 0.25000000 1.0
O O21 1 0.73885050 0.47979500 0.75000000 1.0
O O22 1 0.26114950 0.47979500 0.75000000 1.0
O O23 1 0.73885050 0.52020500 0.25000000 1.0
O O24 1 0.50000000 0.24377350 0.96994950 1.0
O O25 1 0.50000000 0.75622650 0.46994950 1.0
O O26 1 0.50000000 0.75622650 0.03005050 1.0
O O27 1 0.50000000 0.24377350 0.53005050 1.0
|
[
[
2.8124076314625595,
1.6503216952791062,
1.6073027499999994
],
[
0.42438911499860255,
3.233119975059032,
4.821901820789001
],
[
5.30230089,
1.8432281247410637e-32,
3.2146055000000002
],
[
0,
0,
0
],
[
0.5521248786008294,
3.1484556621560666,
1.6073027499999994
],
[
2.684657132235531,
1.7349957750751783,
4.821901820789001
],
[
2.5403737842848284,
3.5094644486446,
4.821901820789001
],
[
0.6964167656417992,
1.3739918720331994,
1.6073027499999994
],
[
2.242631051822312,
3.7068142907761468,
1.6073027499999997
],
[
0.994159498104316,
1.1766420299016525,
4.821901820789001
],
[
-0.26943041102424176,
3.6929892535823825,
3.021401280239
],
[
3.506227157485404,
1.1904524167557557,
6.236000351028
],
[
3.506227157485404,
1.1904524167557557,
3.407816148972
],
[
-0.26943041102424176,
3.6929892535823825,
0.1932042197609999
]
] |
[
[
5.30230089,
0,
3.246722906527331e-16
],
[
-2.065511511351239,
4.883446553784692,
3.246722520763589e-16
],
[
0,
0,
6.429211
]
] |
[
3,
3,
25,
25,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.371863
| 1.9029
| 0
| 63
| 63
|
[
"Li",
"Mn",
"O",
"V"
] |
mp-1079636
|
mp-1079636
|
DyNiSb2
|
# generated using pymatgen
data_DyNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37694700
_cell_length_b 4.37694700
_cell_length_c 9.25740600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyNiSb2
_chemical_formula_sum 'Dy2 Ni2 Sb4'
_cell_volume 177.35028329
_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 0.50000000 0.74008200 1
Dy Dy1 1 0.50000000 0.00000000 0.25991800 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1
Sb Sb4 1 0.50000000 0.50000000 0.00000000 1
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1
Sb Sb6 1 0.00000000 0.50000000 0.35717100 1
Sb Sb7 1 0.50000000 0.00000000 0.64282900 1
|
# generated using pymatgen
data_DyNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37694700
_cell_length_b 4.37694700
_cell_length_c 9.25740600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyNiSb2
_chemical_formula_sum 'Dy2 Ni2 Sb4'
_cell_volume 177.35028329
_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 0.50000000 0.74008200 1.0
Dy Dy1 1 0.50000000 0.00000000 0.25991800 1.0
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb4 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.35717100 1.0
Sb Sb7 1 0.50000000 0.00000000 0.64282900 1.0
|
[
[
-1.3400535333969028e-16,
2.1884735,
6.851239547292
],
[
2.1884735,
0,
2.406166452708
],
[
2.1884735,
2.1884735,
4.628703
],
[
0,
0,
4.628703
],
[
2.1884735,
2.1884735,
2.6801070667938055e-16
],
[
0,
0,
0
],
[
-1.3400535333969028e-16,
2.1884735,
3.3064769584260003
],
[
2.1884735,
0,
5.950929041574
]
] |
[
[
4.376947,
0,
2.6801070667938055e-16
],
[
-2.6801070667938055e-16,
4.376947,
2.6801070667938055e-16
],
[
0,
0,
9.257406
]
] |
[
66,
66,
28,
28,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.772654
| 0
| 0.021572
| 129
| 129
|
[
"Dy",
"Ni",
"Sb"
] |
mp-753567
|
mp-753567
|
LiVF6
|
# generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43574100
_cell_length_b 5.43574100
_cell_length_c 9.86627608
_cell_angle_alpha 89.21483971
_cell_angle_beta 89.21483971
_cell_angle_gamma 59.66801567
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF6
_chemical_formula_sum 'Li2 V2 F12'
_cell_volume 251.58493325
_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 0.01175400 0.34086300 0.17432700 1
Li Li1 1 0.34086300 0.01175400 0.67432700 1
V V2 1 0.03201700 0.67315600 0.85313100 1
V V3 1 0.67315600 0.03201700 0.35313100 1
F F4 1 0.39254400 0.44956100 0.90070700 1
F F5 1 0.54242800 0.92198900 0.50084200 1
F F6 1 0.06682800 0.38237100 0.74434700 1
F F7 1 0.38237100 0.06682800 0.24434700 1
F F8 1 0.14064500 0.80666000 0.70617400 1
F F9 1 0.99914000 0.96536900 0.94569900 1
F F10 1 0.96536900 0.99914000 0.44569900 1
F F11 1 0.80666000 0.14064500 0.20617400 1
F F12 1 0.65694600 0.87524100 0.80012700 1
F F13 1 0.87524100 0.65694600 0.30012700 1
F F14 1 0.92198900 0.54242800 0.00084200 1
F F15 1 0.44956100 0.39254400 0.40070700 1
|
# generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43068799
_cell_length_b 5.40844200
_cell_length_c 9.86627608
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.90512419
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF6
_chemical_formula_sum 'Li4 V4 F24'
_cell_volume 503.16986602
_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 0.67630850 0.66455450 0.82567300 1.0
Li Li1 1 0.67630850 0.33544550 0.32567300 1.0
Li Li2 1 0.17630850 0.16455450 0.82567300 1.0
Li Li3 1 0.17630850 0.83544550 0.32567300 1.0
V V4 1 0.85258650 0.82056950 0.14686900 1.0
V V5 1 0.85258650 0.17943050 0.64686900 1.0
V V6 1 0.35258650 0.32056950 0.14686900 1.0
V V7 1 0.35258650 0.67943050 0.64686900 1.0
F F8 1 0.92105250 0.52850850 0.09929300 1.0
F F9 1 0.73220850 0.18978050 0.49915800 1.0
F F10 1 0.72459950 0.65777150 0.25565300 1.0
F F11 1 0.72459950 0.34222850 0.75565300 1.0
F F12 1 0.97365250 0.83300750 0.29382600 1.0
F F13 1 0.98225450 0.98311450 0.05430100 1.0
F F14 1 0.98225450 0.01688550 0.55430100 1.0
F F15 1 0.97365250 0.16699250 0.79382600 1.0
F F16 1 0.76609350 0.10914750 0.19987300 1.0
F F17 1 0.76609350 0.89085250 0.69987300 1.0
F F18 1 0.73220850 0.81021950 0.99915800 1.0
F F19 1 0.92105250 0.47149150 0.59929300 1.0
F F20 1 0.42105250 0.02850850 0.09929300 1.0
F F21 1 0.23220850 0.68978050 0.49915800 1.0
F F22 1 0.22459950 0.15777150 0.25565300 1.0
F F23 1 0.22459950 0.84222850 0.75565300 1.0
F F24 1 0.47365250 0.33300750 0.29382600 1.0
F F25 1 0.48225450 0.48311450 0.05430100 1.0
F F26 1 0.48225450 0.51688550 0.55430100 1.0
F F27 1 0.47365250 0.66699250 0.79382600 1.0
F F28 1 0.26609350 0.60914750 0.19987300 1.0
F F29 1 0.26609350 0.39085250 0.69987300 1.0
F F30 1 0.23220850 0.31021950 0.99915800 1.0
F F31 1 0.42105250 0.97149150 0.59929300 1.0
|
[
[
3.594204466878714,
3.052252646618041,
1.6717366511660545
],
[
1.814237529795319,
3.0522526466180406,
6.604874691166055
],
[
4.438002544989814,
1.390037259310883,
8.39526518075276
],
[
0.9704394516842197,
1.3900372593108823,
3.4621271407527594
],
[
2.8584075669991997,
0.7444363408334096,
8.87486279419911
],
[
1.0264168263497964,
2.5251429667347303,
4.9015514391960275
],
[
3.557519004815275,
2.59689211797323,
7.3029054519146275
],
[
1.8509229918587597,
2.5968921179732294,
2.3697674119146277
],
[
4.505272746544447,
0.24844404813462426,
6.963382548674043
],
[
-0.09132424733484007,
0.1673313922069646,
9.327883802187188
],
[
0.09132424733483878,
0.16733139220696358,
4.3947457621871875
],
[
0.9031692501295885,
0.24844404813462376,
2.030244508674043
],
[
0.5903179228319785,
2.205623977417271,
7.859427864134335
],
[
-0.5903179228319797,
2.205623977417271,
2.9262898241343342
],
[
-1.0264168263497977,
2.5251429667347303,
-0.031586600803973096
],
[
2.550034429674835,
0.7444363408334101,
3.941724754199111
]
] |
[
[
5.408441996674036,
0,
3.311715589800489e-16
],
[
-2.704220998337019,
4.714755634018874,
-0.07448706412140253
],
[
0,
0,
9.86627608
]
] |
[
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.943612
| 3.2557
| 0.026872
| 9
| 9
|
[
"F",
"Li",
"V"
] |
mp-1185285
|
mp-1185285
|
LiAcHg2
|
# generated using pymatgen
data_LiAcHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38164546
_cell_length_b 5.38164546
_cell_length_c 5.38164546
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAcHg2
_chemical_formula_sum 'Li1 Ac1 Hg2'
_cell_volume 110.21234739
_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 0.00000000 0.00000000 0.00000000 1
Ac Ac1 1 0.50000000 0.50000000 0.50000000 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_LiAcHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61079600
_cell_length_b 7.61079600
_cell_length_c 7.61079600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAcHg2
_chemical_formula_sum 'Li4 Ac4 Hg8'
_cell_volume 440.84938911
_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 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Ac Ac4 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac5 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac6 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac7 1 0.50000000 0.00000000 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
|
[
[
0,
0,
0
],
[
3.1070944550141273,
2.197047558927611,
5.38164546
],
[
4.66064168252119,
3.2955713383914156,
8.072468189999999
],
[
1.5535472275070656,
1.0985237794638059,
2.6908227300000007
]
] |
[
[
4.660641682521191,
0,
2.6908227299999994
],
[
1.5535472275070628,
4.39409511785522,
2.6908227299999994
],
[
0,
0,
5.38164546
]
] |
[
3,
89,
80,
80
] |
[
1,
1,
1
] | -0.415136
| 0
| 0
| 225
| 225
|
[
"Ac",
"Hg",
"Li"
] |
mp-1104876
|
mp-1104876
|
Ba5Cd2(Sb2O)2
|
# generated using pymatgen
data_Ba5Cd2(Sb2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01514100
_cell_length_b 9.12769065
_cell_length_c 9.53143491
_cell_angle_alpha 83.79978969
_cell_angle_beta 74.74685288
_cell_angle_gamma 74.05460065
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba5Cd2(Sb2O)2
_chemical_formula_sum 'Ba5 Cd2 Sb4 O2'
_cell_volume 404.45031570
_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 0.97464300 0.34763300 0.70308000 1
Ba Ba1 1 0.02535700 0.65236700 0.29692000 1
Ba Ba2 1 0.69992700 0.95002300 0.65012200 1
Ba Ba3 1 0.30007300 0.04997700 0.34987800 1
Ba Ba4 1 0.00000000 0.00000000 0.00000000 1
Cd Cd5 1 0.73864000 0.40016600 0.12255300 1
Cd Cd6 1 0.26136000 0.59983400 0.87744700 1
Sb Sb7 1 0.63508600 0.71966700 0.01016000 1
Sb Sb8 1 0.36491400 0.28033300 0.98984000 1
Sb Sb9 1 0.60668200 0.35368400 0.43295300 1
Sb Sb10 1 0.39331800 0.64631600 0.56704700 1
O O11 1 0.87077000 0.94556200 0.31289700 1
O O12 1 0.12923000 0.05443800 0.68710300 1
|
# generated using pymatgen
data_Ba5Cd2(Sb2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.55298599
_cell_length_b 5.01514100
_cell_length_c 12.46476905
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.50778801
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba5Cd2(Sb2O)2
_chemical_formula_sum 'Ba10 Cd4 Sb8 O4'
_cell_volume 808.90063091
_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 0.47464400 0.50000000 0.29692000 1.0
Ba Ba1 1 0.52535600 0.50000000 0.70308000 1.0
Ba Ba2 1 0.19992800 0.50000000 0.34987800 1.0
Ba Ba3 1 0.80007200 0.50000000 0.65012200 1.0
Ba Ba4 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba5 1 0.97464400 0.00000000 0.29692000 1.0
Ba Ba6 1 0.02535600 0.00000000 0.70308000 1.0
Ba Ba7 1 0.69992800 0.00000000 0.34987800 1.0
Ba Ba8 1 0.30007200 0.00000000 0.65012200 1.0
Ba Ba9 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd10 1 0.73864100 0.00000000 0.87744700 1.0
Cd Cd11 1 0.26135900 0.00000000 0.12255300 1.0
Cd Cd12 1 0.23864100 0.50000000 0.87744700 1.0
Cd Cd13 1 0.76135900 0.50000000 0.12255300 1.0
Sb Sb14 1 0.63508700 0.00000000 0.98984000 1.0
Sb Sb15 1 0.36491300 0.00000000 0.01016000 1.0
Sb Sb16 1 0.60668200 0.00000000 0.56704700 1.0
Sb Sb17 1 0.39331800 0.00000000 0.43295300 1.0
Sb Sb18 1 0.13508700 0.50000000 0.98984000 1.0
Sb Sb19 1 0.86491300 0.50000000 0.01016000 1.0
Sb Sb20 1 0.10668200 0.50000000 0.56704700 1.0
Sb Sb21 1 0.89331800 0.50000000 0.43295300 1.0
O O22 1 0.37077100 0.50000000 0.68710300 1.0
O O23 1 0.62922900 0.50000000 0.31289700 1.0
O O24 1 0.87077100 0.00000000 0.68710300 1.0
O O25 1 0.12922900 0.00000000 0.31289700 1.0
|
[
[
5.52587442927658,
3.0487348573544764,
8.330012389698739
],
[
1.6429044289292303,
5.7212462933259145,
3.5066449333124243
],
[
5.6004223040001975,
8.331683802712837,
8.056632077317744
],
[
1.5683565542056104,
0.4382973479675539,
3.780025245693419
],
[
0,
0,
0
],
[
4.506398532161468,
3.509448277143169,
2.5371616580403473
],
[
2.662380326044341,
5.260532873537221,
9.299495664970815
],
[
4.749890774351214,
6.3114660247667045,
1.6442353338074163
],
[
2.418888083854595,
2.458515125913686,
10.192421989203748
],
[
3.7596061206375277,
3.101802013297243,
5.275790295786028
],
[
3.409172737568281,
5.668179137383147,
6.560867027225135
],
[
6.416645876929586,
8.292560916799651,
5.063407210771591
],
[
0.752132981276223,
0.4774202338807391,
6.773250112239572
]
] |
[
[
4.838471999588394,
0,
1.3194043955816168
],
[
2.330306858617415,
8.76998115068039,
0.9858180174295466
],
[
0,
0,
9.53143491
]
] |
[
56,
56,
56,
56,
56,
48,
48,
51,
51,
51,
51,
8,
8
] |
[
1,
1,
1
] | -1.470445
| 0
| 0
| 12
| 12
|
[
"Ba",
"Cd",
"O",
"Sb"
] |
mp-643378
|
mp-643378
|
CuH4Pb2(ClO2)2
|
# generated using pymatgen
data_CuH4Pb2(ClO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96630000
_cell_length_b 5.96630000
_cell_length_c 5.56247000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuH4Pb2(ClO2)2
_chemical_formula_sum 'Cu1 H4 Pb2 Cl2 O4'
_cell_volume 198.00577437
_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
Cu Cu0 1 0.00000000 0.00000000 0.02558300 1
H H1 1 0.70680600 0.29319400 0.12103800 1
H H2 1 0.29319400 0.70680600 0.12103800 1
H H3 1 0.70680600 0.70680600 0.12103800 1
H H4 1 0.29319400 0.29319400 0.12103800 1
Pb Pb5 1 0.50000000 0.00000000 0.73001800 1
Pb Pb6 1 0.00000000 0.50000000 0.73001800 1
Cl Cl7 1 0.00000000 0.00000000 0.49023000 1
Cl Cl8 1 0.50000000 0.50000000 0.41851100 1
O O9 1 0.76638300 0.23361700 0.96832200 1
O O10 1 0.23361700 0.76638300 0.96832200 1
O O11 1 0.76638300 0.76638300 0.96832200 1
O O12 1 0.23361700 0.23361700 0.96832200 1
|
# generated using pymatgen
data_CuH4Pb2(ClO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96630000
_cell_length_b 5.96630000
_cell_length_c 5.56247000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuH4Pb2(ClO2)2
_chemical_formula_sum 'Cu1 H4 Pb2 Cl2 O4'
_cell_volume 198.00577437
_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
Cu Cu0 1 0.00000000 0.00000000 0.02558300 1.0
H H1 1 0.29319400 0.70680600 0.12103800 1.0
H H2 1 0.70680600 0.29319400 0.12103800 1.0
H H3 1 0.70680600 0.70680600 0.12103800 1.0
H H4 1 0.29319400 0.29319400 0.12103800 1.0
Pb Pb5 1 0.00000000 0.50000000 0.73001800 1.0
Pb Pb6 1 0.50000000 0.00000000 0.73001800 1.0
Cl Cl7 1 0.00000000 0.00000000 0.49023000 1.0
Cl Cl8 1 0.50000000 0.50000000 0.41851100 1.0
O O9 1 0.23361700 0.76638300 0.96832200 1.0
O O10 1 0.76638300 0.23361700 0.96832200 1.0
O O11 1 0.76638300 0.76638300 0.96832200 1.0
O O12 1 0.23361700 0.23361700 0.96832200 1.0
|
[
[
0.14230467001000002,
0,
8.713647931573343e-18
],
[
0.6732702438599999,
4.2170166378000005,
1.7492833622000006
],
[
0.67327024386,
1.7492833622000001,
4.2170166378000005
],
[
0.6732702438599998,
4.2170166378000005,
4.2170166378000005
],
[
0.6732702438599999,
1.7492833622000001,
1.7492833622000004
],
[
4.06070322446,
2.98315,
4.313116152499351e-16
],
[
4.06070322446,
5.9663,
2.9831500000000006
],
[
2.7268896681,
0,
1.6697383518333268e-16
],
[
2.3279548821700002,
2.98315,
2.9831500000000006
],
[
5.3862620753399995,
4.5724708929,
1.3938291071000004
],
[
5.3862620753399995,
1.3938291071,
4.5724708929
],
[
5.38626207534,
4.5724708929,
4.5724708929
],
[
5.3862620753399995,
1.3938291071,
1.3938291071000002
]
] |
[
[
5.56247,
0,
3.406030540426589e-16
],
[
-3.653305098876427e-16,
5.9663,
3.653305098876427e-16
],
[
0,
0,
5.9663
]
] |
[
29,
1,
1,
1,
1,
82,
82,
17,
17,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.326683
| 0.2454
| 0.017948
| 99
| 99
|
[
"Cl",
"Cu",
"H",
"O",
"Pb"
] |
mp-765195
|
mp-765195
|
WO2F
|
# generated using pymatgen
data_WO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68910552
_cell_length_b 5.68910552
_cell_length_c 5.50667323
_cell_angle_alpha 61.16204310
_cell_angle_beta 61.16204310
_cell_angle_gamma 57.86752719
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO2F
_chemical_formula_sum 'W2 O4 F2'
_cell_volume 125.93734029
_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
W W0 1 0.50000000 0.00000000 0.50000000 1
W W1 1 0.00000000 0.50000000 0.00000000 1
O O2 1 0.25682800 0.22908900 0.26247200 1
O O3 1 0.77091100 0.74317200 0.23752800 1
O O4 1 0.22908900 0.25682800 0.76247200 1
O O5 1 0.74317200 0.77091100 0.73752800 1
F F6 1 0.26885300 0.73114700 0.75000000 1
F F7 1 0.73114700 0.26885300 0.25000000 1
|
# generated using pymatgen
data_WO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.95797800
_cell_length_b 5.50475800
_cell_length_c 5.50667323
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.44428578
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO2F
_chemical_formula_sum 'W4 O8 F4'
_cell_volume 251.87468071
_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
W W0 1 0.25000000 0.75000000 0.50000000 1.0
W W1 1 0.25000000 0.25000000 0.00000000 1.0
W W2 1 0.75000000 0.25000000 0.50000000 1.0
