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-552802
|
mp-552802
|
ErU2S3O2
|
# generated using pymatgen
data_ErU2S3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.87300310
_cell_length_b 10.87300310
_cell_length_c 10.87300310
_cell_angle_alpha 159.88800989
_cell_angle_beta 159.88800989
_cell_angle_gamma 28.59261956
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErU2S3O2
_chemical_formula_sum 'Er1 U2 S3 O2'
_cell_volume 151.91036961
_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 0.50000000 0.50000000 0.00000000 1
U U1 1 0.81383300 0.81383300 0.00000000 1
U U2 1 0.18616700 0.18616700 0.00000000 1
S S3 1 0.62796800 0.62796800 0.00000000 1
S S4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.37203200 0.37203200 0.00000000 1
O O6 1 0.75000000 0.25000000 0.50000000 1
O O7 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_ErU2S3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79708200
_cell_length_b 3.79708200
_cell_length_c 21.07256800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErU2S3O2
_chemical_formula_sum 'Er2 U4 S6 O4'
_cell_volume 303.82073939
_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
Er Er0 1 0.50000000 0.50000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.50000000 1.0
U U2 1 0.50000000 0.50000000 0.68616700 1.0
U U3 1 0.00000000 0.00000000 0.81383300 1.0
U U4 1 0.00000000 0.00000000 0.18616700 1.0
U U5 1 0.50000000 0.50000000 0.31383300 1.0
S S6 1 0.50000000 0.50000000 0.87203200 1.0
S S7 1 0.00000000 0.00000000 0.00000000 1.0
S S8 1 0.00000000 0.00000000 0.62796800 1.0
S S9 1 0.00000000 0.00000000 0.37203200 1.0
S S10 1 0.50000000 0.50000000 0.50000000 1.0
S S11 1 0.50000000 0.50000000 0.12796800 1.0
O O12 1 0.50000000 0.00000000 0.75000000 1.0
O O13 1 0.00000000 0.50000000 0.75000000 1.0
O O14 1 0.00000000 0.50000000 0.25000000 1.0
O O15 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
1.8105873748969095,
1.8684502181018594,
-0.6630105587556006
],
[
2.947031510148953,
3.0412128926969806,
5.7454546196371075
],
[
0.6741432396448658,
0.6956875435067376,
3.8015273628516923
],
[
2.2739818652785244,
2.346653893121977,
1.9500940922803254
],
[
0,
0,
0
],
[
1.3471928845152938,
1.390246543081742,
7.596887890208472
],
[
2.774668497388501,
0.9342251090509297,
4.773490991240286
],
[
0.8465062524053176,
2.802675327152789,
4.773490991248512
]
] |
[
[
3.7387496198800925,
0,
-0.6630105587638266
],
[
-0.11757487008627428,
3.736900436203719,
-0.6630105587473744
],
[
0,
0,
10.8730031
]
] |
[
68,
92,
92,
16,
16,
16,
8,
8
] |
[
1,
1,
1
] | -2.693108
| 0
| 0.032572
| 139
| 139
|
[
"Er",
"U",
"S",
"O"
] |
mp-1178562
|
mp-1178562
|
AgBrO3
|
# generated using pymatgen
data_AgBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46487738
_cell_length_b 4.46487738
_cell_length_c 4.46487780
_cell_angle_alpha 80.35369306
_cell_angle_beta 80.35369306
_cell_angle_gamma 80.35368981
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBrO3
_chemical_formula_sum 'Ag1 Br1 O3'
_cell_volume 85.61318251