W W3 1 0.75000000 0.75000000 0.00000000 1.0
O O4 1 0.24295850 0.98613050 0.73752800 1.0
O O5 1 0.25704150 0.48613050 0.76247200 1.0
O O6 1 0.24295850 0.01386950 0.23752800 1.0
O O7 1 0.25704150 0.51386950 0.26247200 1.0
O O8 1 0.74295850 0.48613050 0.73752800 1.0
O O9 1 0.75704150 0.98613050 0.76247200 1.0
O O10 1 0.74295850 0.51386950 0.23752800 1.0
O O11 1 0.75704150 0.01386950 0.26247200 1.0
F F12 1 0.00000000 0.73114700 0.25000000 1.0
F F13 1 0.00000000 0.26885300 0.75000000 1.0
F F14 1 0.50000000 0.23114700 0.25000000 1.0
F F15 1 0.50000000 0.76885300 0.75000000 1.0
|
[
[
-0.734132319294254,
2.29744500126881,
1.5165246279891407
],
[
0.9405612683382463,
4.59489000253762,
-1.1430995050420973
],
[
3.3286024212500194,
1.2060299687460543,
0.17444802382260985
],
[
0.8885539169737179,
1.091415032522755,
1.449563079181166
],
[
2.4608332582912826,
3.5034749700148646,
-1.079705825243641
],
[
0.02078475401498112,
3.388860033791566,
0.19540923011491415
],
[
0.19404166416857632,
3.446167501903215,
-2.7080493573409523
],
[
3.1553455110964244,
1.1487225006344044,
3.0779066112784763
]
] |
[
[
4.817651813853509,
0,
-2.663192002040757
],
[
-1.468264638588508,
4.59489000253762,
-2.6560562640217187
],
[
0,
0,
5.68910552
]
] |
[
74,
74,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.3156
| 1.6563
| 0.010803
| 15
| 15
|
[
"W",
"O",
"F"
] |
mp-5197
|
mp-5197
|
ErB2Ir3
|
# generated using pymatgen
data_ErB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46347463
_cell_length_b 5.46347463
_cell_length_c 3.13609400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000758
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErB2Ir3
_chemical_formula_sum 'Er1 B2 Ir3'
_cell_volume 81.06950681
_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
B B1 1 0.66666700 0.33333300 0.00000000 1
B B2 1 0.33333300 0.66666700 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
Ir Ir4 1 0.50000000 0.00000000 0.50000000 1
Ir Ir5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ErB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46347463
_cell_length_b 5.46347463
_cell_length_c 3.13609400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErB2Ir3
_chemical_formula_sum 'Er1 B2 Ir3'
_cell_volume 81.06951312
_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
B B1 1 0.66666667 0.33333333 0.00000000 1.0
B B2 1 0.33333333 0.66666667 0.00000000 1.0
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir4 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.1360940000000004,
1.5771691537046477,
2.7317375236531096
],
[
3.1360940000000013,
3.1543383074092946,
4.173062209520055e-7
],
[
1.5680470000000009,
2.365753730556971,
4.0976062854796655
],
[
1.5680470000000009,
2.365753730556971,
1.3658689704796652
],
[
1.5680470000000017,
4.731507461113941,
6.259593319235535e-7
]
] |
[
[
3.136094,
0,
1.9203037394626097e-16
],
[
1.8114901364360157e-15,
4.731507461113941,
-2.7317366890406682
],
[
0,
0,
5.46347463
]
] |
[
68,
5,
5,
77,
77,
77
] |
[
1,
1,
1
] | -0.69625
| 0
| 0
| 191
| 191
|
[
"Er",
"B",
"Ir"
] |
mp-1228128
|
mp-1228128
|
Ba3SrSn12
|
# generated using pymatgen
data_Ba3SrSn12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34104100
_cell_length_b 7.35414300
_cell_length_c 12.98047200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SrSn12
_chemical_formula_sum 'Ba3 Sr1 Sn12'
_cell_volume 509.85709468
_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 0.00000000 0.00000000 0.66727000 1
Ba Ba1 1 0.50000000 0.00000000 0.33263200 1
Ba Ba2 1 0.50000000 0.50000000 0.83350500 1
Sr Sr3 1 0.00000000 0.50000000 0.16663300 1
Sn Sn4 1 0.50000000 0.50000000 0.35411400 1
Sn Sn5 1 0.50000000 0.00000000 0.85881600 1
Sn Sn6 1 0.50000000 0.78198000 0.07259000 1
Sn Sn7 1 0.50000000 0.28754600 0.57005300 1
Sn Sn8 1 0.50000000 0.21802000 0.07259000 1
Sn Sn9 1 0.50000000 0.71245400 0.57005300 1
Sn Sn10 1 0.00000000 0.00000000 0.14316100 1
Sn Sn11 1 0.00000000 0.50000000 0.64226800 1
Sn Sn12 1 0.00000000 0.71219200 0.42767000 1
Sn Sn13 1 0.00000000 0.21419300 0.93048600 1
Sn Sn14 1 0.00000000 0.28780800 0.42767000 1
Sn Sn15 1 0.00000000 0.78580700 0.93048600 1
|
# generated using pymatgen
data_Ba3SrSn12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34104100
_cell_length_b 7.35414300
_cell_length_c 12.98047200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SrSn12
_chemical_formula_sum 'Ba3 Sr1 Sn12'
_cell_volume 509.85709468
_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 0.00000000 0.00000000 0.66727000 1.0
Ba Ba1 1 0.50000000 0.00000000 0.33263200 1.0
Ba Ba2 1 0.50000000 0.50000000 0.83350500 1.0
Sr Sr3 1 0.00000000 0.50000000 0.16663300 1.0
Sn Sn4 1 0.50000000 0.50000000 0.35411400 1.0
Sn Sn5 1 0.50000000 0.00000000 0.85881600 1.0
Sn Sn6 1 0.50000000 0.78198000 0.07259000 1.0
Sn Sn7 1 0.50000000 0.28754600 0.57005300 1.0
Sn Sn8 1 0.50000000 0.21802000 0.07259000 1.0
Sn Sn9 1 0.50000000 0.71245400 0.57005300 1.0
Sn Sn10 1 0.00000000 0.00000000 0.14316100 1.0
Sn Sn11 1 0.00000000 0.50000000 0.64226800 1.0
Sn Sn12 1 0.00000000 0.71219200 0.42767000 1.0
Sn Sn13 1 0.00000000 0.21419300 0.93048600 1.0
Sn Sn14 1 0.00000000 0.28780800 0.42767000 1.0
Sn Sn15 1 0.00000000 0.78580700 0.93048600 1.0
|
[
[
0,
0,
8.661479551440001
],
[
2.6705205,
0,
4.317720362304001
],
[
2.6705204999999994,
3.6770715,
10.819288314360001
],
[
-2.251556921355478e-16,
3.6770715,
2.1629749907760005
],
[
2.6705204999999994,
3.6770715,
4.596566861808
],
[
2.6705205,
0,
11.147837041152002
],
[
2.6705204999999994,
5.75079274314,
0.9422524624800006
],
[
2.6705205,
2.114654403078,
7.399557005016001
],
[
2.6705205,
1.6033502568599998,
0.9422524624800004
],
[
2.6705204999999994,
5.239488596922,
7.3995570050160016
],
[
0,
0,
1.8582973519920003
],
[
-2.251556921355478e-16,
3.6770715,
8.336941790496
],
[
-3.2070816538680017e-16,
5.2375618114560005,
5.55135846024
],
[
-9.645354633117879e-17,
1.5752059515989998,
12.078147469392
],
[
-1.296032188842955e-16,
2.116581188544,
5.55135846024
],
[
-3.5385783793991685e-16,
5.778937048401,
12.078147469392002
]
] |
[
[
5.341041,
0,
3.270444382382389e-16
],
[
-4.503113842710956e-16,
7.354143,
4.503113842710956e-16
],
[
0,
0,
12.980472
]
] |
[
56,
56,
56,
38,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.413098
| 0
| 0.021635
| 25
| 25
|
[
"Ba",
"Sn",
"Sr"
] |
mp-1186785
|
mp-1186785
|
PrEuZn2
|
# generated using pymatgen
data_PrEuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24849160
_cell_length_b 5.24849160
_cell_length_c 5.24849160
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrEuZn2
_chemical_formula_sum 'Pr1 Eu1 Zn2'
_cell_volume 102.23239169
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PrEuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42248800
_cell_length_b 7.42248800
_cell_length_c 7.42248800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrEuZn2
_chemical_formula_sum 'Pr4 Eu4 Zn8'
_cell_volume 408.92956723
_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 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu4 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu5 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu6 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu7 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.0302180380994894,
2.1426877232139447,
5.2484915999999995
],
[
4.545327057149234,
3.2140315848209178,
7.872737399999999
],
[
1.5151090190497445,
1.071343861606972,
2.6242457999999997
]
] |
[
[
4.545327057149235,
0,
2.6242457999999997
],
[
1.5151090190497443,
4.285375446427891,
2.6242457999999997
],
[
0,
0,
5.2484916
]
] |
[
59,
63,
30,
30
] |
[
1,
1,
1
] | -0.276111
| 0
| 0.00487
| 225
| 225
|
[
"Eu",
"Pr",
"Zn"
] |
mp-32244
|
mp-32244
|
LiNbWO6
|
# generated using pymatgen
data_LiNbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77535400
_cell_length_b 4.77535400
_cell_length_c 9.43008800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNbWO6
_chemical_formula_sum 'Li2 Nb2 W2 O12'
_cell_volume 215.04378169
_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 0.00000000 0.50000000 0.42530100 1
Li Li1 1 0.50000000 0.00000000 0.57469900 1
Nb Nb2 1 0.00000000 0.50000000 0.09193900 1
Nb Nb3 1 0.50000000 0.00000000 0.90806100 1
W W4 1 0.50000000 0.00000000 0.26640100 1
W W5 1 0.00000000 0.50000000 0.73359900 1
O O6 1 0.28757900 0.78757900 0.77286900 1
O O7 1 0.70000400 0.20000400 0.39106600 1
O O8 1 0.20000400 0.29999600 0.60893400 1
O O9 1 0.79999600 0.70000400 0.60893400 1
O O10 1 0.71242100 0.21242100 0.77286900 1
O O11 1 0.78757900 0.71242100 0.22713100 1
O O12 1 0.21242100 0.28757900 0.22713100 1
O O13 1 0.30514000 0.80514000 0.08046200 1
O O14 1 0.69486000 0.19486000 0.08046200 1
O O15 1 0.80514000 0.69486000 0.91953800 1
O O16 1 0.19486000 0.30514000 0.91953800 1
O O17 1 0.29999600 0.79999600 0.39106600 1
|
# generated using pymatgen
data_LiNbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77535400
_cell_length_b 4.77535400
_cell_length_c 9.43008800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNbWO6
_chemical_formula_sum 'Li2 Nb2 W2 O12'
_cell_volume 215.04378169
_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 0.00000000 0.50000000 0.42530100 1.0
Li Li1 1 0.50000000 0.00000000 0.57469900 1.0
Nb Nb2 1 0.00000000 0.50000000 0.09193900 1.0
Nb Nb3 1 0.50000000 0.00000000 0.90806100 1.0
W W4 1 0.50000000 0.00000000 0.26640100 1.0
W W5 1 0.00000000 0.50000000 0.73359900 1.0
O O6 1 0.28757900 0.78757900 0.77286900 1.0
O O7 1 0.70000400 0.20000400 0.39106600 1.0
O O8 1 0.20000400 0.29999600 0.60893400 1.0
O O9 1 0.79999600 0.70000400 0.60893400 1.0
O O10 1 0.71242100 0.21242100 0.77286900 1.0
O O11 1 0.78757900 0.71242100 0.22713100 1.0
O O12 1 0.21242100 0.28757900 0.22713100 1.0
O O13 1 0.30514000 0.80514000 0.08046200 1.0
O O14 1 0.69486000 0.19486000 0.08046200 1.0
O O15 1 0.80514000 0.69486000 0.91953800 1.0
O O16 1 0.19486000 0.30514000 0.91953800 1.0
O O17 1 0.29999600 0.79999600 0.39106600 1.0
|
[
[
-1.4620304977238775e-16,
2.387677,
4.010625856488
],
[
2.387677,
0,
5.419462143512
],
[
-1.4620304977238775e-16,
2.387677,
0.8669928606320002
],
[
2.387677,
0,
8.563095139368
],
[
2.387677,
0,
2.512184873288
],
[
-1.4620304977238775e-16,
2.387677,
6.917903126712
],
[
1.3732915279659996,
3.7609685279660003,
7.288222682472
],
[
3.3427669014159997,
0.9550899014159999,
3.6877867938080002
],
[
0.9550899014159998,
1.432587098584,
5.742301206192
],
[
3.8202640985840004,
3.3427669014159997,
5.742301206192
],
[
3.402062472034,
1.014385472034,
7.288222682472
],
[
3.7609685279660003,
3.402062472034,
2.1418653175280005
],
[
1.014385472034,
1.3732915279659998,
2.141865317528
],
[
1.45715151956,
3.84482851956,
0.7587637406560004
],
[
3.31820248044,
0.93052548044,
0.7587637406560003
],
[
3.84482851956,
3.31820248044,
8.671324259343999
],
[
0.9305254804399999,
1.4571515195600002,
8.671324259343999
],
[
1.4325870985839997,
3.8202640985840004,
3.6877867938080002
]
] |
[
[
4.775354,
0,
2.924060995447755e-16
],
[
-2.924060995447755e-16,
4.775354,
2.924060995447755e-16
],
[
0,
0,
9.430088
]
] |
[
3,
3,
41,
41,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.560775
| 2.4802
| 0.02122
| 113
| 113
|
[
"Li",
"Nb",
"O",
"W"
] |
mp-1222647
|
mp-1222647
|
Li2MgGa
|
# generated using pymatgen
data_Li2MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61741294
_cell_length_b 4.61741294
_cell_length_c 4.61741294
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgGa
_chemical_formula_sum 'Li2 Mg1 Ga1'
_cell_volume 69.61152510
_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 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53000800
_cell_length_b 6.53000800
_cell_length_c 6.53000800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgGa
_chemical_formula_sum 'Li8 Mg4 Ga4'
_cell_volume 278.44610074
_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 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.00000000 0.50000000 0.00000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.50000000 0.00000000 0.00000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.50000000 0.50000000 0.50000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg11 1 0.25000000 0.25000000 0.25000000 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
|
[
[
2.665864603868663,
1.8850509391207193,
4.6174129399999995
],
[
3.998796905802994,
2.8275764086810797,
6.92611941
],
[
1.332932301934331,
0.9425254695603599,
2.3087064699999997
],
[
0,
0,
0
]
] |
[
[
3.9987969058029926,
0,
2.3087064699999997
],
[
1.332932301934332,
3.7701018782414395,
2.3087064699999997
],
[
0,
0,
4.61741294
]
] |
[
3,
3,
12,
31
] |
[
1,
1,
1
] | -0.237214
| 0
| 0
| 216
| 216
|
[
"Ga",
"Li",
"Mg"
] |
mp-1228437
|
mp-1228437
|
Ba2LaMn2O7
|
# generated using pymatgen
data_Ba2LaMn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.86810436
_cell_length_b 10.86810436
_cell_length_c 10.86810436
_cell_angle_alpha 158.74976900
_cell_angle_beta 158.74976900
_cell_angle_gamma 30.22982780
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LaMn2O7
_chemical_formula_sum 'Ba2 La1 Mn2 O7'
_cell_volume 168.52674362
_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 0.68137200 0.68137200 0.00000000 1
Ba Ba1 1 0.31862800 0.31862800 0.00000000 1
La La2 1 0.50000000 0.50000000 0.00000000 1
Mn Mn3 1 0.90676000 0.90676000 0.00000000 1
Mn Mn4 1 0.09324000 0.09324000 0.00000000 1
O O5 1 0.81373700 0.81373700 0.00000000 1
O O6 1 0.18626300 0.18626300 0.00000000 1
O O7 1 0.91361800 0.41361800 0.50000000 1
O O8 1 0.41361800 0.91361800 0.50000000 1
O O9 1 0.08638200 0.58638200 0.50000000 1
O O10 1 0.58638200 0.08638200 0.50000000 1
O O11 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba2LaMn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00777000
_cell_length_b 4.00777000
_cell_length_c 20.98424001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LaMn2O7
_chemical_formula_sum 'Ba4 La2 Mn4 O14'
_cell_volume 337.05348765
_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 0.50000000 0.50000000 0.81862800 1.0
Ba Ba1 1 0.00000000 0.00000000 0.68137200 1.0
Ba Ba2 1 0.00000000 0.00000000 0.31862800 1.0
Ba Ba3 1 0.50000000 0.50000000 0.18137200 1.0
La La4 1 0.50000000 0.50000000 0.00000000 1.0
La La5 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.50000000 0.50000000 0.59324000 1.0
Mn Mn7 1 0.00000000 0.00000000 0.90676000 1.0
Mn Mn8 1 0.00000000 0.00000000 0.09324000 1.0
Mn Mn9 1 0.50000000 0.50000000 0.40676000 1.0
O O10 1 0.50000000 0.50000000 0.68626300 1.0
O O11 1 0.00000000 0.00000000 0.81373700 1.0
O O12 1 0.50000000 0.00000000 0.58638200 1.0
O O13 1 0.00000000 0.50000000 0.58638200 1.0
O O14 1 0.00000000 0.50000000 0.91361800 1.0
O O15 1 0.50000000 0.00000000 0.91361800 1.0
O O16 1 0.00000000 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.00000000 0.18626300 1.0
O O18 1 0.50000000 0.50000000 0.31373700 1.0
O O19 1 0.00000000 0.50000000 0.08638200 1.0
O O20 1 0.50000000 0.00000000 0.08638200 1.0
O O21 1 0.50000000 0.00000000 0.41361800 1.0
O O22 1 0.00000000 0.50000000 0.41361800 1.0
O O23 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.589504607855356,
2.6822993161241553,
2.9353243609358004
],
[
1.2109224831541898,
1.254315801791103,
6.45485709200603
],
[
1.900213545504773,
1.9683075589576295,
-0.738961453529085
],
[
3.4460752690438157,
3.56956512432084,
7.501298883743137
],
[
0.35435182196573006,
0.3670499935944188,
1.8888825691986963
],
[
3.0925481397568353,
3.2033693762070086,
5.616812362565847
],
[
0.7078789512527112,
0.7332457417082499,
3.7733690903759842
],
[
3.5414526834467903,
1.6282548718418737,
8.009710934519154
],
[
1.5026109671163559,
3.5965624307995028,
8.00971093470651
],
[
0.25897440756275614,
2.3083602460733847,
1.3804705184226762
],
[
2.2978161238931896,
0.34005268711575565,
1.38047051823532
],
[
0,
0,
0
]
] |
[
[
3.9390552618352075,
0,
-0.7389614537164412
],
[
-0.13862817082566095,
3.936615117915258,
-0.7389614533417288
],
[
0,
0,
10.86810436
]
] |
[
56,
56,
57,
25,
25,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.782287
| 0
| 0.059031
| 139
| 139
|
[
"Ba",
"La",
"Mn",
"O"
] |
mp-1094702
|
mp-1094702
|
Ca5Mg
|
# generated using pymatgen
data_Ca5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53673066
_cell_length_b 6.53673066
_cell_length_c 6.16521100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000668
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Mg
_chemical_formula_sum 'Ca5 Mg1'
_cell_volume 228.13910231
_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 0.67708900 0.00000000 0.50000000 1
Ca Ca1 1 0.32291100 0.32291100 0.50000000 1
Ca Ca2 1 0.00000000 0.67708900 0.50000000 1
Ca Ca3 1 0.66666700 0.33333300 0.00000000 1
Ca Ca4 1 0.33333300 0.66666700 0.00000000 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ca5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53673066
_cell_length_b 6.53673066
_cell_length_c 6.16521100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Mg
_chemical_formula_sum 'Ca5 Mg1'
_cell_volume 228.13911766
_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 0.67708900 0.00000000 0.50000000 1.0
Ca Ca1 1 0.32291100 0.32291100 0.50000000 1.0
Ca Ca2 1 0.00000000 0.67708900 0.50000000 1.0
Ca Ca3 1 0.66666667 0.33333333 0.00000000 1.0
Ca Ca4 1 0.33333333 0.66666667 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
3.082605500000001,
1.8279909135859174,
1.0553913301974294
],
[
3.0826055000000014,
3.832983514618504,
4.323756893955502
],
[
3.0826055,
4.1374620296808074e-16,
4.42594842584874
],
[
7.224476500416447e-16,
1.886991476068141,
3.2683655500005573
],
[
1.4448953000832892e-15,
3.773982952136282,
4.400011144521832e-7
],
[
0,
0,
0
]
] |
[
[
6.165211,
0,
3.7751029586090263e-16
],
[
2.1673429501249336e-15,
5.6609744282044225,
-3.2683646699983275
],
[
0,
0,
6.536730659999999
]
] |
[
20,
20,
20,
20,
20,
12
] |
[
1,
1,
1
] | 0.007588
| 0
| 0.034109
| 189
| 189
|
[
"Ca",
"Mg"
] |
mp-1226538
|
mp-1226538
|
CeZn2Ni3
|
# generated using pymatgen
data_CeZn2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19330023
_cell_length_b 5.19330023
_cell_length_c 3.90093400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000298
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZn2Ni3
_chemical_formula_sum 'Ce1 Zn2 Ni3'
_cell_volume 91.11420340
_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 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.66666700 0.33333300 0.00000000 1
Zn Zn2 1 0.33333300 0.66666700 0.00000000 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CeZn2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19330023
_cell_length_b 5.19330023
_cell_length_c 3.90093400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZn2Ni3
_chemical_formula_sum 'Ce1 Zn2 Ni3'
_cell_volume 91.11420599
_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 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.66666667 0.33333333 0.00000000 1.0
Zn Zn2 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.9009340000000003,
1.4991765978685607,
2.5966501929733936
],
[
3.9009340000000012,
2.9983531957371214,
1.5594678701726003e-7
],
[
1.9504670000000008,
2.248764896802841,
3.8949752894600906
],
[
1.9504670000000008,
2.248764896802841,
1.2983251744600905
],
[
1.950467,
7.908605817886649e-17,
2.596650115
]
] |
[
[
3.900934,
0,
2.3886331683925404e-16
],
[
1.7219101790290096e-15,
4.497529793605682,
-2.5966498810798195
],
[
0,
0,
5.19330023
]
] |
[
58,
30,
30,
28,
28,
28
] |
[
1,
1,
1
] | -0.327784
| 0
| 0.007114
| 191
| 191
|
[
"Ce",
"Ni",
"Zn"
] |
mp-1065846
|
mp-1065846
|
ZrBr
|
# generated using pymatgen
data_ZrBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52862155
_cell_length_b 3.52862155
_cell_length_c 10.11347829
_cell_angle_alpha 76.68426343
_cell_angle_beta 76.68426343
_cell_angle_gamma 60.38151326
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBr
_chemical_formula_sum 'Zr2 Br2'
_cell_volume 105.51292545
_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
Zr Zr0 1 0.27955500 0.27955500 0.62051300 1
Zr Zr1 1 0.72044500 0.72044500 0.37948700 1
Br Br2 1 0.85845200 0.85845200 0.81641600 1
Br Br3 1 0.14154800 0.14154800 0.18358400 1
|
# generated using pymatgen
data_ZrBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09997000
_cell_length_b 3.54895000
_cell_length_c 10.11347829
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.45377469
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBr
_chemical_formula_sum 'Zr4 Br4'
_cell_volume 211.02585116
_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
Zr Zr0 1 0.22044500 0.50000000 0.62051300 1.0
Zr Zr1 1 0.27955500 0.00000000 0.37948700 1.0
Zr Zr2 1 0.72044500 0.00000000 0.62051300 1.0
Zr Zr3 1 0.77955500 0.50000000 0.37948700 1.0
Br Br4 1 0.14154800 0.00000000 0.81641600 1.0
Br Br5 1 0.35845200 0.50000000 0.18358400 1.0
Br Br6 1 0.64154800 0.50000000 0.81641600 1.0
Br Br7 1 0.85845200 0.00000000 0.18358400 1.0
|
[
[
1.8686892080758808,
2.1889528657326283,
5.617716863603456
],
[
-0.1481941247233676,
0.8493815882959624,
3.6614832000699926
],
[
2.1115974881701116,
0.43007016529883835,
7.776710735263313
],
[
-0.39110240481759895,
2.608264288729752,
1.5024893284101377
]
] |
[
[
3.5027091616885353,
0,
-0.42684724638634536
],
[
-1.7822140783360232,
3.038334454028591,
-0.20834290860997132
],
[
0,
0,
9.914390218669766
]
] |
[
40,
40,
35,
35
] |
[
1,
1,
1
] | -1.270948
| 0.0066
| 0
| 12
| 12
|
[
"Br",
"Zr"
] |
mp-862288
|
mp-862288
|
AlFe2W
|
# generated using pymatgen
data_AlFe2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15013274
_cell_length_b 4.15013274
_cell_length_c 4.15013274
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlFe2W
_chemical_formula_sum 'Al1 Fe2 W1'
_cell_volume 50.54415770
_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
Al Al0 1 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.75000000 0.75000000 0.75000000 1
W W3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_AlFe2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86917401
_cell_length_b 5.86917401
_cell_length_c 5.86917401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlFe2W
_chemical_formula_sum 'Al4 Fe8 W4'
_cell_volume 202.17663149
_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
Al Al0 1 0.00000000 0.50000000 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.50000000 1.0
Al Al3 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe5 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe9 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe10 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe11 1 0.25000000 0.75000000 0.25000000 1.0
W W12 1 0.00000000 0.00000000 0.00000000 1.0
W W13 1 0.00000000 0.50000000 0.50000000 1.0
W W14 1 0.50000000 0.00000000 0.50000000 1.0
W W15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.3960802546116784,
1.6942845963031083,
4.15013274
],
[
3.5941203819175187,
2.541426894454662,
6.22519911
],
[
1.1980401273058396,
0.8471422981515542,
2.0750663700000005
],
[
0,
0,
0
]
] |
[
[
3.5941203819175187,
0,
2.0750663700000005
],
[
1.1980401273058396,
3.3885691926062154,
2.0750663700000005
],
[
0,
0,
4.15013274
]
] |
[
13,
26,
26,
74
] |
[
1,
1,
1
] | -0.20831
| 0
| 0
| 225
| 225
|
[
"Al",
"Fe",
"W"
] |
mp-863400
|
mp-863400
|
VF4
|
# generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10403100
_cell_length_b 5.92242400
_cell_length_c 9.69577337
_cell_angle_alpha 87.80188350
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF4
_chemical_formula_sum 'V4 F16'
_cell_volume 292.87046322
_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
V V0 1 0.02121300 0.64154300 0.63443500 1
V V1 1 0.47878700 0.64154300 0.13443500 1
V V2 1 0.52121300 0.35845700 0.86556500 1
V V3 1 0.97878700 0.35845700 0.36556500 1
F F4 1 0.85493700 0.87924900 0.68942400 1
F F5 1 0.64506300 0.87924900 0.18942400 1
F F6 1 0.31828200 0.76203300 0.57103400 1
F F7 1 0.18171800 0.76203300 0.07103400 1
F F8 1 0.61659700 0.65493100 0.94444400 1
F F9 1 0.88340300 0.65493100 0.44444400 1
F F10 1 0.20021000 0.53960400 0.79927000 1
F F11 1 0.29979000 0.53960400 0.29927000 1
F F12 1 0.70021000 0.46039600 0.70073000 1
F F13 1 0.79979000 0.46039600 0.20073000 1
F F14 1 0.11659700 0.34506900 0.55555600 1
F F15 1 0.38340300 0.34506900 0.05555600 1
F F16 1 0.81828200 0.23796700 0.92896600 1
F F17 1 0.68171800 0.23796700 0.42896600 1
F F18 1 0.35493700 0.12075100 0.81057600 1
F F19 1 0.14506300 0.12075100 0.31057600 1
|
# generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92242400
_cell_length_b 5.10403100
_cell_length_c 9.69577337
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.19811650
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF4
_chemical_formula_sum 'V4 F16'
_cell_volume 292.87046336
_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
V V0 1 0.64154300 0.47878700 0.86556500 1.0
V V1 1 0.64154300 0.02121300 0.36556500 1.0
V V2 1 0.35845700 0.97878700 0.63443500 1.0
V V3 1 0.35845700 0.52121300 0.13443500 1.0
F F4 1 0.87924900 0.64506300 0.81057600 1.0
F F5 1 0.87924900 0.85493700 0.31057600 1.0
F F6 1 0.76203300 0.18171800 0.92896600 1.0
F F7 1 0.76203300 0.31828200 0.42896600 1.0
F F8 1 0.65493100 0.88340300 0.55555600 1.0
F F9 1 0.65493100 0.61659700 0.05555600 1.0
F F10 1 0.53960400 0.29979000 0.70073000 1.0
F F11 1 0.53960400 0.20021000 0.20073000 1.0
F F12 1 0.46039600 0.79979000 0.79927000 1.0
F F13 1 0.46039600 0.70021000 0.29927000 1.0
F F14 1 0.34506900 0.38340300 0.94444400 1.0
F F15 1 0.34506900 0.11659700 0.44444400 1.0
F F16 1 0.23796700 0.68171800 0.57103400 1.0
F F17 1 0.23796700 0.81828200 0.07103400 1.0
F F18 1 0.12075100 0.14506300 0.68942400 1.0
F F19 1 0.12075100 0.35493700 0.18942400 1.0
|
[
[
4.995759190397,
2.1213722375596262,
6.069912916267629
],
[
2.660287309603,
2.1213722375596262,
1.22202623126763
],
[
2.4437436903969996,
3.796693911405595,
8.246592802986884
],
[
0.10827180960299938,
3.796693911405595,
3.3987061179868827
],
[
0.7404060489529991,
0.7146124055536998,
6.657069746643278
],
[
1.811609451046999,
0.7146124055536998,
1.8091830616432765
],
[
3.479509805258,
1.4083044472708064,
5.482561014750234
],
[
4.1765366947419995,
1.4083044472708064,
0.634674329750234
],
[
1.9569007974930006,
2.042141167957279,
9.078731065174921
],
[
0.5951147025069996,
2.042141167957279,
4.230844380174921
],
[
4.08215295349,
2.7246539827189915,
7.644959833880021
],
[
3.57389354651,
2.7246539827189915,
2.797073148880021
],
[
1.5301374534899999,
3.193412166246229,
6.671545885374492
],
[
1.0218780465099997,
3.193412166246229,
1.8236592003744925
],
[
4.508916297492999,
3.8759249810079406,
5.237774654079593
],
[
3.147130202507,
3.8759249810079406,
0.3898879690795927
],
[
0.927494305258,
4.509761701694414,
8.83394470450428
],
[
1.6245211947419995,
4.509761701694414,
3.98605801950428
],
[
3.292421548952999,
5.203453743411521,
7.659435972611236
],
[
4.363624951047,
5.203453743411521,
2.811549287611237
]
] |
[
[
5.104031,
0,
3.125317613449432e-16
],
[
-3.6237703832362805e-16,
5.918066148965221,
-0.22715433574548688
],
[
0,
0,
9.69577337
]
] |
[
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.966727
| 1.9189
| 0.040768
| 14
| 14
|
[
"F",
"V"
] |
mp-696746
|
mp-696746
|
B4C
|
# generated using pymatgen
data_B4C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18446625
_cell_length_b 5.18446625
_cell_length_c 5.18446650
_cell_angle_alpha 65.98122530
_cell_angle_beta 65.98122530
_cell_angle_gamma 65.98121818
_symmetry_Int_Tables_number 1
_chemical_formula_structural B4C
_chemical_formula_sum 'B12 C3'
_cell_volume 111.29297654
_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
B B0 1 0.80647200 0.30861000 0.80647200 1
B B1 1 0.80647200 0.80647200 0.30861000 1
B B2 1 0.30861000 0.80647200 0.80647200 1
B B3 1 0.19352800 0.69139000 0.19352800 1
B B4 1 0.19352800 0.19352800 0.69139000 1
B B5 1 0.69139000 0.19352800 0.19352800 1
B B6 1 0.99383000 0.67042700 0.99383000 1
B B7 1 0.99383000 0.99383000 0.67042700 1
B B8 1 0.67042700 0.99383000 0.99383000 1
B B9 1 0.00617000 0.32957300 0.00617000 1
B B10 1 0.00617000 0.00617000 0.32957300 1
B B11 1 0.32957300 0.00617000 0.00617000 1
C C12 1 0.61018900 0.61018900 0.61018900 1
C C13 1 0.38981100 0.38981100 0.38981100 1
C C14 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_B4C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64590034
_cell_length_b 5.64590034
_cell_length_c 12.09461222
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B4C
_chemical_formula_sum 'B36 C9'
_cell_volume 333.87891666
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.49928733 0.50071267 0.30718467 1.0
B B1 1 0.49928733 0.99857467 0.30718467 1.0
B B2 1 0.00142533 0.50071267 0.30718467 1.0
B B3 1 0.16737933 0.83262067 0.02614867 1.0
B B4 1 0.16737933 0.33475867 0.02614867 1.0
B B5 1 0.66524133 0.83262067 0.02614867 1.0
B B6 1 0.44113433 0.55886567 0.55269567 1.0
B B7 1 0.44113433 0.88226867 0.55269567 1.0
B B8 1 0.11773133 0.55886567 0.55269567 1.0
B B9 1 0.22553233 0.77446767 0.78063767 1.0
B B10 1 0.22553233 0.45106467 0.78063767 1.0
B B11 1 0.54893533 0.77446767 0.78063767 1.0
B B12 1 0.16595400 0.83404600 0.64051800 1.0
B B13 1 0.16595400 0.33190800 0.64051800 1.0
B B14 1 0.66809200 0.83404600 0.64051800 1.0
B B15 1 0.83404600 0.16595400 0.35948200 1.0
B B16 1 0.83404600 0.66809200 0.35948200 1.0
B B17 1 0.33190800 0.16595400 0.35948200 1.0
B B18 1 0.10780100 0.89219900 0.88602900 1.0
B B19 1 0.10780100 0.21560200 0.88602900 1.0
B B20 1 0.78439800 0.89219900 0.88602900 1.0
B B21 1 0.89219900 0.10780100 0.11397100 1.0
B B22 1 0.89219900 0.78439800 0.11397100 1.0
B B23 1 0.21560200 0.10780100 0.11397100 1.0
B B24 1 0.83262067 0.16737933 0.97385133 1.0
B B25 1 0.83262067 0.66524133 0.97385133 1.0
B B26 1 0.33475867 0.16737933 0.97385133 1.0
B B27 1 0.50071267 0.49928733 0.69281533 1.0
B B28 1 0.50071267 0.00142533 0.69281533 1.0
B B29 1 0.99857467 0.49928733 0.69281533 1.0
B B30 1 0.77446767 0.22553233 0.21936233 1.0
B B31 1 0.77446767 0.54893533 0.21936233 1.0
B B32 1 0.45106467 0.22553233 0.21936233 1.0
B B33 1 0.55886567 0.44113433 0.44730433 1.0
B B34 1 0.55886567 0.11773133 0.44730433 1.0
B B35 1 0.88226867 0.44113433 0.44730433 1.0
C C36 1 0.33333333 0.66666667 0.27685567 1.0
C C37 1 0.33333333 0.66666667 0.05647767 1.0
C C38 1 0.33333333 0.66666667 0.16666667 1.0
C C39 1 0.00000000 0.00000000 0.61018900 1.0
C C40 1 0.00000000 0.00000000 0.38981100 1.0
C C41 1 1.00000000 1.00000000 0.50000000 1.0
C C42 1 0.66666667 0.33333333 0.94352233 1.0
C C43 1 0.66666667 0.33333333 0.72314433 1.0
C C44 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
3.5392348882460514,
0.8772768483501107,
2.8707502611985274
],
[
1.1815823258830898,
0.8772768483501111,
4.401278736834248
],
[
1.863618800397513,
3.134122401827037,
2.8707502611985274
],
[
2.566250239916744,
3.6557976853096728,
6.534244758701683
],
[
4.923902802279706,
3.6557976853096723,
5.003716283065962
],
[
4.241866327765282,
1.3989521318327458,
6.534244758701682
],
[
1.5691633283588675,
0.0279690698726804,
0.740494611733429
],
[
0.03767084324076382,
0.0279690698726804,
1.734700838772285
],
[
0.48071056502589365,
1.4939789732818567,
0.7404946117334288
],
[
4.536321799803927,
4.505105463787102,
8.66450040816678
],
[
6.067814284922031,
4.505105463787102,
7.670294181127924
],
[
5.624774563136902,
3.0390955603779273,
8.66450040816678
],
[
2.3799852632942677,
1.7670423170404543,
3.6661705137023204
],
[
3.725499864868527,
2.766032216619329,
5.738824506197889
],
[
3.0527425640813974,
2.266537266829891,
4.7024975099501045
]
] |
[
[
4.7355543551485395,
0,
2.1102642599501045
],
[
1.3699307730142558,
4.533074533659783,
2.1102642599501045
],
[
0,
0,
5.1844665
]
] |
[
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
6,
6,
6
] |
[
1,
1,
1
] | -0.029385
| 1.6401
| 0.071337
| 166
| 166
|
[
"B",
"C"
] |
mp-4903
|
mp-4903
|
Tm(CuSi)2
|
# generated using pymatgen
data_Tm(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72059189
_cell_length_b 5.72059189
_cell_length_c 5.72059189
_cell_angle_alpha 139.81900204
_cell_angle_beta 139.81900204
_cell_angle_gamma 58.12822148
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(CuSi)2
_chemical_formula_sum 'Tm1 Cu2 Si2'
_cell_volume 77.23176081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Si Si3 1 0.61627600 0.61627600 0.00000000 1
Si Si4 1 0.38372400 0.38372400 0.00000000 1
|
# generated using pymatgen
data_Tm(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93009200
_cell_length_b 3.93009200
_cell_length_c 10.00047199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(CuSi)2
_chemical_formula_sum 'Tm2 Cu4 Si4'
_cell_volume 154.46352131
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.88372400 1.0
Si Si7 1 0.00000000 0.00000000 0.61627600 1.0
Si Si8 1 0.00000000 0.00000000 0.38372400 1.0
Si Si9 1 0.50000000 0.50000000 0.11627600 1.0
|
[
[
0,
0,
0
],
[
0.5524050657962541,
2.7433295799963515,
1.5102937595165293
],
[
2.6447688345259714,
0.9144431933321169,
1.510293759779857
],
[
1.9703415425949804,
2.254197573655775,
-0.33361280835646084
],
[
1.226832357727246,
1.403575199672693,
3.3542003276528467
]
] |
[
[
3.69095071889083,
0,
-1.3500021850884791
],
[
-0.4937768185686045,
3.6577727733284684,
-1.3500021856151339
],
[
0,
0,
5.72059189
]
] |
[
69,
29,
29,
14,
14
] |
[
1,
1,
1
] | -0.542241
| 0
| 0
| 139
| 139
|
[
"Tm",
"Cu",
"Si"
] |
mp-1224388
|
mp-1224388
|
Hf3N2
|
# generated using pymatgen
data_Hf3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00631620
_cell_length_b 8.00631620
_cell_length_c 8.00631665
_cell_angle_alpha 23.19574058
_cell_angle_beta 23.19574058
_cell_angle_gamma 23.19574210
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3N2
_chemical_formula_sum 'Hf3 N2'
_cell_volume 69.89258644
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.77910500 0.77910500 0.77910500 1