_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
Ag Ag0 1 0.94409800 0.94409800 0.94409800 1
Br Br1 1 0.49358200 0.49358200 0.49358200 1
O O2 1 0.57067400 0.10573800 0.57067400 1
O O3 1 0.10573800 0.57067400 0.57067400 1
O O4 1 0.57067400 0.57067400 0.10573800 1
|
# generated using pymatgen
data_AgBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76102223
_cell_length_b 5.76102223
_cell_length_c 8.93577346
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBrO3
_chemical_formula_sum 'Ag3 Br3 O9'
_cell_volume 256.83954021
_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
Ag Ag0 1 0.33333333 0.66666667 0.61076467 1.0
Ag Ag1 1 0.00000000 0.00000000 0.94409800 1.0
Ag Ag2 1 0.66666667 0.33333333 0.27743133 1.0
Br Br3 1 0.33333333 0.66666667 0.16024867 1.0
Br Br4 1 0.00000000 0.00000000 0.49358200 1.0
Br Br5 1 0.66666667 0.33333333 0.82691533 1.0
O O6 1 0.48831200 0.51168800 0.08236200 1.0
O O7 1 0.02337600 0.51168800 0.08236200 1.0
O O8 1 0.48831200 0.97662400 0.08236200 1.0
O O9 1 0.15497867 0.84502133 0.41569533 1.0
O O10 1 0.69004267 0.84502133 0.41569533 1.0
O O11 1 0.15497867 0.30995733 0.41569533 1.0
O O12 1 0.82164533 0.17835467 0.74902867 1.0
O O13 1 0.35670933 0.17835467 0.74902867 1.0
O O14 1 0.82164533 0.64329067 0.74902867 1.0
|
[
[
0.2813812854374031,
0.24351920485690606,
0.333242854758191
],
[
2.5490420344288003,
2.206048239512444,
3.01885764410815
],
[
4.207532614368292,
1.8702215688954962,
2.907143432536875
],
[
2.4547136886176735,
3.895566727017754,
2.907143432536875
],
[
2.1610014266340825,
1.8702215688954962,
4.6351794421353025
]
] |
[
[
4.4017481712197135,
0,
0.7481597794586191
],
[
0.6317262203477266,
4.356180545542307,
0.7481597794586191
],
[
0,
0,
4.4648778
]
] |
[
47,
35,
8,
8,
8
] |
[
1,
1,
1
] | -0.287115
| 2.5145
| 0.001653
| 160
| 160
|
[
"Ag",
"Br",
"O"
] |
mp-22328
|
mp-22328
|
K4PbO4
|
# generated using pymatgen
data_K4PbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69375000
_cell_length_b 6.70194432
_cell_length_c 10.01340765
_cell_angle_alpha 79.74417983
_cell_angle_beta 71.53292803
_cell_angle_gamma 67.54395695
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4PbO4
_chemical_formula_sum 'K8 Pb2 O8'
_cell_volume 392.93771830
_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 0.51376900 0.77198000 0.93762700 1
K K1 1 0.04221900 0.27326200 0.88648600 1
K K2 1 0.41315200 0.75210000 0.32714600 1
K K3 1 0.23818300 0.25311300 0.47679700 1
K K4 1 0.76181700 0.74688700 0.52320300 1
K K5 1 0.95778100 0.72673800 0.11351400 1
K K6 1 0.48623100 0.22802000 0.06237300 1
K K7 1 0.58684800 0.24790000 0.67285400 1
Pb Pb8 1 0.15304900 0.77984200 0.74498100 1
Pb Pb9 1 0.84695100 0.22015800 0.25501900 1
O O10 1 0.64266000 0.02619000 0.30692500 1
O O11 1 0.70291800 0.47508800 0.11700900 1
O O12 1 0.35734000 0.97381000 0.69307500 1
O O13 1 0.29708200 0.52491200 0.88299100 1
O O14 1 0.82993400 0.97593000 0.85776800 1
O O15 1 0.15952700 0.62686100 0.57726400 1
O O16 1 0.84047300 0.37313900 0.42273600 1