Hf Hf1 1 0.22089500 0.22089500 0.22089500 1
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.61158200 0.61158200 0.61158200 1
N N4 1 0.38841800 0.38841800 0.38841800 1
|
# generated using pymatgen
data_Hf3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21920388
_cell_length_b 3.21920388
_cell_length_c 23.36279289
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3N2
_chemical_formula_sum 'Hf9 N6'
_cell_volume 209.67775432
_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
Hf Hf0 1 0.66666667 0.33333333 0.11243833 1.0
Hf Hf1 1 0.00000000 0.00000000 0.22089500 1.0
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf3 1 0.33333333 0.66666667 0.44577167 1.0
Hf Hf4 1 0.66666667 0.33333333 0.55422833 1.0
Hf Hf5 1 0.66666667 0.33333333 0.33333333 1.0
Hf Hf6 1 0.00000000 0.00000000 0.77910500 1.0
Hf Hf7 1 0.33333333 0.66666667 0.88756167 1.0
Hf Hf8 1 0.33333333 0.66666667 0.66666667 1.0
N N9 1 0.33333333 0.66666667 0.27824867 1.0
N N10 1 0.33333333 0.66666667 0.05508467 1.0
N N11 1 0.00000000 0.00000000 0.61158200 1.0
N N12 1 0.00000000 0.00000000 0.38841800 1.0
N N13 1 0.66666667 0.33333333 0.94491533 1.0
N N14 1 0.66666667 0.33333333 0.72175133 1.0
|
[
[
3.633591508852499,
2.1567745684451327,
6.314130175376872
],
[
1.03021055743189,
0.611497446809721,
2.9865745560391397
],
[
0,
0,
0
],
[
2.852297395302339,
1.6930253356335936,
2.1147003032876706
],
[
1.8115046709820495,
1.0752466796212596,
7.186004428128346
]
] |
[
[
3.1534764175097045,
0,
0.6471940407080069
],
[
1.5103256487746841,
2.7682720152548534,
0.6471940407080068
],
[
0,
0,
8.00631665
]
] |
[
72,
72,
72,
7,
7
] |
[
1,
1,
1
] | -1.614551
| 0
| 0
| 166
| 166
|
[
"Hf",
"N"
] |
mp-23335
|
mp-23335
|
Ti3(BiO3)4
|
# generated using pymatgen
data_Ti3(BiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.84103552
_cell_length_b 16.84103552
_cell_length_c 16.84103552
_cell_angle_alpha 166.91375080
_cell_angle_beta 166.91375080
_cell_angle_gamma 18.54742871
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3(BiO3)4
_chemical_formula_sum 'Ti3 Bi4 O12'
_cell_volume 244.84371627
_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
Ti Ti0 1 0.50000000 0.50000000 0.00000000 1
Ti Ti1 1 0.37222400 0.37222400 0.00000000 1
Ti Ti2 1 0.62777600 0.62777600 0.00000000 1
Bi Bi3 1 0.78865100 0.78865100 0.00000000 1
Bi Bi4 1 0.21134900 0.21134900 0.00000000 1
Bi Bi5 1 0.93338100 0.93338100 0.00000000 1
Bi Bi6 1 0.06661900 0.06661900 0.00000000 1
O O7 1 0.55960000 0.55960000 0.00000000 1
O O8 1 0.38461700 0.88461700 0.50000000 1
O O9 1 0.11538300 0.61538300 0.50000000 1
O O10 1 0.61538300 0.11538300 0.50000000 1
O O11 1 0.00000000 0.50000000 0.50000000 1
O O12 1 0.50000000 0.00000000 0.50000000 1
O O13 1 0.25000000 0.75000000 0.50000000 1
O O14 1 0.68178900 0.68178900 0.00000000 1
O O15 1 0.44040000 0.44040000 0.00000000 1
O O16 1 0.75000000 0.25000000 0.50000000 1
O O17 1 0.31821100 0.31821100 0.00000000 1
O O18 1 0.88461700 0.38461700 0.50000000 1
|
# generated using pymatgen
data_Ti3(BiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83810600
_cell_length_b 3.83810600
_cell_length_c 33.24183801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3(BiO3)4
_chemical_formula_sum 'Ti6 Bi8 O24'
_cell_volume 489.68743315
_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 0.50000000 0.50000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.62777600 1.0
Ti Ti2 1 0.50000000 0.50000000 0.87222400 1.0
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti4 1 0.50000000 0.50000000 0.12777600 1.0
Ti Ti5 1 0.00000000 0.00000000 0.37222400 1.0
Bi Bi6 1 0.50000000 0.50000000 0.71134900 1.0
Bi Bi7 1 0.00000000 0.00000000 0.78865100 1.0
Bi Bi8 1 0.50000000 0.50000000 0.56661900 1.0
Bi Bi9 1 0.00000000 0.00000000 0.93338100 1.0
Bi Bi10 1 0.00000000 0.00000000 0.21134900 1.0
Bi Bi11 1 0.50000000 0.50000000 0.28865100 1.0
Bi Bi12 1 0.00000000 0.00000000 0.06661900 1.0
Bi Bi13 1 0.50000000 0.50000000 0.43338100 1.0
O O14 1 0.50000000 0.50000000 0.94040000 1.0
O O15 1 0.00000000 0.50000000 0.61538300 1.0
O O16 1 0.00000000 0.50000000 0.88461700 1.0
O O17 1 0.50000000 0.00000000 0.88461700 1.0
O O18 1 0.00000000 0.50000000 0.00000000 1.0
O O19 1 0.50000000 0.00000000 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.75000000 1.0
O O21 1 0.50000000 0.50000000 0.81821100 1.0
O O22 1 0.00000000 0.00000000 0.55960000 1.0
O O23 1 0.50000000 0.00000000 0.75000000 1.0
O O24 1 0.00000000 0.00000000 0.68178900 1.0
O O25 1 0.50000000 0.00000000 0.61538300 1.0
O O26 1 0.00000000 0.00000000 0.44040000 1.0
O O27 1 0.50000000 0.00000000 0.11538300 1.0
O O28 1 0.50000000 0.00000000 0.38461700 1.0
O O29 1 0.00000000 0.50000000 0.38461700 1.0
O O30 1 0.50000000 0.00000000 0.50000000 1.0
O O31 1 0.00000000 0.50000000 0.50000000 1.0
O O32 1 0.50000000 0.00000000 0.25000000 1.0
O O33 1 0.00000000 0.00000000 0.31821100 1.0
O O34 1 0.50000000 0.50000000 0.05960000 1.0
O O35 1 0.00000000 0.50000000 0.25000000 1.0
O O36 1 0.50000000 0.50000000 0.18178900 1.0
O O37 1 0.00000000 0.50000000 0.11538300 1.0
|
[
[
1.8814710430966417,
1.90638800782585,
-0.4373560540039327
],
[
1.400657355091209,
1.4192067396499382,
12.21168637110184
],
[
2.362284731102075,
2.3935692760017617,
3.754637040890294
],
[
2.967648039218419,
3.0069496175197283,
9.032520909074528
],
[
0.7952940469748644,
0.8058263981319711,
6.933802502917605
],
[
3.512258647353173,
3.5587726902649988,
13.780729967301749
],
[
0.25068343884011035,
0.25400332538670056,
2.1855934446903835
],
[
2.1057423914337607,
2.133629458358691,
1.517962538342798
],
[
1.422209539688393,
3.3728464806377594,
12.39958994332925
],
[
0.40909759005423024,
2.34631754283979,
3.566733468633281
],
[
2.3407325465048907,
0.43992953501394017,
3.5667334686628833
],
[
-0.025081956677009343,
1.9063880078258495,
-0.2186780270167675
],
[
1.906552999773651,
7.328524669140881e-18,
-0.2186780269871651
],
[
0.9156535648713114,
2.8595820117387745,
7.983161705981265
],
[
2.565532522003633,
2.599508746935157,
5.526660918883984
],
[
1.657199694759522,
1.6791465572930084,
14.448360873649335
],
[
2.8472885213219716,
0.953194003912925,
7.9831617060108675
],
[
1.197409564189651,
1.2132672687165431,
10.439662493108148
],
[
3.3538444961390534,
1.4664584728119099,
12.399589943358851
]
] |
[
[
3.813105999547302,
0,
-0.43735605397433025
],
[
-0.0501639133540187,
3.8127760156517,
-0.4373560540335351
],
[
0,
0,
16.84103552
]
] |
[
22,
22,
22,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.486111
| 1.4193
| 0.063962
| 139
| 139
|
[
"Bi",
"O",
"Ti"
] |
mp-11374
|
mp-11374
|
DyTl
|
# generated using pymatgen
data_DyTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80262700
_cell_length_b 3.80262700
_cell_length_c 3.80262700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTl
_chemical_formula_sum 'Dy1 Tl1'
_cell_volume 54.98588033
_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
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_DyTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80262700
_cell_length_b 3.80262700
_cell_length_c 3.80262700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTl
_chemical_formula_sum 'Dy1 Tl1'
_cell_volume 54.98588033
_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 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9013134999999999,
1.9013135,
1.9013135000000003
]
] |
[
[
3.802627,
0,
2.3284374919506514e-16
],
[
-2.3284374919506514e-16,
3.802627,
2.3284374919506514e-16
],
[
0,
0,
3.802627
]
] |
[
66,
81
] |
[
1,
1,
1
] | -0.331534
| 0
| 0
| 221
| 221
|
[
"Dy",
"Tl"
] |
mp-1220377
|
mp-1220377
|
Nb6SnGe
|
# generated using pymatgen
data_Nb6SnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25768300
_cell_length_b 5.25768300
_cell_length_c 5.25768300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6SnGe
_chemical_formula_sum 'Nb6 Sn1 Ge1'
_cell_volume 145.33934321
_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
Nb Nb0 1 0.00000000 0.50000000 0.74218900 1
Nb Nb1 1 0.50000000 0.25781100 0.00000000 1
Nb Nb2 1 0.74218900 0.00000000 0.50000000 1
Nb Nb3 1 0.00000000 0.50000000 0.25781100 1
Nb Nb4 1 0.50000000 0.74218900 0.00000000 1
Nb Nb5 1 0.25781100 0.00000000 0.50000000 1
Sn Sn6 1 0.00000000 0.00000000 0.00000000 1
Ge Ge7 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Nb6SnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25768300
_cell_length_b 5.25768300
_cell_length_c 5.25768300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6SnGe
_chemical_formula_sum 'Nb6 Sn1 Ge1'
_cell_volume 145.33934321
_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
Nb Nb0 1 0.00000000 0.50000000 0.74218900 1.0
Nb Nb1 1 0.50000000 0.25781100 0.00000000 1.0
Nb Nb2 1 0.74218900 0.00000000 0.50000000 1.0
Nb Nb3 1 0.00000000 0.50000000 0.25781100 1.0
Nb Nb4 1 0.50000000 0.74218900 0.00000000 1.0
Nb Nb5 1 0.25781100 0.00000000 0.50000000 1.0
Sn Sn6 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.6097011642203635e-16,
2.6288415,
3.9021944880870003
],
[
2.6288415,
1.355488511913,
2.4396984979179957e-16
],
[
3.902194488087,
0,
2.6288415000000005
],
[
-1.6097011642203635e-16,
2.6288415,
1.3554885119130002
],
[
2.6288414999999996,
3.902194488087,
3.9991061589634583e-16
],
[
1.355488511913,
0,
2.6288415
],
[
0,
0,
0
],
[
2.6288415,
2.6288415,
2.6288415000000005
]
] |
[
[
5.257683,
0,
3.219402328440727e-16
],
[
-3.219402328440727e-16,
5.257683,
3.219402328440727e-16
],
[
0,
0,
5.257683
]
] |
[
41,
41,
41,
41,
41,
41,
50,
32
] |
[
1,
1,
1
] | -0.200549
| 0
| 0.041374
| 200
| 200
|
[
"Ge",
"Nb",
"Sn"
] |
mp-9270
|
mp-9270
|
SbIrS
|
# generated using pymatgen
data_SbIrS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09847700
_cell_length_b 6.11158400
_cell_length_c 6.11168900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbIrS
_chemical_formula_sum 'Sb4 Ir4 S4'
_cell_volume 227.79092705
_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 0.63396300 0.37965900 0.38226700 1
Sb Sb1 1 0.36603700 0.62034100 0.88226700 1
Sb Sb2 1 0.63396300 0.12034100 0.88226700 1
Sb Sb3 1 0.36603700 0.87965900 0.38226700 1
Ir Ir4 1 0.76698700 0.51101400 0.99914900 1
Ir Ir5 1 0.23301300 0.48898600 0.49914900 1
Ir Ir6 1 0.76698700 0.98898600 0.49914900 1
Ir Ir7 1 0.23301300 0.01101400 0.99914900 1
S S8 1 0.12624200 0.11814900 0.62078400 1
S S9 1 0.87375800 0.88185100 0.12078400 1
S S10 1 0.12624200 0.38185100 0.12078400 1
S S11 1 0.87375800 0.61814900 0.62078400 1
|
# generated using pymatgen
data_SbIrS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09847700
_cell_length_b 6.11158400
_cell_length_c 6.11168900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbIrS
_chemical_formula_sum 'Sb4 Ir4 S4'
_cell_volume 227.79092705
_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 0.63396300 0.37965900 0.61773300 1.0
Sb Sb1 1 0.36603700 0.62034100 0.11773300 1.0
Sb Sb2 1 0.63396300 0.12034100 0.11773300 1.0
Sb Sb3 1 0.36603700 0.87965900 0.61773300 1.0
Ir Ir4 1 0.76698700 0.51101400 0.00085100 1.0
Ir Ir5 1 0.23301300 0.48898600 0.50085100 1.0
Ir Ir6 1 0.76698700 0.98898600 0.50085100 1.0
Ir Ir7 1 0.23301300 0.01101400 0.00085100 1.0
S S8 1 0.12624200 0.11814900 0.37921600 1.0
S S9 1 0.87375800 0.88185100 0.87921600 1.0
S S10 1 0.12624200 0.38185100 0.87921600 1.0
S S11 1 0.87375800 0.61814900 0.37921600 1.0
|
[
[
3.866208774351,
2.320317869856,
2.3362970189630006
],
[
2.2322682256489994,
3.791266130144,
5.392141518963
],
[
3.866208774351,
0.735474130144,
5.392141518963
],
[
2.2322682256489994,
5.376109869855999,
2.3362970189630006
],
[
4.677452578799,
3.1231049861759996,
6.106487952661
],
[
1.4210244212009997,
2.9884790138239996,
3.0506434526610002
],
[
4.677452578799,
6.044271013824,
3.0506434526610007
],
[
1.421024421201,
0.067312986176,
6.106487952661
],
[
0.769883933434,
0.7220775380159999,
3.7940387441760004
],
[
5.328593066566,
5.389506461984,
0.7381942441760007
],
[
0.7698839334339999,
2.333714461984,
0.7381942441760002
],
[
5.328593066566,
3.7778695380159997,
3.794038744176001
]
] |
[
[
6.098477,
0,
3.7342401688618765e-16
],
[
-3.7422658916600885e-16,
6.111584,
3.7422658916600885e-16
],
[
0,
0,
6.111689
]
] |
[
51,
51,
51,
51,
77,
77,
77,
77,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.710461
| 1.3185
| 0.004433
| 29
| 29
|
[
"Sb",
"Ir",
"S"
] |
mp-1120767
|
mp-1120767
|
NaCl
|
# generated using pymatgen
data_NaCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79963400
_cell_length_b 6.79963469
_cell_length_c 7.09483800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000637
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCl
_chemical_formula_sum 'Na6 Cl6'
_cell_volume 284.08231930
_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
Na Na0 1 0.00000000 0.66920000 0.50000000 1
Na Na1 1 0.33080000 0.33080000 0.50000000 1
Na Na2 1 0.66920000 0.00000000 0.50000000 1
Na Na3 1 0.00000000 0.33657100 0.00000000 1
Na Na4 1 0.66342900 0.66342900 0.00000000 1
Na Na5 1 0.33657100 0.00000000 0.00000000 1
Cl Cl6 1 0.66666700 0.33333300 0.25044700 1
Cl Cl7 1 0.66666700 0.33333300 0.74955300 1
Cl Cl8 1 0.33333300 0.66666700 0.74955300 1
Cl Cl9 1 0.33333300 0.66666700 0.25044700 1
Cl Cl10 1 0.00000000 0.00000000 0.75091200 1
Cl Cl11 1 0.00000000 0.00000000 0.24908800 1
|
# generated using pymatgen
data_NaCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92577076
_cell_length_b 3.92577076
_cell_length_c 7.09483800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCl
_chemical_formula_sum 'Na2 Cl2'
_cell_volume 94.69411428
_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 0.33333333 0.66666667 0.75000000 1.0
Na Na1 1 0.66666667 0.33333333 0.25000000 1.0
Cl Cl2 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-2.275157894527145,
3.9406887746838963,
3.5474190000000005
],
[
1.150497330401083,
5.888656268206659,
3.547419000000002
],
[
1.1246591841259326,
1.9479674935227627,
3.547419000000001
],
[
-1.1442799876253673,
1.9819509288465833,
7.094838
],
[
2.288559510782711,
6.634861901556684e-16,
7.094838000000001
],
[
2.2555366319996475,
3.9067053393600757,
7.094838000000002
],
[
-4.600000427530998e-7,
3.9257708454711064,
5.317957107414001
],
[
-4.600000427530998e-7,
3.9257708454711064,
1.776880892586
],
[
3.399816615157035,
1.9628854227355532,
1.7768808925860005
],
[
3.399816615157035,
1.9628854227355532,
5.317957107414002
],
[
0,
0,
1.767239007744
],
[
0,
0,
5.327598992256
]
] |
[
[
6.799633690314112,
0,
1.926179458111614e-15
],
[
-3.399817535157121,
5.888656268206659,
4.1635754292399033e-16
],
[
0,
0,
7.094838
]
] |
[
11,
11,
11,
11,
11,
11,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.050846
| 4.3847
| 0.058762
| 194
| 194
|
[
"Cl",
"Na"
] |
mp-567386
|
mp-567386
|
Cs2Cd3Te4
|
# generated using pymatgen
data_Cs2Cd3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.92144299
_cell_length_b 10.92144299
_cell_length_c 10.92144299
_cell_angle_alpha 143.23139082
_cell_angle_beta 104.09129505
_cell_angle_gamma 87.44794153
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Cd3Te4
_chemical_formula_sum 'Cs4 Cd6 Te8'
_cell_volume 730.44974222
_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
Cs Cs0 1 0.87727900 0.73151100 0.60879000 1
Cs Cs1 1 0.37727900 0.76848900 0.14576800 1
Cs Cs2 1 0.62272100 0.23151100 0.85423200 1
Cs Cs3 1 0.12272100 0.26848900 0.39121000 1
Cd Cd4 1 0.97801700 0.25000000 0.72801700 1
Cd Cd5 1 0.75000000 0.75000000 0.00000000 1
Cd Cd6 1 0.47801700 0.75000000 0.72801700 1
Cd Cd7 1 0.52198300 0.25000000 0.27198300 1
Cd Cd8 1 0.25000000 0.25000000 0.00000000 1
Cd Cd9 1 0.02198300 0.75000000 0.27198300 1
Te Te10 1 0.27370700 0.91825400 0.90724100 1
Te Te11 1 0.22629300 0.13353400 0.64454700 1
Te Te12 1 0.77370700 0.86646600 0.35545300 1
Te Te13 1 0.01101300 0.36646600 0.09275900 1
Te Te14 1 0.72629300 0.08174600 0.09275900 1
Te Te15 1 0.51101300 0.41825400 0.64454700 1
Te Te16 1 0.48898700 0.58174600 0.35545300 1
Te Te17 1 0.98898700 0.63353400 0.90724100 1
|
# generated using pymatgen
data_Cs2Cd3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88900800
_cell_length_b 13.43410601
_cell_length_c 15.78537401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Cd3Te4
_chemical_formula_sum 'Cs8 Cd12 Te16'
_cell_volume 1460.89948640
_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 0.26848900 0.12272100 0.00000000 1.0
Cs Cs1 1 0.23151100 0.62272100 0.00000000 1.0
Cs Cs2 1 0.76848900 0.37727900 0.00000000 1.0
Cs Cs3 1 0.73151100 0.87727900 0.00000000 1.0
Cs Cs4 1 0.76848900 0.62272100 0.50000000 1.0
Cs Cs5 1 0.73151100 0.12272100 0.50000000 1.0
Cs Cs6 1 0.26848900 0.87727900 0.50000000 1.0
Cs Cs7 1 0.23151100 0.37727900 0.50000000 1.0
Cd Cd8 1 0.00000000 0.27198300 0.25000000 1.0
Cd Cd9 1 0.50000000 0.50000000 0.25000000 1.0
Cd Cd10 1 0.00000000 0.27198300 0.75000000 1.0
Cd Cd11 1 0.00000000 0.72801700 0.25000000 1.0
Cd Cd12 1 0.50000000 0.50000000 0.75000000 1.0
Cd Cd13 1 0.00000000 0.72801700 0.75000000 1.0
Cd Cd14 1 0.50000000 0.77198300 0.75000000 1.0
Cd Cd15 1 0.00000000 0.00000000 0.75000000 1.0
Cd Cd16 1 0.50000000 0.77198300 0.25000000 1.0
Cd Cd17 1 0.50000000 0.22801700 0.75000000 1.0
Cd Cd18 1 0.00000000 0.00000000 0.25000000 1.0
Cd Cd19 1 0.50000000 0.22801700 0.25000000 1.0
Te Te20 1 0.72410600 0.36865300 0.64236000 1.0
Te Te21 1 0.72410600 0.63134700 0.85764000 1.0
Te Te22 1 0.27589400 0.36865300 0.14236000 1.0
Te Te23 1 0.27589400 0.63134700 0.64236000 1.0
Te Te24 1 0.27589400 0.63134700 0.35764000 1.0
Te Te25 1 0.72410600 0.63134700 0.14236000 1.0
Te Te26 1 0.27589400 0.36865300 0.85764000 1.0
Te Te27 1 0.72410600 0.36865300 0.35764000 1.0
Te Te28 1 0.22410600 0.86865300 0.14236000 1.0
Te Te29 1 0.22410600 0.13134700 0.35764000 1.0
Te Te30 1 0.77589400 0.86865300 0.64236000 1.0
Te Te31 1 0.77589400 0.13134700 0.14236000 1.0
Te Te32 1 0.77589400 0.13134700 0.85764000 1.0
Te Te33 1 0.22410600 0.13134700 0.64236000 1.0
Te Te34 1 0.77589400 0.86865300 0.35764000 1.0
Te Te35 1 0.22410600 0.86865300 0.85764000 1.0
|
[
[
4.164256485268143,
8.975162835169375,
4.25634205111516
],
[
2.5495014883155807,
3.8598216294814622,
8.30721171654378
],
[
6.733937691338192,
6.370860781894365,
7.4459673937951605
],
[
5.11918269438563,
1.2555195762064524,
11.496837059223779
],
[
2.947001159989531,
4.890440114238639,
2.0543214477216507
],
[
5.589564729964397,
2.557670602843958,
5.024653772127152
],
[
7.588720749816417,
10.005781319926554,
9.93091100289112
],
[
1.6947184298373559,
0.2249010914492743,
5.8222681074478215
],
[
3.693874449689376,
7.673011808531871,
10.728525338211787
],
[
6.336438019664242,
5.3402422971371895,
13.69885766261729
],
[
5.111525734222536,
10.118011905979344,
11.358129228211062
],
[
5.206368717854332,
5.2280117110843936,
11.072759723536203
],
[
4.077070461799442,
5.002670700291432,
4.680419386802735
],
[
7.99742462818291,
7.430473020605385,
14.727498378790747
],
[
4.171913445431237,
0.11267050539648235,
4.395049882127877
],
[
6.28585059105414,
2.3151318149174696,
7.824747098944968
],
[
2.9975885885996334,
7.915550596458359,
7.92843201139397
],
[
1.2860145514708643,
2.8002093907704433,
1.0256807315481924
]
] |
[
[
6.537409870101907,
0,
2.1727179890848345
],
[
2.7460293095518655,
10.230682411375827,
2.659018129398054
],
[
0,
0,
10.92144299185605
]
] |
[
55,
55,
55,
55,
48,
48,
48,
48,
48,
48,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.906136
| 1.5587
| 0
| 72
| 72
|
[
"Cd",
"Cs",
"Te"
] |
mp-9517
|
mp-9517
|
SrTiN2
|
# generated using pymatgen
data_SrTiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90162200
_cell_length_b 3.90162200
_cell_length_c 7.76092200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTiN2
_chemical_formula_sum 'Sr2 Ti2 N4'
_cell_volume 118.14183212
_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 0.16158500 1
Sr Sr1 1 0.50000000 0.00000000 0.83841500 1
Ti Ti2 1 0.50000000 0.00000000 0.41362700 1
Ti Ti3 1 0.00000000 0.50000000 0.58637300 1
N N4 1 0.00000000 0.50000000 0.82362600 1
N N5 1 0.50000000 0.00000000 0.17637400 1
N N6 1 0.00000000 0.00000000 0.50000000 1
N N7 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_SrTiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90162200
_cell_length_b 3.90162200
_cell_length_c 7.76092200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTiN2
_chemical_formula_sum 'Sr2 Ti2 N4'
_cell_volume 118.14183212
_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 0.16158500 1.0
Sr Sr1 1 0.50000000 0.00000000 0.83841500 1.0
Ti Ti2 1 0.50000000 0.00000000 0.41362700 1.0
Ti Ti3 1 0.00000000 0.50000000 0.58637300 1.0
N N4 1 0.00000000 0.50000000 0.82362600 1.0
N N5 1 0.50000000 0.00000000 0.17637400 1.0
N N6 1 0.00000000 0.00000000 0.50000000 1.0
N N7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.1945272234457236e-16,
1.950811,
1.2540485813700002
],
[
1.950811,
0,
6.506873418630001
],
[
1.950811,
0,
3.210126884094
],
[
-1.1945272234457236e-16,
1.950811,
4.550795115906
],
[
-1.1945272234457236e-16,
1.950811,
6.392097143172
],
[
1.950811,
0,
1.3688248568280001
],
[
0,
0,
3.880461
],
[
1.9508109999999999,
1.950811,
3.8804610000000004
]
] |
[
[
3.901622,
0,
2.3890544468914473e-16
],
[
-2.3890544468914473e-16,
3.901622,
2.3890544468914473e-16
],
[
0,
0,
7.760922
]
] |
[
38,
38,
22,
22,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.542317
| 0.7925
| 0
| 129
| 129
|
[
"Sr",
"Ti",
"N"
] |
mp-976259
|
mp-976259
|
LiTmRh2
|
# generated using pymatgen
data_LiTmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50594463
_cell_length_b 4.50594463
_cell_length_c 4.50594463
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTmRh2
_chemical_formula_sum 'Li1 Tm1 Rh2'
_cell_volume 64.69080462
_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 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiTmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37236801
_cell_length_b 6.37236801
_cell_length_c 6.37236801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTmRh2
_chemical_formula_sum 'Li4 Tm4 Rh8'
_cell_volume 258.76321933
_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 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 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
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.601508345084049,
1.8395441921223246,
4.50594463
],
[
0,
0,
0
],
[
3.902262517626073,
2.759316288183486,
6.758916944999999
],
[
1.3007541725420242,
0.9197720960611616,
2.2529723149999996
]
] |
[
[
3.9022625176260735,
0,
2.2529723149999996
],
[
1.3007541725420237,
3.6790883842446482,
2.2529723149999996
],
[
0,
0,
4.50594463
]
] |
[
3,
69,
45,
45
] |
[
1,
1,
1
] | -0.564951
| 0
| 0.019981
| 225
| 225
|
[
"Li",
"Tm",
"Rh"
] |
mp-1187628
|
mp-1187628
|
TmZrCo2
|
# generated using pymatgen
data_TmZrCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57235044
_cell_length_b 4.57235044
_cell_length_c 4.57235044
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZrCo2
_chemical_formula_sum 'Tm1 Zr1 Co2'
_cell_volume 67.59328098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.75000000 0.75000000 0.75000000 1
Co Co3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_TmZrCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46628000
_cell_length_b 6.46628000
_cell_length_c 6.46628000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZrCo2
_chemical_formula_sum 'Tm4 Zr4 Co8'
_cell_volume 270.37312443
_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
Tm Tm0 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr6 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr7 1 0.50000000 0.50000000 0.00000000 1.0
Co Co8 1 0.75000000 0.25000000 0.25000000 1.0
Co Co9 1 0.75000000 0.25000000 0.75000000 1.0
Co Co10 1 0.75000000 0.75000000 0.75000000 1.0
Co Co11 1 0.75000000 0.75000000 0.25000000 1.0
Co Co12 1 0.25000000 0.25000000 0.75000000 1.0
Co Co13 1 0.25000000 0.25000000 0.25000000 1.0
Co Co14 1 0.25000000 0.75000000 0.25000000 1.0
Co Co15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.6398477573633046,
1.866654250531691,
4.572350440000001
],
[
0,
0,
0
],
[
1.3199238786816518,
0.9333271252658455,
2.28617522
],
[
3.959771636044956,
2.7999813757975374,
6.858525660000001
]
] |
[
[
3.9597716360449557,
0,
2.2861752200000005
],
[
1.319923878681652,
3.7333085010633837,
2.2861752200000005
],
[
0,
0,
4.57235044
]
] |
[
69,
40,
27,
27
] |
[
1,
1,
1
] | -0.261192
| 0
| 0.005419
| 225
| 225
|
[
"Co",
"Tm",
"Zr"
] |
mp-1183321
|
mp-1183321
|
BaSr2Ca
|
# generated using pymatgen
data_BaSr2Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66677951
_cell_length_b 6.66677951
_cell_length_c 6.66677951
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr2Ca
_chemical_formula_sum 'Ba1 Sr2 Ca1'
_cell_volume 209.52375948
_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 0.50000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Sr Sr2 1 0.75000000 0.75000000 0.75000000 1
Ca Ca3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_BaSr2Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42825000
_cell_length_b 9.42825000
_cell_length_c 9.42825000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr2Ca
_chemical_formula_sum 'Ba4 Sr8 Ca4'
_cell_volume 838.09503801
_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 0.00000000 0.50000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.50000000 1.0
Ba Ba3 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr5 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr6 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr7 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr8 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr9 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr10 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr11 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca12 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca13 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca14 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.8490669447263803,
2.7217013378570103,
6.66677951
],
[
5.773600417089571,
4.082552006785516,
10.000169264999998
],
[
1.9245334723631904,
1.3608506689285058,
3.333389755
],
[
0,
0,
0
]
] |
[
[
5.773600417089572,
0,
3.333389754999999
],
[
1.9245334723631893,
5.443402675714021,
3.3333897550000002
],
[
0,
0,
6.666779509999999
]
] |
[
56,
38,
38,
20
] |
[
1,
1,
1
] | 0.020523
| 0
| 0.024299
| 225
| 225
|
[
"Ba",
"Ca",
"Sr"
] |
mp-998971
|
mp-998971
|
TiFeCoSi
|
# generated using pymatgen
data_TiFeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04775499
_cell_length_b 4.04775499
_cell_length_c 4.04775499
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFeCoSi
_chemical_formula_sum 'Ti1 Fe1 Co1 Si1'
_cell_volume 46.89512003
_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
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1
Co Co2 1 0.75000000 0.75000000 0.75000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TiFeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72439000
_cell_length_b 5.72439000
_cell_length_c 5.72439000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFeCoSi
_chemical_formula_sum 'Ti4 Fe4 Co4 Si4'
_cell_volume 187.58048052
_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 0.00000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe6 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.75000000 0.25000000 1.0
Co Co8 1 0.75000000 0.75000000 0.25000000 1.0
Co Co9 1 0.75000000 0.25000000 0.75000000 1.0
Co Co10 1 0.25000000 0.75000000 0.75000000 1.0
Co Co11 1 0.25000000 0.25000000 0.25000000 1.0
Si Si12 1 0.00000000 0.00000000 0.00000000 1.0
Si Si13 1 0.00000000 0.50000000 0.50000000 1.0
Si Si14 1 0.50000000 0.00000000 0.50000000 1.0
Si Si15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.3369724330901507,
1.6524890548840712,
4.04775499
],
[
3.505458649635227,
2.478733582326106,
6.0716324849999985
],
[
1.1684862165450756,
0.826244527442035,
2.0238774949999994
],
[
0,
0,
0
]
] |
[
[
3.5054586496352265,
0,
2.0238774949999994
],
[
1.1684862165450765,
3.3049781097681414,
2.0238774949999994
],
[
0,
0,
4.04775499
]
] |
[
22,
26,
27,
14
] |
[
1,
1,
1
] | -0.637907
| 0
| 0.02919
| 216
| 216
|
[
"Ti",
"Fe",
"Co",
"Si"
] |
mp-19769
|
mp-19769
|
Tb3InN
|
# generated using pymatgen
data_Tb3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84845000
_cell_length_b 4.84845000
_cell_length_c 4.84845000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3InN
_chemical_formula_sum 'Tb3 In1 N1'
_cell_volume 113.97478033
_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
Tb Tb0 1 0.50000000 0.50000000 0.00000000 1
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Tb3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84845000
_cell_length_b 4.84845000
_cell_length_c 4.84845000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3InN
_chemical_formula_sum 'Tb3 In1 N1'
_cell_volume 113.97478033
_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
Tb Tb0 1 0.50000000 0.50000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.424225,
2.424225,
2.968819386662992e-16
],
[
-1.484409693331496e-16,
2.424225,
2.424225
],
[
2.424225,
0,
2.424225
],
[
0,
0,
0
],
[
2.424225,
2.424225,
2.4242250000000003
]
] |
[
[
4.84845,
0,
2.968819386662992e-16
],
[
-2.968819386662992e-16,
4.84845,
2.968819386662992e-16
],
[
0,
0,
4.84845
]
] |
[
65,
65,
65,
49,
7
] |
[
1,
1,
1
] | -1.057309
| 0
| 0
| 221
| 221
|
[
"In",
"N",
"Tb"
] |
mp-2423
|
mp-2423
|
US
|
# generated using pymatgen
data_US
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86027270
_cell_length_b 3.86027270
_cell_length_c 3.86027270
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US
_chemical_formula_sum 'U1 S1'
_cell_volume 40.67606728
_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 0.50000000 1
S S1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_US
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45925001
_cell_length_b 5.45925001
_cell_length_c 5.45925001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US
_chemical_formula_sum 'U4 S4'
_cell_volume 162.70426972
_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
U U0 1 0.00000000 0.50000000 0.00000000 1.0
U U1 1 0.00000000 0.00000000 0.50000000 1.0
U U2 1 0.50000000 0.50000000 0.50000000 1.0
U U3 1 0.50000000 0.00000000 0.00000000 1.0
S S4 1 0.00000000 0.00000000 0.00000000 1.0
S S5 1 0.00000000 0.50000000 0.50000000 1.0
S S6 1 0.50000000 0.00000000 0.50000000 1.0
S S7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.228729482490363,
1.575949730499321,
3.8602726999999994
],
[
0,
0,
0
]
] |
[
[
3.3430942237355454,
0,
1.9301363499999995
],
[
1.1143647412451816,
3.151899460998641,
1.9301363500000002
],
[
0,
0,
3.8602727
]
] |
[
92,
16
] |
[
1,
1,
1
] | -1.623772
| 0
| 0
| 225
| 225
|
[
"U",
"S"
] |
mp-972002
|
mp-972002
|
Ac3Yb
|
# generated using pymatgen
data_Ac3Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95127736
_cell_length_b 7.95127736
_cell_length_c 6.39753900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999466
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Yb
_chemical_formula_sum 'Ac6 Yb2'
_cell_volume 350.28166302
_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
Ac Ac0 1 0.16648900 0.33297700 0.25000000 1
Ac Ac1 1 0.66702300 0.83351100 0.25000000 1
Ac Ac2 1 0.16648900 0.83351100 0.25000000 1
Ac Ac3 1 0.83351100 0.66702300 0.75000000 1
Ac Ac4 1 0.33297700 0.16648900 0.75000000 1
Ac Ac5 1 0.83351100 0.16648900 0.75000000 1
Yb Yb6 1 0.33333300 0.66666700 0.75000000 1
Yb Yb7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Ac3Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95127736
_cell_length_b 7.95127736
_cell_length_c 6.39753900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Yb
_chemical_formula_sum 'Ac6 Yb2'
_cell_volume 350.28164430
_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
Ac Ac0 1 0.16648850 0.33297700 0.25000000 1.0
Ac Ac1 1 0.66702300 0.83351150 0.25000000 1.0
Ac Ac2 1 0.16648850 0.83351150 0.25000000 1.0
Ac Ac3 1 0.83351150 0.66702300 0.75000000 1.0
Ac Ac4 1 0.33297700 0.16648850 0.75000000 1.0
Ac Ac5 1 0.83351150 0.16648850 0.75000000 1.0
Yb Yb6 1 0.33333333 0.66666667 0.75000000 1.0
Yb Yb7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
4.798154250000001,
5.739563878210158,
-1.989946841624478
],
[
4.7981542500000005,
2.292882471226874,
-0.0000041893366541144215
],
[
4.798154250000001,
5.7395638782101575,
1.9899378204857625
],
[
1.5993847500000005,
1.1464446786177167,
5.965584879844491
],
[
1.5993847500000018,
4.593126085600998,
3.975642227556667
],
[
1.5993847500000005,
1.1464446786177158,
1.98570021773425
],
[
1.5993847500000018,
4.590672371218583,
-4.2785332373754467e-7
],
[
4.7981542500000005,
2.2953361856092918,
3.9756384660733373
]
] |
[
[
6.397539,
0,
3.9173628293851793e-16
],
[
2.6363556821214332e-15,
6.886008556827874,
-3.9756393217799872
],
[
0,
0,
7.95127736
]
] |
[
89,
89,
89,
89,
89,
89,
70,
70
] |
[
1,
1,
1
] | 0.055928
| 0
| 0.055928
| 194
| 194
|
[
"Ac",
"Yb"
] |
mp-16433
|
mp-16433
|
Ca2Ga2O5
|
# generated using pymatgen
data_Ca2Ga2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33177433
_cell_length_b 8.33177433
_cell_length_c 8.33177433
_cell_angle_alpha 141.95857599
_cell_angle_beta 140.36649303
_cell_angle_gamma 56.10271521
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Ga2O5
_chemical_formula_sum 'Ca4 Ga4 O10'
_cell_volume 225.58705770
_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 0.13605100 0.59187600 0.51270100 1
Ca Ca1 1 0.86394900 0.37665000 0.45582600 1
Ca Ca2 1 0.57917600 0.09187600 0.45582600 1
Ca Ca3 1 0.42082400 0.87665000 0.51270100 1
Ga Ga4 1 0.82053300 0.70358700 0.02412100 1
Ga Ga5 1 0.17946700 0.20358700 0.88305400 1
Ga Ga6 1 0.50000000 0.49763300 0.99763300 1
Ga Ga7 1 0.00000000 0.99763300 0.99763300 1
O O8 1 0.76015300 0.26123700 0.99125900 1
O O9 1 0.23984700 0.23110600 0.50108300 1