O O17 1 0.17006600 0.02407000 0.14223200 1
|
# generated using pymatgen
data_K4PbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69375000
_cell_length_b 6.70194432
_cell_length_c 10.01340765
_cell_angle_alpha 79.74417983
_cell_angle_beta 71.53292803
_cell_angle_gamma 67.54395695
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4PbO4
_chemical_formula_sum 'K8 Pb2 O8'
_cell_volume 392.93771856
_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 0.51376900 0.77198000 0.93762700 1.0
K K1 1 0.04221900 0.27326200 0.88648600 1.0
K K2 1 0.41315200 0.75210000 0.32714600 1.0
K K3 1 0.23818300 0.25311300 0.47679700 1.0
K K4 1 0.76181700 0.74688700 0.52320300 1.0
K K5 1 0.95778100 0.72673800 0.11351400 1.0
K K6 1 0.48623100 0.22802000 0.06237300 1.0
K K7 1 0.58684800 0.24790000 0.67285400 1.0
Pb Pb8 1 0.15304900 0.77984200 0.74498100 1.0
Pb Pb9 1 0.84695100 0.22015800 0.25501900 1.0
O O10 1 0.64266000 0.02619000 0.30692500 1.0
O O11 1 0.70291800 0.47508800 0.11700900 1.0
O O12 1 0.35734000 0.97381000 0.69307500 1.0
O O13 1 0.29708200 0.52491200 0.88299100 1.0
O O14 1 0.82993400 0.97593000 0.85776800 1.0
O O15 1 0.15952700 0.62686100 0.57726400 1.0
O O16 1 0.84047300 0.37313900 0.42273600 1.0
O O17 1 0.17006600 0.02407000 0.14223200 1.0
|
[
[
5.0378620951501,
4.77131805501407,
11.3993463074856
],
[
0.8966800993178122,
1.6889296540703835,
9.292329551628658
],
[
4.353305415940745,
4.648447251452216,
5.0492904390767075
],
[
2.09451547464518,
1.5643962626736134,
5.581408384514637
],
[
6.555008478340937,
4.616227658948798,
7.745546491969948
],
[
7.752843853668304,
4.491694267552028,
4.034625324855927
],
[
3.611661857836017,
1.4093058666083425,
1.9276085689989866
],
[
4.296218537045373,
1.532176670170196,
8.277664437407877
],
[
2.7657150278345553,
4.819910120285865,
8.714846542733277
],
[
5.883808925151562,
1.360713801336547,
4.6121083337513085
],
[
4.140536705687888,
0.16187054050729097,
4.467254187087021
],
[
5.5557916177047035,
2.9363402576757487,
3.228955470390919
],
[
4.50898724729823,
6.018753381115121,
8.859700689397565
],
[
3.0937323352814143,
3.2442836639466637,
10.097999406093665
],
[
7.514392392519144,
6.0318563038289605,
11.513414081500262
],
[
2.4549171319893097,
3.8743920921321466,
6.866620527787963
],
[
6.194606820996808,
2.3062318294902653,
6.460334348696623
],
[
1.135131560466972,
0.14876761779345146,
1.8135407949843234
]
] |
[
[
6.349061062759227,
0,
2.120309572646097
],
[
2.30046289022689,
6.180623921622412,
1.1932376538384888
],
[
0,
0,
10.01340765
]
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.585356
| 1.7002
| 0
| 2
| 2
|
[
"K",
"O",
"Pb"
] |
mp-9330
|
mp-9330
|
CdPS3
|
# generated using pymatgen
data_CdPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19684644
_cell_length_b 8.19684644
_cell_length_c 8.19684622
_cell_angle_alpha 45.19073362
_cell_angle_beta 45.19073362
_cell_angle_gamma 45.19073660
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPS3
_chemical_formula_sum 'Cd2 P2 S6'
_cell_volume 252.40335144
_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