O O10 1 0.76997700 0.76123700 0.50108300 1
O O11 1 0.23002300 0.73110600 0.99125900 1
O O12 1 0.12631500 0.85359200 0.47990700 1
O O13 1 0.87368500 0.35359200 0.72727700 1
O O14 1 0.43144800 0.39194400 0.10692300 1
O O15 1 0.56855200 0.67547500 0.96049600 1
O O16 1 0.21497900 0.17547500 0.10692300 1
O O17 1 0.78502100 0.89194400 0.96049600 1
|
# generated using pymatgen
data_Ca2Ga2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43081600
_cell_length_b 5.64916000
_cell_length_c 14.70602199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Ga2O5
_chemical_formula_sum 'Ca8 Ga8 O20'
_cell_volume 451.17411485
_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 0.01573650 0.02843800 0.60761350 1.0
Ca Ca1 1 0.51573650 0.47156200 0.89238650 1.0
Ca Ca2 1 0.51573650 0.47156200 0.60761350 1.0
Ca Ca3 1 0.01573650 0.02843800 0.89238650 1.0
Ca Ca4 1 0.51573650 0.52843800 0.10761350 1.0
Ca Ca5 1 0.01573650 0.97156200 0.39238650 1.0
Ca Ca6 1 0.01573650 0.97156200 0.10761350 1.0
Ca Ca7 1 0.51573650 0.52843800 0.39238650 1.0
Ga Ga8 1 0.04641200 0.57053350 0.75000000 1.0
Ga Ga9 1 0.54641200 0.92946650 0.75000000 1.0
Ga Ga10 1 0.50236650 0.00000000 0.00000000 1.0
Ga Ga11 1 0.00236650 0.50000000 0.00000000 1.0
Ga Ga12 1 0.54641200 0.07053350 0.25000000 1.0
Ga Ga13 1 0.04641200 0.42946650 0.25000000 1.0
Ga Ga14 1 0.00236650 0.50000000 0.50000000 1.0
Ga Ga15 1 0.50236650 0.00000000 0.50000000 1.0
O O16 1 0.25382800 0.74508750 0.51506600 1.0
O O17 1 0.75382800 0.75491250 0.98493400 1.0
O O18 1 0.75382800 0.75491250 0.51506600 1.0
O O19 1 0.25382800 0.74508750 0.98493400 1.0
O O20 1 0.89640750 0.87631500 0.75000000 1.0
O O21 1 0.39640750 0.62368500 0.75000000 1.0
O O22 1 0.46629000 0.07321350 0.85823500 1.0
O O23 1 0.96629000 0.42678650 0.64176500 1.0
O O24 1 0.46629000 0.07321350 0.64176500 1.0
O O25 1 0.96629000 0.42678650 0.85823500 1.0
O O26 1 0.75382800 0.24508750 0.01506600 1.0
O O27 1 0.25382800 0.25491250 0.48493400 1.0
O O28 1 0.25382800 0.25491250 0.01506600 1.0
O O29 1 0.75382800 0.24508750 0.48493400 1.0
O O30 1 0.39640750 0.37631500 0.25000000 1.0
O O31 1 0.89640750 0.12368500 0.25000000 1.0
O O32 1 0.96629000 0.57321350 0.35823500 1.0
O O33 1 0.46629000 0.92678650 0.14176500 1.0
O O34 1 0.96629000 0.57321350 0.14176500 1.0
O O35 1 0.46629000 0.92678650 0.35823500 1.0
|
[
[
1.3634458332057182,
4.556000073360235,
4.2173233580491045
],
[
2.9490506627188147,
0.7174594402918854,
0.4850694828055552
],
[
4.223150197137801,
2.21919832637314,
4.180990806922747
],
[
0.08934629878673238,
3.05426118727898,
0.5214020339319114
],
[
0.9267955967405728,
0.9464119585366052,
3.4618493019295187
],
[
3.0707014534704236,
4.327047555115516,
1.3491339327092224
],
[
2.2248912439439317,
2.63672975682606,
-1.8383583488106023
],
[
4.461935371053921,
5.27345951365212,
4.650868144471524
],
[
1.0282177474302598,
1.26482344397092,
7.212341688662056
],
[
0.8394030955880848,
4.0086360696812005,
-1.667138600023543
],
[
3.6018526049074717,
1.2130169777088013,
6.346177578132554
],
[
3.4000661536398966,
4.060442535943318,
-2.5709313577963067
],
[
1.2386313906069453,
4.607342475185153,
1.8668165290602188
],
[
4.299201242943997,
0.6661170384669685,
2.413155383701696
],
[
3.092726361135387,
2.99823595340594,
0.07789869400650572
],
[
1.7275111242516432,
2.27522356024618,
4.449451240453676
],
[
4.061227771438132,
4.139776460866701,
2.887331433555083
],
[
0.7590097139488992,
1.1336830527854198,
1.6400185009050992
]
] |
[
[
5.134297915529023,
0,
-1.7699568683022648
],
[
-0.6602096613090456,
5.27345951365212,
-1.9151388051334826
],
[
0,
0,
8.33177433
]
] |
[
20,
20,
20,
20,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.768388
| 2.3148
| 0.033515
| 46
| 46
|
[
"Ca",
"Ga",
"O"
] |
mp-10344
|
mp-10344
|
Ba2PrNbO6
|
# generated using pymatgen
data_Ba2PrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15465400
_cell_length_b 6.18161700
_cell_length_c 10.63137520
_cell_angle_alpha 54.84412525
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrNbO6
_chemical_formula_sum 'Ba4 Pr2 Nb2 O12'
_cell_volume 330.69680647
_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 0.51512800 0.75667200 0.74887400 1
Ba Ba1 1 0.98487200 0.75667200 0.24887400 1
Ba Ba2 1 0.01512800 0.24332800 0.75112600 1
Ba Ba3 1 0.48487200 0.24332800 0.25112600 1
Pr Pr4 1 0.50000000 0.50000000 0.50000000 1
Pr Pr5 1 0.00000000 0.50000000 0.00000000 1
Nb Nb6 1 0.50000000 0.00000000 0.00000000 1
Nb Nb7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.99044000 0.70559900 0.72933000 1
O O9 1 0.49044000 0.29440100 0.77067000 1
O O10 1 0.00956000 0.29440100 0.27067000 1
O O11 1 0.50956000 0.70559900 0.22933000 1
O O12 1 0.78727800 0.21318000 0.53441600 1
O O13 1 0.28727800 0.78682000 0.96558400 1
O O14 1 0.21272200 0.78682000 0.46558400 1
O O15 1 0.71272200 0.21318000 0.03441600 1
O O16 1 0.24857500 0.17371100 0.03562400 1
O O17 1 0.74857500 0.82628900 0.46437600 1
O O18 1 0.75142500 0.82628900 0.96437600 1
O O19 1 0.25142500 0.17371100 0.53562400 1
|
# generated using pymatgen
data_Ba2PrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18161700
_cell_length_b 6.15465400
_cell_length_c 10.63137520
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.15587475
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrNbO6
_chemical_formula_sum 'Ba4 Pr2 Nb2 O12'
_cell_volume 330.69680643
_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 0.75667200 0.48487200 0.25112600 1.0
Ba Ba1 1 0.75667200 0.01512800 0.75112600 1.0
Ba Ba2 1 0.24332800 0.98487200 0.24887400 1.0
Ba Ba3 1 0.24332800 0.51512800 0.74887400 1.0
Pr Pr4 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr5 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb6 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.70559900 0.00956000 0.27067000 1.0
O O9 1 0.29440100 0.50956000 0.22933000 1.0
O O10 1 0.29440100 0.99044000 0.72933000 1.0
O O11 1 0.70559900 0.49044000 0.77067000 1.0
O O12 1 0.21318000 0.21272200 0.46558400 1.0
O O13 1 0.78682000 0.71272200 0.03441600 1.0
O O14 1 0.78682000 0.78727800 0.53441600 1.0
O O15 1 0.21318000 0.28727800 0.96558400 1.0
O O16 1 0.17371100 0.75142500 0.96437600 1.0
O O17 1 0.82628900 0.25142500 0.53562400 1.0
O O18 1 0.82628900 0.24857500 0.03562400 1.0
O O19 1 0.17371100 0.74857500 0.46437600 1.0
|
[
[
2.9842193942880004,
3.0564523349532076,
6.530548824398123
],
[
0.0931076057120005,
6.14718709991942,
2.205749028636125
],
[
6.0615463942879995,
0.03428243001300555,
6.529248108660477
],
[
3.1704346057120003,
3.1250171949792183,
2.2044483128984806
],
[
3.077327,
0,
4.346149182205149
],
[
6.154654,
3.090734764966213,
8.71364775085345
],
[
3.077327,
4.307011498026357e-33,
8.692298364410298
],
[
-1.8925292184646597e-16,
3.090734764966213,
4.367498568648301
],
[
0.058838492240000546,
3.492969168748445,
6.363681804409001
],
[
3.1361654922399995,
5.779235126150192,
6.738813901535905
],
[
6.095815507759999,
2.6885003611839795,
2.3713153328876033
],
[
3.01848850776,
0.4022344037822328,
1.9961832357606988
],
[
1.3092303081880003,
1.5602276352330637,
4.656080663786289
],
[
4.386557308188,
1.5305071297331485,
8.403716269272312
],
[
4.845423691812,
4.621241894699363,
4.078916473510314
],
[
1.7680966918120007,
4.650962400199277,
0.3312808680242919
],
[
4.62476088195,
4.887471605884021,
0.3434148621979025
],
[
1.5474338819499998,
4.3847326890146165,
4.066782479336704
],
[
1.52989311805,
1.2939979240484032,
8.3915822750987
],
[
4.60722011805,
1.7967368409178082,
4.6682146579599
]
] |
[
[
6.154654,
0,
3.768638660479727e-16
],
[
-3.7850584369293195e-16,
6.181469529932426,
0.042698772886304304
],
[
0,
0,
8.692298364410298
]
] |
[
56,
56,
56,
56,
59,
59,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.355874
| 2.9817
| 0
| 14
| 14
|
[
"Ba",
"Nb",
"O",
"Pr"
] |
mp-1220452
|
mp-1220452
|
NbCu3(SeS)2
|
# generated using pymatgen
data_NbCu3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61866591
_cell_length_b 5.61866591
_cell_length_c 5.61475200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.54106334
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCu3(SeS)2
_chemical_formula_sum 'Nb1 Cu3 Se2 S2'
_cell_volume 177.19027738
_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
Nb Nb0 1 0.00000000 0.00000000 0.99759000 1
Cu Cu1 1 0.50000000 0.00000000 0.01494800 1
Cu Cu2 1 0.00000000 0.50000000 0.01494800 1
Cu Cu3 1 0.00000000 0.00000000 0.49227500 1
Se Se4 1 0.74210300 0.74210300 0.74838400 1
Se Se5 1 0.25789700 0.25789700 0.74838400 1
S S6 1 0.23506500 0.76493500 0.24173500 1
S S7 1 0.76493500 0.23506500 0.24173500 1
|
# generated using pymatgen
data_NbCu3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83841800
_cell_length_b 8.05213200
_cell_length_c 5.61475200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCu3(SeS)2
_chemical_formula_sum 'Nb2 Cu6 Se4 S4'
_cell_volume 354.38055461
_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
Nb Nb0 1 0.00000000 0.00000000 0.00241000 1.0
Nb Nb1 1 0.50000000 0.50000000 0.00241000 1.0
Cu Cu2 1 0.25000000 0.25000000 0.98505200 1.0
Cu Cu3 1 0.25000000 0.75000000 0.98505200 1.0
Cu Cu4 1 0.00000000 0.00000000 0.50772500 1.0
Cu Cu5 1 0.75000000 0.75000000 0.98505200 1.0
Cu Cu6 1 0.75000000 0.25000000 0.98505200 1.0
Cu Cu7 1 0.50000000 0.50000000 0.50772500 1.0
Se Se8 1 0.74210300 0.00000000 0.25161600 1.0
Se Se9 1 0.25789700 0.00000000 0.25161600 1.0
Se Se10 1 0.24210300 0.50000000 0.25161600 1.0
Se Se11 1 0.75789700 0.50000000 0.25161600 1.0
S S12 1 0.50000000 0.73506500 0.75826500 1.0
S S13 1 0.50000000 0.26493500 0.75826500 1.0
S S14 1 0.00000000 0.23506500 0.75826500 1.0
S S15 1 0.00000000 0.76493500 0.75826500 1.0
|
[
[
0.013531552320000131,
0,
8.285686118091551e-19
],
[
5.530822687104,
0,
2.8093329550000004
],
[
5.530822687104,
2.808316840263704,
5.543113433268172
],
[
2.8507499592,
0,
1.7455809063518638e-16
],
[
1.4127614392319996,
4.1681207042204305,
4.057493388528491
],
[
1.4127614392320005,
1.448512976306977,
1.4100675680078536
],
[
4.25746992528,
4.296359684414233,
1.205166234556429
],
[
4.25746992528,
1.320273996113175,
4.262394721979917
]
] |
[
[
5.614752,
0,
3.4380440324031e-16
],
[
-3.4391962294205546e-16,
5.616633680527409,
-0.15110495346365524
],
[
0,
0,
5.61866591
]
] |
[
41,
29,
29,
29,
34,
34,
16,
16
] |
[
1,
1,
1
] | -0.802528
| 1.6187
| 0
| 35
| 35
|
[
"Cu",
"Nb",
"S",
"Se"
] |
mp-1217983
|
mp-1217983
|
TaCo6Mo
|
# generated using pymatgen
data_TaCo6Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17649597
_cell_length_b 5.17649597
_cell_length_c 4.14880500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999957
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCo6Mo
_chemical_formula_sum 'Ta1 Co6 Mo1'
_cell_volume 96.27763561
_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
Co Co1 1 0.84163700 0.15836300 0.00000000 1
Co Co2 1 0.84163700 0.68327400 0.00000000 1
Co Co3 1 0.31672600 0.15836300 0.00000000 1
Co Co4 1 0.16225800 0.83774200 0.50000000 1
Co Co5 1 0.16225800 0.32451500 0.50000000 1
Co Co6 1 0.67548500 0.83774200 0.50000000 1
Mo Mo7 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_TaCo6Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17649597
_cell_length_b 5.17649597
_cell_length_c 4.14880500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCo6Mo
_chemical_formula_sum 'Ta1 Co6 Mo1'
_cell_volume 96.27763532
_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
Co Co1 1 0.84163700 0.15836300 0.00000000 1.0
Co Co2 1 0.84163700 0.68327400 0.00000000 1.0
Co Co3 1 0.31672600 0.15836300 0.00000000 1.0
Co Co4 1 0.16225800 0.83774200 0.50000000 1.0
Co Co5 1 0.16225800 0.32451600 0.50000000 1.0
Co Co6 1 0.67548400 0.83774200 0.50000000 1.0
Mo Mo7 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
2.0744025000000006,
1.4943256773441174,
2.588247973785212
],
[
2.71804522472196e-16,
0.7099376917237397,
1.2296481416176424
],
[
2.7180452247219593e-16,
0.7099376917237397,
3.9468478177263138
],
[
1.1727295093403582e-15,
3.0631016485848734,
2.58824796201168
],
[
2.0744025000000015,
3.755578144768847,
1.328356132164312
],
[
2.0744025000000015,
3.755578144768847,
-1.3283613650308788
],
[
2.0744025000000006,
1.454793291549979,
-0.000002599166086224436
],
[
4.148805000000001,
2.988651354688235,
-2.2429577106306847e-8
]
] |
[
[
4.148805,
0,
2.5404103817682677e-16
],
[
1.7163385542847501e-15,
4.482977032032353,
-2.5882480186443666
],
[
0,
0,
5.176495970000001
]
] |
[
73,
27,
27,
27,
27,
27,
27,
42
] |
[
1,
1,
1
] | -0.142586
| 0
| 0.003103
| 187
| 187
|
[
"Co",
"Mo",
"Ta"
] |
mp-1185765
|
mp-1185765
|
Mg2IrAu
|
# generated using pymatgen
data_Mg2IrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52473669
_cell_length_b 4.52473669
_cell_length_c 4.52473669
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2IrAu
_chemical_formula_sum 'Mg2 Ir1 Au1'
_cell_volume 65.50356503
_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 0.25000000 0.25000000 0.25000000 1
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Mg2IrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39894399
_cell_length_b 6.39894399
_cell_length_c 6.39894399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2IrAu
_chemical_formula_sum 'Mg8 Ir4 Au4'
_cell_volume 262.01425929
_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 0.75000000 0.25000000 0.75000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg2 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg4 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg6 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir11 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
|
[
[
3.9185369189755144,
2.7708240277374276,
6.787105035
],
[
1.3061789729918383,
0.9236080092458097,
2.262368344999999
],
[
0,
0,
0
],
[
2.612357945983677,
1.847216018491618,
4.524736689999999
]
] |
[
[
3.918536918975515,
0,
2.2623683449999996
],
[
1.3061789729918376,
3.694432036983237,
2.2623683449999996
],
[
0,
0,
4.52473669
]
] |
[
12,
12,
77,
79
] |
[
1,
1,
1
] | -0.441901
| 0
| 0.038467
| 225
| 225
|
[
"Au",
"Ir",
"Mg"
] |
mp-862882
|
mp-862882
|
CaPmAu2
|
# generated using pymatgen
data_CaPmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18198962
_cell_length_b 5.18198962
_cell_length_c 5.18198962
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPmAu2
_chemical_formula_sum 'Ca1 Pm1 Au2'
_cell_volume 98.39535981
_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 0.00000000 0.00000000 0.00000000 1
Pm Pm1 1 0.50000000 0.50000000 0.50000000 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_CaPmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32844000
_cell_length_b 7.32844000
_cell_length_c 7.32844000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPmAu2
_chemical_formula_sum 'Ca4 Pm4 Au8'
_cell_volume 393.58143937
_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 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
Pm Pm4 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm5 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm6 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm7 1 0.50000000 0.00000000 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
|
[
[
0,
0,
0
],
[
2.9918231020448474,
2.115538403566483,
5.1819896199999995
],
[
4.48773465306727,
3.173307605349725,
7.77298443
],
[
1.4959115510224232,
1.0577692017832414,
2.5909948099999998
]
] |
[
[
4.487734653067271,
0,
2.59099481
],
[
1.4959115510224226,
4.231076807132967,
2.5909948099999998
],
[
0,
0,
5.18198962
]
] |
[
20,
61,
79,
79
] |
[
1,
1,
1
] | -0.814345
| 0
| 0
| 225
| 225
|
[
"Ca",
"Pm",
"Au"
] |
mp-1225624
|
mp-1225624
|
Eu2MgGa3
|
# generated using pymatgen
data_Eu2MgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95717686
_cell_length_b 5.95717686
_cell_length_c 7.65333336
_cell_angle_alpha 50.70424036
_cell_angle_beta 50.70424036
_cell_angle_gamma 46.56947569
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2MgGa3
_chemical_formula_sum 'Eu2 Mg1 Ga3'
_cell_volume 142.86107814
_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 0.95330000 0.95330000 0.79847700 1
Eu Eu1 1 0.04578500 0.04578500 0.20166400 1
Mg Mg2 1 0.33623700 0.33623700 0.59783600 1
Ga Ga3 1 0.66924800 0.66924800 0.39772500 1
Ga Ga4 1 0.65417600 0.65417600 0.78896500 1
Ga Ga5 1 0.34125300 0.34125300 0.21533400 1
|
# generated using pymatgen
data_Eu2MgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94395001
_cell_length_b 4.70975400
_cell_length_c 7.65333336
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.58900918
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2MgGa3
_chemical_formula_sum 'Eu4 Mg2 Ga6'
_cell_volume 285.72215674
_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 0.45330000 0.50000000 0.20152300 1.0
Eu Eu1 1 0.54578500 0.50000000 0.79833600 1.0
Eu Eu2 1 0.95330000 0.00000000 0.20152300 1.0
Eu Eu3 1 0.04578500 0.00000000 0.79833600 1.0
Mg Mg4 1 0.33623700 0.00000000 0.40216400 1.0
Mg Mg5 1 0.83623700 0.50000000 0.40216400 1.0
Ga Ga6 1 0.66924800 0.00000000 0.60227500 1.0
Ga Ga7 1 0.15417600 0.50000000 0.21103500 1.0
Ga Ga8 1 0.84125300 0.50000000 0.78466600 1.0
Ga Ga9 1 0.16924800 0.50000000 0.60227500 1.0
Ga Ga10 1 0.65417600 0.00000000 0.21103500 1.0
Ga Ga11 1 0.34125300 0.00000000 0.78466600 1.0
|
[
[
4.749872591293847,
1.6128121743252635,
6.889824225410108
],
[
1.6773146139617523,
3.865011576578185,
2.07514063241367
],
[
2.984458378287288,
3.990373472002524,
5.022197044273044
],
[
3.4532749410247296,
1.4424984912378596,
3.9179270588920048
],
[
4.724766740566425,
4.936400795992347,
6.948959587978929
],
[
1.6931702210065938,
0.5586708792771977,
2.0377936776529872
]
] |
[
[
4.33523595854039,
0,
1.840519481327164
],
[
2.092383951123824,
5.468587306942022,
1.0974690923900845
],
[
0,
0,
6.0259570741874375
]
] |
[
63,
63,
12,
31,
31,
31
] |
[
1,
1,
1
] | -0.438976
| 0
| 0.013954
| 8
| 8
|
[
"Eu",
"Ga",
"Mg"
] |
mp-1285209
|
mp-1285209
|
Li2TiFeO4
|
# generated using pymatgen
data_Li2TiFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30904712
_cell_length_b 7.79759554
_cell_length_c 5.36164050
_cell_angle_alpha 94.46200742
_cell_angle_beta 66.10320881
_cell_angle_gamma 73.94140138
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFeO4
_chemical_formula_sum 'Li4 Ti2 Fe2 O8'
_cell_volume 154.54236161
_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 0.62096200 0.12505100 0.62211400 1
Li Li1 1 0.12113000 0.62506300 0.12204000 1
Li Li2 1 0.99948100 0.98276700 0.05561200 1
Li Li3 1 0.49931100 0.48302900 0.55574300 1
Ti Ti4 1 0.29567300 0.26180800 0.24058500 1
Ti Ti5 1 0.79604600 0.76176700 0.74076300 1
Fe Fe6 1 0.36792900 0.87265600 0.37771200 1
Fe Fe7 1 0.86779300 0.37256800 0.87762500 1
O O8 1 0.35288800 0.36079400 0.91003400 1
O O9 1 0.85287500 0.86089100 0.40998700 1
O O10 1 0.13272900 0.14441700 0.55858500 1
O O11 1 0.63258800 0.64445300 0.05839600 1
O O12 1 0.72711400 0.25229100 0.24423300 1
O O13 1 0.22749100 0.75216700 0.74441900 1
O O14 1 0.50291800 0.00009600 0.99112700 1
O O15 1 0.00307200 0.50018300 0.49102800 1
|
# generated using pymatgen
data_Li2TiFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00953131
_cell_length_b 4.30904712
_cell_length_c 5.34761766
_cell_angle_alpha 113.55539674
_cell_angle_beta 111.97944089
_cell_angle_gamma 90.14200847
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFeO4
_chemical_formula_sum 'Li2 Ti1 Fe1 O4'
_cell_volume 77.27118086
_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 0.74988600 0.24312300 0.49702000 1.0
Li Li1 1 0.03420400 0.05507350 0.07277950 1.0
Ti Ti2 1 0.47642500 0.53653350 0.97888650 1.0
Fe Fe3 1 0.25477600 0.74552950 0.50505650 1.0
O O4 1 0.27831500 0.26289200 0.54916800 1.0
O O5 1 0.71113000 0.69114900 0.41405550 1.0
O O6 1 0.49554200 0.97162850 0.99209700 1.0
O O7 1 0.99972100 0.49407250 0.99093800 1.0
|
[
[
1.7302851022032761,
1.808641001129718,
5.907916224813828
],
[
-1.5143709737580417,
4.202099186928986,
2.390439341784408
],
[
1.7688510988360622,
4.520037412804104,
-1.4144536294093406
],
[
0.8706541491577656,
2.126306413148105,
3.2907717136741805
],
[
-0.9456042125553182,
3.6347181580501116,
5.18976053817366
],
[
2.2967446550291624,
1.2407622066175112,
0.9119991788055596
],
[
0.12069481134729854,
2.978399811877153,
0.2723277484377862
],
[
3.3658221397753394,
0.5857122055679475,
3.790084367279929
],
[
1.3473250521170066,
0.4305959900807025,
4.497304391820446
],
[
2.244642282372996,
2.8239249482636253,
-0.21037457272610804
],
[
-0.35542335775641426,
2.1127040099756917,
6.285932597787139
],
[
0.5429315524036928,
4.506712609696433,
1.5782746878222025
],
[
1.4420205775420694,
3.6172580712193705,
4.582255145266882
],
[
0.5430580924878969,
1.2232638301226677,
1.4945287356851
],
[
2.074257702613095,
0.04246802369768612,
7.1899903298899694
],
[
-1.170606133385476,
2.436045864697275,
3.671960845053144
]
] |
[
[
4.14162417965678,
0,
-1.1894688885643838
],
[
-2.3464626714643906,
4.78620801281264,
-0.42818276393461896
],
[
0,
0,
7.796241577246067
]
] |
[
3,
3,
3,
3,
22,
22,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.570144
| 1.7526
| 0.036704
| 1
| 1
|
[
"Fe",
"Li",
"O",
"Ti"
] |
mp-11230
|
mp-11230
|
Y2Al
|
# generated using pymatgen
data_Y2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11495600
_cell_length_b 6.60678000
_cell_length_c 9.49106200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Al
_chemical_formula_sum 'Y8 Al4'
_cell_volume 320.73515021
_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 0.68647100 0.42731200 1
Y Y1 1 0.25000000 0.31352900 0.57268800 1
Y Y2 1 0.75000000 0.18647100 0.07268800 1
Y Y3 1 0.25000000 0.81352900 0.92731200 1
Y Y4 1 0.75000000 0.52715500 0.79183000 1
Y Y5 1 0.25000000 0.47284500 0.20817000 1
Y Y6 1 0.75000000 0.02715500 0.70817000 1
Y Y7 1 0.25000000 0.97284500 0.29183000 1
Al Al8 1 0.75000000 0.20919800 0.39626600 1
Al Al9 1 0.25000000 0.79080200 0.60373400 1
Al Al10 1 0.75000000 0.70919800 0.10373400 1
Al Al11 1 0.25000000 0.29080200 0.89626600 1
|
# generated using pymatgen
data_Y2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11495600
_cell_length_b 6.60678000
_cell_length_c 9.49106200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Al
_chemical_formula_sum 'Y8 Al4'
_cell_volume 320.73515021
_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 0.18647100 0.92731200 1.0
Y Y1 1 0.25000000 0.81352900 0.07268800 1.0
Y Y2 1 0.75000000 0.68647100 0.57268800 1.0
Y Y3 1 0.25000000 0.31352900 0.42731200 1.0
Y Y4 1 0.75000000 0.02715500 0.29183000 1.0
Y Y5 1 0.25000000 0.97284500 0.70817000 1.0
Y Y6 1 0.75000000 0.52715500 0.20817000 1.0
Y Y7 1 0.25000000 0.47284500 0.79183000 1.0
Al Al8 1 0.75000000 0.70919800 0.89626600 1.0
Al Al9 1 0.25000000 0.29080200 0.10373400 1.0
Al Al10 1 0.75000000 0.20919800 0.60373400 1.0
Al Al11 1 0.25000000 0.79080200 0.39626600 1.0
|
[
[
3.836217,
4.53536287338,
4.055644685344
],
[
1.2787389999999998,
2.07141712662,
5.435417314656
],
[
3.8362170000000004,
1.23197287338,
0.6898863146560003
],
[
1.2787389999999998,
5.3748071266199995,
8.801175685344
],
[
3.8362170000000004,
3.4827971109,
7.51530762346
],
[
1.2787389999999998,
3.1239828891,
1.97575437654
],
[
3.8362170000000004,
0.17940711089999997,
6.721285376539999
],
[
1.2787389999999996,
6.427372889099999,
2.7697766234600003
],
[
3.8362170000000004,
1.38212516244,
3.760985174492
],
[
1.2787389999999998,
5.22465483756,
5.730076825508
],
[
3.836217,
4.68551516244,
0.9845458255080005
],
[
1.2787389999999998,
1.9212648375599999,
8.506516174491999
]
] |
[
[
5.114956,
0,
3.1320072465897746e-16
],
[
-4.045485989835375e-16,
6.60678,
4.045485989835375e-16
],
[
0,
0,
9.491062
]
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.314702
| 0
| 0
| 62
| 62
|
[
"Y",
"Al"
] |
mp-1225192
|
mp-1225192
|
GdFe11W
|
# generated using pymatgen
data_GdFe11W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71303800
_cell_length_b 6.47023057
_cell_length_c 6.47023057
_cell_angle_alpha 98.13079017
_cell_angle_beta 111.35893788
_cell_angle_gamma 68.64106212
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdFe11W
_chemical_formula_sum 'Gd1 Fe11 W1'
_cell_volume 171.12494003
_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 0.00607700 0.99392300 0.00607700 1
Fe Fe1 1 0.72960800 0.77039200 0.22960800 1
Fe Fe2 1 0.27207600 0.22792400 0.77207600 1
Fe Fe3 1 0.49866800 0.77862700 0.77596200 1
Fe Fe4 1 0.49866800 0.22403800 0.22137300 1
Fe Fe5 1 0.50093900 0.99836100 0.50093200 1
Fe Fe6 1 0.00163100 0.99836100 0.50093200 1
Fe Fe7 1 0.50093900 0.49906800 0.00163900 1
Fe Fe8 1 0.00163100 0.49906800 0.00163900 1
Fe Fe9 1 0.35726600 0.64273400 0.35726600 1
Fe Fe10 1 0.99976600 0.35909500 0.35862700 1
Fe Fe11 1 0.99976600 0.64137300 0.64090500 1
W W12 1 0.63296600 0.36703400 0.63296600 1
|
# generated using pymatgen
data_GdFe11W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71303800
_cell_length_b 8.47855399
_cell_length_c 8.56486600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdFe11W
_chemical_formula_sum 'Gd2 Fe22 W2'
_cell_volume 342.24987963
_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
Gd Gd0 1 0.50000000 0.50000000 0.50607700 1.0
Gd Gd1 1 0.00000000 0.00000000 0.00607700 1.0
Fe Fe2 1 0.00000000 0.50000000 0.72960800 1.0
Fe Fe3 1 0.00000000 0.50000000 0.27207600 1.0
Fe Fe4 1 0.50000000 0.77729450 0.99866750 1.0
Fe Fe5 1 0.50000000 0.22270550 0.99866750 1.0
Fe Fe6 1 0.74965350 0.74964650 0.75128550 1.0
Fe Fe7 1 0.25034650 0.74964650 0.75128550 1.0
Fe Fe8 1 0.74965350 0.25035350 0.75128550 1.0
Fe Fe9 1 0.25034650 0.25035350 0.75128550 1.0
Fe Fe10 1 0.50000000 0.50000000 0.85726600 1.0
Fe Fe11 1 0.00000000 0.35886100 0.99976600 1.0
Fe Fe12 1 0.00000000 0.64113900 0.99976600 1.0
Fe Fe13 1 0.50000000 0.00000000 0.22960800 1.0
Fe Fe14 1 0.50000000 0.00000000 0.77207600 1.0
Fe Fe15 1 0.00000000 0.27729450 0.49866750 1.0
Fe Fe16 1 0.00000000 0.72270550 0.49866750 1.0
Fe Fe17 1 0.24965350 0.24964650 0.25128550 1.0
Fe Fe18 1 0.75034650 0.24964650 0.25128550 1.0
Fe Fe19 1 0.24965350 0.75035350 0.25128550 1.0
Fe Fe20 1 0.75034650 0.75035350 0.25128550 1.0
Fe Fe21 1 0.00000000 0.00000000 0.35726600 1.0
Fe Fe22 1 0.50000000 0.85886100 0.49976600 1.0
Fe Fe23 1 0.50000000 0.14113900 0.49976600 1.0
W W24 1 0.50000000 0.50000000 0.13296600 1.0
W W25 1 0.00000000 0.00000000 0.63296600 1.0
|
[
[
4.375860686053034,
0.03661712829751287,
1.750982209407981
],
[
1.685649675820746,
1.3835092305636567,
2.1598690460117846
],
[
4.872388130668035,
4.652164875338251,
6.951546354786755
],
[
2.6814321525176346,
1.333889014744993,
6.083785609571021
],
[
3.8862425386036796,
4.675580073719711,
3.0029744489120413
],
[
2.194105419737552,
0.00987583894678718,
4.099300019422353
],
[
4.385734378286445,
0.00987583894678718,
4.956378624377112
],
[
3.2787886574145686,
3.018379350391594,
1.325665044983798
],
[
5.470417615963462,
3.018379350391594,
2.182743649938556
],
[
3.597311740871413,
2.1527159714232735,
3.7418035901761026
],
[
1.3933536745220358,
3.8617904577122744,
2.907296849652661
],
[
0.7801221351954424,
2.1609167138311913,
4.475386394898772
],
[
2.9861139408646564,
3.8139537979206075,
5.304692674622857
]
] |
[
[
4.389332753628809,
0,
1.7165328914312568
],
[
2.1724383031146384,
6.025527118234799,
0.9151056745206811
],
[
0,
0,
6.47023057
]
] |
[
64,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
74
] |
[
1,
1,
1
] | 0.006897
| 0
| 0.016447
| 44
| 44
|
[
"Fe",
"Gd",
"W"
] |
mp-510503
|
mp-510503
|
Nd5Sn3
|
# generated using pymatgen
data_Nd5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30897986
_cell_length_b 9.30897986
_cell_length_c 6.85893300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999899
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5Sn3
_chemical_formula_sum 'Nd10 Sn6'
_cell_volume 514.74410061
_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 0.33333300 0.66666700 0.00000000 1
Nd Nd1 1 0.66666700 0.33333300 0.50000000 1
Nd Nd2 1 0.66666700 0.33333300 0.00000000 1
Nd Nd3 1 0.33333300 0.66666700 0.50000000 1
Nd Nd4 1 0.24084800 0.00000000 0.25000000 1
Nd Nd5 1 0.24084800 0.24084800 0.75000000 1
Nd Nd6 1 0.00000000 0.75915200 0.75000000 1
Nd Nd7 1 0.00000000 0.24084800 0.25000000 1
Nd Nd8 1 0.75915200 0.75915200 0.25000000 1
Nd Nd9 1 0.75915200 0.00000000 0.75000000 1
Sn Sn10 1 0.60482100 0.00000000 0.25000000 1
Sn Sn11 1 0.60482100 0.60482100 0.75000000 1
Sn Sn12 1 0.00000000 0.39517900 0.75000000 1
Sn Sn13 1 0.00000000 0.60482100 0.25000000 1
Sn Sn14 1 0.39517900 0.39517900 0.25000000 1
Sn Sn15 1 0.39517900 0.00000000 0.75000000 1
|
# generated using pymatgen
data_Nd5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30897986
_cell_length_b 9.30897986
_cell_length_c 6.85893300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5Sn3
_chemical_formula_sum 'Nd10 Sn6'
_cell_volume 514.74409555
_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 0.33333333 0.66666667 0.00000000 1.0
Nd Nd1 1 0.66666667 0.33333333 0.50000000 1.0
Nd Nd2 1 0.66666667 0.33333333 0.00000000 1.0
Nd Nd3 1 0.33333333 0.66666667 0.50000000 1.0
Nd Nd4 1 0.24084800 0.00000000 0.25000000 1.0
Nd Nd5 1 0.24084800 0.24084800 0.75000000 1.0
Nd Nd6 1 0.00000000 0.75915200 0.75000000 1.0
Nd Nd7 1 0.00000000 0.24084800 0.25000000 1.0
Nd Nd8 1 0.75915200 0.75915200 0.25000000 1.0
Nd Nd9 1 0.75915200 0.00000000 0.75000000 1.0
Sn Sn10 1 0.60482100 0.00000000 0.25000000 1.0
Sn Sn11 1 0.60482100 0.60482100 0.75000000 1.0
Sn Sn12 1 0.00000000 0.39517900 0.75000000 1.0
Sn Sn13 1 0.00000000 0.60482100 0.25000000 1.0
Sn Sn14 1 0.39517900 0.39517900 0.25000000 1.0
Sn Sn15 1 0.39517900 0.00000000 0.75000000 1.0
|
[
[
6.858933000000002,
5.3745420827508275,
-9.474149045351894e-8
],
[
3.429466500000001,
2.6872710413754137,
4.654489882629257
],
[
6.858933000000001,
2.6872710413754137,
4.654489882629257
],
[
3.4294665000000024,
5.3745420827508275,
-9.474149089760815e-8
],
[
5.144199750000003,
6.120141556806684,
3.533465231454574
],
[
1.7147332500000032,
6.120141556806685,
5.775514412775854
],
[
1.7147332500000008,
8.227693989876876e-16,
7.06693067867872
],
[
5.14419975,
2.608145606438215e-16,
2.2420491813212804
],
[
5.144199750000001,
1.9416715673195564,
8.187955235111913
],
[
1.7147332500000014,
1.9416715673195555,
1.1210245564331929
],
[
5.144199750000001,
3.1858592485790833,
1.8393566198876994
],
[
1.7147332500000012,
3.185859248579084,
7.46962312779276
],
[
1.7147332500000008,
4.846754611999303e-16,
3.6787133520949395
],
[
5.14419975,
5.980506656214517e-16,
5.63026650790506
],
[
5.144199750000002,
4.875953875547157,
6.493846520095007
],
[
1.7147332500000025,
4.8759538755471565,
2.815133168000067
]
] |
[
[
6.858933,
0,
4.1998851720080766e-16
],
[
3.0865205383628208e-15,
8.06181312412624,
-4.654490072112235
],
[
0,
0,
9.30897986
]
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.689022
| 0
| 0
| 193
| 193
|
[
"Nd",
"Sn"
] |
mp-843
|
mp-843
|
Th2Fe17
|
# generated using pymatgen
data_Th2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45619395
_cell_length_b 6.45619395
_cell_length_c 6.45619362
_cell_angle_alpha 82.52092726
_cell_angle_beta 82.52092726
_cell_angle_gamma 82.52093066
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Fe17
_chemical_formula_sum 'Th2 Fe17'
_cell_volume 262.79000748
_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
Th Th0 1 0.65866300 0.65866300 0.65866300 1
Th Th1 1 0.34133700 0.34133700 0.34133700 1
Fe Fe2 1 0.00000000 0.00000000 0.50000000 1
Fe Fe3 1 0.50000000 0.00000000 0.00000000 1
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1
Fe Fe5 1 0.70988400 0.29011600 0.00000000 1
Fe Fe6 1 0.00000000 0.70988400 0.29011600 1
Fe Fe7 1 0.29011600 0.00000000 0.70988400 1
Fe Fe8 1 0.00000000 0.29011600 0.70988400 1
Fe Fe9 1 0.70988400 0.00000000 0.29011600 1
Fe Fe10 1 0.29011600 0.70988400 0.00000000 1
Fe Fe11 1 0.34171100 0.34171100 0.84365600 1
Fe Fe12 1 0.84365600 0.34171100 0.34171100 1
Fe Fe13 1 0.34171100 0.84365600 0.34171100 1
Fe Fe14 1 0.65828900 0.65828900 0.15634400 1
Fe Fe15 1 0.15634400 0.65828900 0.65828900 1
Fe Fe16 1 0.65828900 0.15634400 0.65828900 1
Fe Fe17 1 0.90444200 0.90444200 0.90444200 1
Fe Fe18 1 0.09555800 0.09555800 0.09555800 1
|
# generated using pymatgen
data_Th2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51550175
_cell_length_b 8.51550175
_cell_length_c 12.55390952
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Fe17
_chemical_formula_sum 'Th6 Fe51'
_cell_volume 788.37003868
_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
Th Th0 1 0.33333333 0.66666667 0.32532967 1.0
Th Th1 1 0.33333333 0.66666667 0.00800367 1.0
Th Th2 1 0.00000000 0.00000000 0.65866300 1.0
Th Th3 1 0.00000000 0.00000000 0.34133700 1.0
Th Th4 1 0.66666667 0.33333333 0.99199633 1.0
Th Th5 1 0.66666667 0.33333333 0.67467033 1.0
Fe Fe6 1 0.16666667 0.33333333 0.83333333 1.0
Fe Fe7 1 0.33333333 0.16666667 0.16666667 1.0
Fe Fe8 1 0.83333333 0.16666667 0.16666667 1.0
Fe Fe9 1 0.37655067 0.33333333 0.33333333 1.0
Fe Fe10 1 0.00000000 0.70988400 0.00000000 1.0
Fe Fe11 1 0.29011600 0.29011600 0.00000000 1.0
Fe Fe12 1 0.00000000 0.29011600 0.00000000 1.0
Fe Fe13 1 0.70988400 0.70988400 0.00000000 1.0
Fe Fe14 1 0.95678267 0.33333333 0.33333333 1.0
Fe Fe15 1 0.16601833 0.33203667 0.17569267 1.0
Fe Fe16 1 0.66796333 0.83398167 0.17569267 1.0
Fe Fe17 1 0.16601833 0.83398167 0.17569267 1.0
Fe Fe18 1 0.50064833 0.00129667 0.15764067 1.0
Fe Fe19 1 0.99870333 0.49935167 0.15764067 1.0
Fe Fe20 1 0.50064833 0.49935167 0.15764067 1.0
Fe Fe21 1 0.33333333 0.66666667 0.57110867 1.0
Fe Fe22 1 0.33333333 0.66666667 0.76222467 1.0
Fe Fe23 1 0.83333333 0.66666667 0.16666667 1.0
Fe Fe24 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe25 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe26 1 0.04321733 0.66666667 0.66666667 1.0
Fe Fe27 1 0.66666667 0.04321733 0.33333333 1.0
Fe Fe28 1 0.95678267 0.62344933 0.33333333 1.0
Fe Fe29 1 0.66666667 0.62344933 0.33333333 1.0
Fe Fe30 1 0.37655067 0.04321733 0.33333333 1.0
Fe Fe31 1 0.62344933 0.66666667 0.66666667 1.0
Fe Fe32 1 0.83268500 0.66537000 0.50902600 1.0
Fe Fe33 1 0.33463000 0.16731500 0.50902600 1.0
Fe Fe34 1 0.83268500 0.16731500 0.50902600 1.0
Fe Fe35 1 0.16731500 0.33463000 0.49097400 1.0
Fe Fe36 1 0.66537000 0.83268500 0.49097400 1.0
Fe Fe37 1 0.16731500 0.83268500 0.49097400 1.0
Fe Fe38 1 0.00000000 0.00000000 0.90444200 1.0
Fe Fe39 1 0.00000000 0.00000000 0.09555800 1.0
Fe Fe40 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe41 1 0.66666667 0.83333333 0.83333333 1.0
Fe Fe42 1 0.16666667 0.83333333 0.83333333 1.0
Fe Fe43 1 0.70988400 0.00000000 0.00000000 1.0
Fe Fe44 1 0.33333333 0.37655067 0.66666667 1.0
Fe Fe45 1 0.62344933 0.95678267 0.66666667 1.0
Fe Fe46 1 0.33333333 0.95678267 0.66666667 1.0
Fe Fe47 1 0.04321733 0.37655067 0.66666667 1.0
Fe Fe48 1 0.29011600 0.00000000 0.00000000 1.0
Fe Fe49 1 0.49935167 0.99870333 0.84235933 1.0
Fe Fe50 1 0.00129667 0.50064833 0.84235933 1.0
Fe Fe51 1 0.49935167 0.50064833 0.84235933 1.0
Fe Fe52 1 0.83398167 0.66796333 0.82430733 1.0
Fe Fe53 1 0.33203667 0.16601833 0.82430733 1.0
Fe Fe54 1 0.83398167 0.16601833 0.82430733 1.0
Fe Fe55 1 0.66666667 0.33333333 0.23777533 1.0
Fe Fe56 1 0.66666667 0.33333333 0.42889133 1.0
|
[
[
2.4366405426744016,
2.170449471110638,
2.7774326936971385
],
[
4.701878113886128,
4.1882209077543475,
5.359489742772212
],
[
0,
0,
3.22809681
],
[
0.36862548553173125,
3.1793351894324924,
0.4201822041173377
],
[
3.937884813811996,
6.358670378864985,
1.260546612352013
],
[
4.758045812372447,
1.8447520156347934,
0.8403644082346752
],
[
2.59436114690913,
6.358670378864985,
5.667316120634166
],
[
0.523362668342415,
4.51391836323019,
2.4696063158351844
],
[
5.2814084807148625,
6.358670378864985,
3.30997072406986
],
[
0.2138883027210475,
1.844752015634794,
4.826951712399491
],
[
2.3804728441880822,
4.513918363230191,
7.296558028234675
],
[
4.699208307908575,
4.185842765032652,
2.1157924271900725
],
[
4.329148869238125,
0.9941399617132667,
4.934629820889618
],
[
1.4861239995117492,
4.185842765032652,
4.934629820889619
],
[
2.4393103486519543,
2.172827613832333,
6.021130009279277
],
[
2.809369787322404,
5.364530417151717,
3.2022926155797315
],
[
5.65239465704878,
2.172827613832333,
3.202292615579733
],
[
0.6821425657836108,
0.6076218240635811,
0.7775480341841384
],
[
6.456376090776918,
5.751048554801405,
7.359374402285212
]
] |
[
[
6.401267685497067,
0,
0.8403644082346753
],
[
0.7372509710634625,
6.358670378864985,
0.8403644082346754
],
[
0,
0,
6.45619362
]
] |
[
90,
90,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.017929
| 0
| 0.01624
| 166
| 166
|
[
"Fe",
"Th"
] |
mp-1186967
|
mp-1186967
|
Sc3Hg
|
# generated using pymatgen
data_Sc3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47843800
_cell_length_b 4.47843800
_cell_length_c 4.47843800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Hg
_chemical_formula_sum 'Sc3 Hg1'
_cell_volume 89.82137489
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.50000000 1
Sc Sc1 1 0.50000000 0.00000000 0.50000000 1
Sc Sc2 1 0.50000000 0.50000000 0.00000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47843800
_cell_length_b 4.47843800
_cell_length_c 4.47843800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Hg
_chemical_formula_sum 'Sc3 Hg1'
_cell_volume 89.82137489
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc1 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.3711261904699686e-16,
2.239219,
2.239219
],
[
2.239219,
0,
2.239219
],
[
2.239219,
2.239219,
2.742252380939937e-16
],
[
0,
0,
0
]
] |
[
[
4.478438,
0,
2.742252380939937e-16
],
[
-2.742252380939937e-16,
4.478438,
2.742252380939937e-16
],
[
0,
0,
4.478438
]
] |
[
21,
21,
21,
80
] |
[
1,
1,
1
] | -0.21756
| 0
| 0.00654
| 221
| 221
|
[
"Hg",
"Sc"
] |
mp-1208011
|
mp-1208011
|
TlSbCl6
|
# generated using pymatgen
data_TlSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57011100
_cell_length_b 6.94012792
_cell_length_c 12.42191586
_cell_angle_alpha 100.54271425
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.25147107
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbCl6
_chemical_formula_sum 'Tl2 Sb2 Cl12'
_cell_volume 488.05425932
_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 0.88840600 0.00000000 0.75000000 1
Tl Tl1 1 0.11159400 0.00000000 0.25000000 1
Sb Sb2 1 0.50000000 0.50000000 0.00000000 1
Sb Sb3 1 0.00000000 0.50000000 0.50000000 1
Cl Cl4 1 0.45564800 0.15314900 0.89104200 1
Cl Cl5 1 0.54435200 0.84685100 0.10895800 1
Cl Cl6 1 0.30249900 0.84685100 0.60895800 1
Cl Cl7 1 0.69750100 0.15314900 0.39104200 1
Cl Cl8 1 0.37121600 0.57286900 0.83703000 1
Cl Cl9 1 0.62878400 0.42713100 0.16297000 1
Cl Cl10 1 0.79834800 0.42713100 0.66297000 1
Cl Cl11 1 0.20165200 0.57286900 0.33703000 1
Cl Cl12 1 0.80069300 0.69956900 0.46047300 1
Cl Cl13 1 0.19930700 0.30043100 0.53952700 1
Cl Cl14 1 0.10112400 0.30043100 0.03952700 1
Cl Cl15 1 0.89887600 0.69956900 0.96047300 1
|
# generated using pymatgen
data_TlSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.22682013
_cell_length_b 6.57011100
_cell_length_c 12.42191586
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.98826615
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbCl6
_chemical_formula_sum 'Tl4 Sb4 Cl24'
_cell_volume 976.10851851
_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 0.00000000 0.88840600 0.25000000 1.0
Tl Tl1 1 0.00000000 0.11159400 0.75000000 1.0
Tl Tl2 1 0.50000000 0.38840600 0.25000000 1.0
Tl Tl3 1 0.50000000 0.61159400 0.75000000 1.0
Sb Sb4 1 0.75000000 0.25000000 0.00000000 1.0
Sb Sb5 1 0.75000000 0.75000000 0.50000000 1.0
Sb Sb6 1 0.25000000 0.75000000 0.00000000 1.0
Sb Sb7 1 0.25000000 0.25000000 0.50000000 1.0
Cl Cl8 1 0.92342550 0.37907350 0.10895800 1.0
Cl Cl9 1 0.57657450 0.12092650 0.89104200 1.0
Cl Cl10 1 0.57657450 0.87907350 0.39104200 1.0
Cl Cl11 1 0.92342550 0.62092650 0.60895800 1.0
Cl Cl12 1 0.71356550 0.08478150 0.16297000 1.0
Cl Cl13 1 0.78643450 0.41521850 0.83703000 1.0
Cl Cl14 1 0.78643450 0.58478150 0.33703000 1.0
Cl Cl15 1 0.71356550 0.91521850 0.66297000 1.0
Cl Cl16 1 0.65021550 0.45090850 0.53952700 1.0
Cl Cl17 1 0.84978450 0.04909150 0.46047300 1.0
Cl Cl18 1 0.84978450 0.95090850 0.96047300 1.0
Cl Cl19 1 0.65021550 0.54909150 0.03952700 1.0
Cl Cl20 1 0.42342550 0.87907350 0.10895800 1.0
Cl Cl21 1 0.07657450 0.62092650 0.89104200 1.0
Cl Cl22 1 0.07657450 0.37907350 0.39104200 1.0
Cl Cl23 1 0.42342550 0.12092650 0.60895800 1.0
Cl Cl24 1 0.21356550 0.58478150 0.16297000 1.0
Cl Cl25 1 0.28643450 0.91521850 0.83703000 1.0
Cl Cl26 1 0.28643450 0.08478150 0.33703000 1.0
Cl Cl27 1 0.21356550 0.41521850 0.66297000 1.0
Cl Cl28 1 0.15021550 0.95090850 0.53952700 1.0
Cl Cl29 1 0.34978450 0.54909150 0.46047300 1.0
Cl Cl30 1 0.34978450 0.45090850 0.96047300 1.0
Cl Cl31 1 0.15021550 0.04909150 0.03952700 1.0
|
[
[
5.836926033066,
0,
9.316436895
],
[
0.7331849669339999,
0,
3.105478965
],
[
1.6425274998536648,
2.9900387827164883,
-0.6349123822051862
],
[
-1.6425280001463352,
2.9900387827164883,
5.576045547794814
],
[
2.490554895539178,
0.9158428990684949,
10.873976358881436
],
[
0.7945001041681513,
5.064234666364482,
0.2781147367081915
],
[
-0.7945009515148481,
5.064234666364482,
6.489072666708192
],
[
4.0795559512221775,
0.9158428990684949,
4.663018428881436
],
[
0.5570235791443383,
3.4258010548320237,
9.670072989332795
],
[
2.728031420562991,
2.5542765106009524,
1.4820181062568334
],
[
3.842085722166991,
2.5542765106009524,
7.692976036256833
],
[
-0.5570307224596616,
3.4258010548320237,
3.4591150593327944
],
[
2.9625185458542567,
4.183476882372382,
4.831626821187981
],
[
0.3225364538530727,
1.7966006830605945,
6.3204642744016475
],
[
-0.32253675445992724,
1.7966006830605945,
0.10950634440164733
],
[
3.6075917541672573,
4.183476882372382,
11.04258475118798
]
] |
[
[
6.570111,
0,
4.023032703096408e-16
],
[
-3.2850560002926703,
5.9800775654329765,
-1.2698247644103728
],
[
0,
0,
12.42191586
]
] |
[
81,
81,
51,
51,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.252688
| 2.063
| 0
| 15
| 15
|
[
"Cl",
"Sb",
"Tl"
] |
mp-1224109
|
mp-1224109
|
K2U2O7
|
# generated using pymatgen
data_K2U2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03509100
_cell_length_b 6.98762800
_cell_length_c 7.18253927
_cell_angle_alpha 71.12120921
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2U2O7
_chemical_formula_sum 'K2 U2 O7'
_cell_volume 191.62247668
_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 0.50091300 0.50452800 1
K K1 1 0.50000000 0.00125300 0.49861400 1
U U2 1 0.00000000 0.98143300 0.00280000 1
U U3 1 0.50000000 0.51160900 0.01104000 1
O O4 1 0.50000000 0.58992300 0.73069700 1
O O5 1 0.00000000 0.09266500 0.72841400 1
O O6 1 0.50000000 0.41677900 0.29195700 1
O O7 1 0.00000000 0.89470900 0.27771600 1
O O8 1 0.50000000 0.84774300 0.98049400 1
O O9 1 0.00000000 0.61218700 0.02211900 1
O O10 1 0.50000000 0.19378700 0.02262200 1
|
# generated using pymatgen
data_K2U2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98762800
_cell_length_b 4.03509100
_cell_length_c 7.18253927
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.87879079
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2U2O7
_chemical_formula_sum 'K2 U2 O7'
_cell_volume 191.62247660
_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 0.49908700 0.00000000 0.50452800 1.0
K K1 1 0.99874700 0.50000000 0.49861400 1.0
U U2 1 0.01856700 0.00000000 0.00280000 1.0
U U3 1 0.48839100 0.50000000 0.01104000 1.0
O O4 1 0.41007700 0.50000000 0.73069700 1.0
O O5 1 0.90733500 0.00000000 0.72841400 1.0
O O6 1 0.58322100 0.50000000 0.29195700 1.0
O O7 1 0.10529100 0.00000000 0.27771600 1.0
O O8 1 0.15225700 0.50000000 0.98049400 1.0
O O9 1 0.38781300 0.00000000 0.02211900 1.0
O O10 1 0.80621300 0.50000000 0.02262200 1.0
|
[
[
4.035091,
3.299828460631687,
2.4953728816008414
],
[
2.0175454999999998,
6.603445442519072,
1.3231805189912478
],
[
4.035091,
0.1227599897984691,
-0.021868266345056245
],
[
2.0175455,
3.2291093971920137,
-1.0249407534818225
],
[
2.0175455,
2.7113183786603545,
4.321089288073247
],
[
4.035091,
5.999053985231537,
3.180407568547321
],
[
2.0175454999999998,
3.8560997474149263,
0.7783491197422954
],
[
4.035091,
0.6961556571266547,
1.7566465881002167
],
[
2.0175455,
1.0066821654949913,
6.698188589980697
],
[
4.035091,
2.56411482327321,
-0.7179618510841238
],
[
2.0175454999999998,
5.3304626302253,
-1.6603376719721994
]
] |
[
[
4.035091,
0,
2.4707806387091464e-16
],
[
-4.048516954005949e-16,
6.61172994013406,
-2.260967108367317
],
[
0,
0,
7.18253927
]
] |
[
19,
19,
92,
92,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.26718
| 1.5075
| 0.061436
| 6
| 6
|
[
"K",
"O",
"U"
] |
mp-1102915
|
mp-1102915
|
Mg2Pb
|
# generated using pymatgen
data_Mg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51913700
_cell_length_b 7.78107800
_cell_length_c 8.75552200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Pb
_chemical_formula_sum 'Mg8 Pb4'
_cell_volume 307.87705230
_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 0.25000000 0.03303000 0.32158000 1
Mg Mg1 1 0.25000000 0.53303000 0.17842000 1
Mg Mg2 1 0.75000000 0.96697000 0.67842000 1
Mg Mg3 1 0.75000000 0.46697000 0.82158000 1
Mg Mg4 1 0.25000000 0.13155600 0.92952000 1
Mg Mg5 1 0.25000000 0.63155600 0.57048000 1
Mg Mg6 1 0.75000000 0.86844400 0.07048000 1
Mg Mg7 1 0.75000000 0.36844400 0.42952000 1
Pb Pb8 1 0.25000000 0.24471300 0.61523100 1
Pb Pb9 1 0.25000000 0.74471300 0.88476900 1
Pb Pb10 1 0.75000000 0.75528700 0.38476900 1
Pb Pb11 1 0.75000000 0.25528700 0.11523100 1
|
# generated using pymatgen
data_Mg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51913700
_cell_length_b 7.78107800
_cell_length_c 8.75552200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Pb
_chemical_formula_sum 'Mg8 Pb4'
_cell_volume 307.87705230
_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 0.25000000 0.03303000 0.67842000 1.0
Mg Mg1 1 0.25000000 0.53303000 0.82158000 1.0
Mg Mg2 1 0.75000000 0.96697000 0.32158000 1.0
Mg Mg3 1 0.75000000 0.46697000 0.17842000 1.0
Mg Mg4 1 0.25000000 0.13155600 0.07048000 1.0
Mg Mg5 1 0.25000000 0.63155600 0.42952000 1.0
Mg Mg6 1 0.75000000 0.86844400 0.92952000 1.0
Mg Mg7 1 0.75000000 0.36844400 0.57048000 1.0
Pb Pb8 1 0.25000000 0.24471300 0.38476900 1.0
Pb Pb9 1 0.25000000 0.74471300 0.11523100 1.0
Pb Pb10 1 0.75000000 0.75528700 0.61523100 1.0
Pb Pb11 1 0.75000000 0.25528700 0.88476900 1.0
|
[
[
1.12978425,
0.25700900633999996,
2.8156007647599997
],
[
1.1297842499999997,
4.14754800634,
1.5621602352400001
],
[
3.389352749999999,
7.52406899366,
5.93992123524
],
[
3.389352749999999,
3.63352999366,
7.19336176476
],
[
1.12978425,
1.023647497368,
8.13843280944
],
[
1.1297842499999997,
4.914186497368,
4.994850190559999
],
[
3.389352749999999,
6.757430502632,
0.6170891905600006
],
[
3.3893527499999996,
2.866891502632,
3.7606718094400002
],
[
1.1297842499999997,
1.9041309406140001,
5.386668555581999
],
[
1.1297842499999995,
5.794669940614,
7.746614444418
],
[
3.389352749999999,
5.8769470593860005,
3.3688534444180003
],
[
3.3893527499999996,
1.9864080593859998,
1.0089075555820002
]
] |
[
[
4.519137,
0,
2.767173330979186e-16
],
[
-4.764536133307944e-16,
7.781078,
4.764536133307944e-16
],
[
0,
0,
8.755522
]
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.030398
| 0
| 0.026028
| 62
| 62
|
[
"Mg",
"Pb"
] |
mp-547017
|
mp-547017
|
LiAlAs2O7
|
# generated using pymatgen
data_LiAlAs2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26818476
_cell_length_b 5.26818476
_cell_length_c 4.70739850
_cell_angle_alpha 81.08249981
_cell_angle_beta 81.08249981
_cell_angle_gamma 101.24386651
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAlAs2O7
_chemical_formula_sum 'Li1 Al1 As2 O7'
_cell_volume 124.25672244
_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 0.24615200 0.75384800 0.00000000 1
Al Al1 1 0.62206100 0.37793900 0.00000000 1
As As2 1 0.74761500 0.82093600 0.40557200 1
As As3 1 0.17906400 0.25238500 0.59442800 1
O O4 1 0.85115000 0.63799200 0.15940400 1
O O5 1 0.33967200 0.45190100 0.26802100 1
O O6 1 0.92785500 0.37622000 0.73854300 1
O O7 1 0.05771500 0.94228500 0.50000000 1
O O8 1 0.54809900 0.66032800 0.73197900 1
O O9 1 0.62378000 0.07214500 0.26145700 1
O O10 1 0.36200800 0.14885000 0.84059600 1
|
# generated using pymatgen
data_LiAlAs2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68463800
_cell_length_b 8.14436600
_cell_length_c 4.70739850
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.14230909
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAlAs2O7
_chemical_formula_sum 'Li2 Al2 As4 O14'
_cell_volume 248.51344448
_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 0.25384800 0.00000000 1.0
Li Li1 1 0.00000000 0.75384800 0.00000000 1.0
Al Al2 1 0.50000000 0.87793900 0.00000000 1.0
Al Al3 1 0.00000000 0.37793900 0.00000000 1.0
As As4 1 0.21572450 0.03666050 0.40557200 1.0
As As5 1 0.78427550 0.03666050 0.59442800 1.0
As As6 1 0.71572450 0.53666050 0.40557200 1.0
As As7 1 0.28427550 0.53666050 0.59442800 1.0
O O8 1 0.25542900 0.89342100 0.15940400 1.0
O O9 1 0.60421350 0.05611450 0.26802100 1.0
O O10 1 0.34796250 0.72418250 0.73854300 1.0
O O11 1 0.50000000 0.44228500 0.50000000 1.0
O O12 1 0.39578650 0.05611450 0.73197900 1.0
O O13 1 0.65203750 0.72418250 0.26145700 1.0
O O14 1 0.74457100 0.89342100 0.84059600 1.0
O O15 1 0.75542900 0.39342100 0.15940400 1.0
O O16 1 0.10421350 0.55611450 0.26802100 1.0
O O17 1 0.84796250 0.22418250 0.73854300 1.0
O O18 1 0.00000000 0.94228500 0.50000000 1.0
O O19 1 0.89578650 0.55611450 0.73197900 1.0
O O20 1 0.15203750 0.22418250 0.26145700 1.0
O O21 1 0.24457100 0.39342100 0.84059600 1.0
|
[
[
-0.7446540456404817,
3.823342535732213,
0.5224074263938798
],
[
-0.37332964384772266,
1.9168191128876073,
2.888906258649909
],
[
1.9534624637706866,
4.163597340463674,
2.6615366781845533
],
[
1.6368049228492998,
1.2800382913807222,
0.3881401639139255
],
[
3.2789790963833725,
3.235747725081006,
3.2152719409394845
],
[
2.957677369273396,
2.291937254247438,
0.7911257467108279
],
[
0.8442736805701191,
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],
[
1.3944562027072485,
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[
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2.0136095362192945
],
[
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2.6731618838625164
],
[
0.5942733831744995,
0.7549327403451889,
1.6379057988918895
]
] |
[
[
4.650498129317303,
0,
-0.729703903661283
],
[
-0.9878039679623501,
5.071768494089277,
-1.0272187346118056
],
[
0,
0,
5.26818476
]
] |
[
3,
13,
33,
33,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.216198
| 3.0703
| 0.020457
| 5
| 5
|
[
"Al",
"As",
"Li",
"O"
] |
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