Cd Cd0 1 0.66738400 0.66738400 0.66738400 1
Cd Cd1 1 0.33261600 0.33261600 0.33261600 1
P P2 1 0.94888800 0.94888800 0.94888800 1
P P3 1 0.05111200 0.05111200 0.05111200 1
S S4 1 0.23425600 0.92137400 0.61247800 1
S S5 1 0.92137400 0.61247800 0.23425600 1
S S6 1 0.38752200 0.76574400 0.07862600 1
S S7 1 0.76574400 0.07862600 0.38752200 1
S S8 1 0.07862600 0.38752200 0.76574400 1
S S9 1 0.61247800 0.23425600 0.92137400 1
|
# generated using pymatgen
data_CdPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29879576
_cell_length_b 6.29879576
_cell_length_c 22.03792486
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPS3
_chemical_formula_sum 'Cd6 P6 S18'
_cell_volume 757.21007295
_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
Cd Cd0 1 0.66666667 0.33333333 0.00071733 1.0
Cd Cd1 1 0.00000000 0.00000000 0.33261600 1.0
Cd Cd2 1 0.33333333 0.66666667 0.33405067 1.0
Cd Cd3 1 0.66666667 0.33333333 0.66594933 1.0
Cd Cd4 1 0.00000000 0.00000000 0.66738400 1.0
Cd Cd5 1 0.33333333 0.66666667 0.99928267 1.0
P P6 1 0.66666667 0.33333333 0.28222133 1.0
P P7 1 0.00000000 0.00000000 0.05111200 1.0
P P8 1 0.33333333 0.66666667 0.61555467 1.0
P P9 1 0.66666667 0.33333333 0.38444533 1.0
P P10 1 0.00000000 0.00000000 0.94888800 1.0
P P11 1 0.33333333 0.66666667 0.71777867 1.0
S S12 1 0.97822000 0.64355800 0.25603600 1.0
S S13 1 0.66533800 0.02178000 0.25603600 1.0
S S14 1 0.31022467 0.99867133 0.07729733 1.0
S S15 1 0.68844667 0.68977533 0.07729733 1.0
S S16 1 0.00132867 0.31155333 0.07729733 1.0
S S17 1 0.35644200 0.33466200 0.25603600 1.0
S S18 1 0.64488667 0.97689133 0.58936933 1.0
S S19 1 0.33200467 0.35511333 0.58936933 1.0
S S20 1 0.97689133 0.33200467 0.41063067 1.0
S S21 1 0.35511333 0.02310867 0.41063067 1.0
S S22 1 0.66799533 0.64488667 0.41063067 1.0
S S23 1 0.02310867 0.66799533 0.58936933 1.0
S S24 1 0.31155333 0.31022467 0.92270267 1.0
S S25 1 0.99867133 0.68844667 0.92270267 1.0
S S26 1 0.64355800 0.66533800 0.74396400 1.0
S S27 1 0.02178000 0.35644200 0.74396400 1.0
S S28 1 0.33466200 0.97822000 0.74396400 1.0
S S29 1 0.68977533 0.00132867 0.92270267 1.0
|
[
[
5.48547985403334,
3.5338766400443955,
11.409514984078452
],
[
2.733895878728219,
1.7612407736850255,
1.6275856878471129
],
[
7.79926700030865,
5.024473372478883,
5.8497309783686635
],
[
0.4201087324529088,
0.27064404125053815,
7.1873696935568985
],
[
5.921241007471988,
1.2404130248705993,
4.6975546897876095
],
[
5.776793660921247,
4.878783511957533,
5.612900049445704
],
[
5.384666413053217,
2.0519744904032517,
9.087113601728955
],
[
2.2981347252895734,
4.054704388858823,
8.339545982137956
],
[
2.4425820718403126,
0.4163339017718893,
7.424200622479859
],
[
2.834709319708342,
3.2431429233261686,
3.9499870701966096
]
] |
[
[
5.815308179698675,
0,
2.4201272259627817
],
[
2.4040675530628843,
5.295117413729422,
2.4201272259627817
],
[
0,
0,
8.19684622
]
] |
[
48,
48,
15,
15,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.706907
| 1.9889
| 0.000242
| 148
| 148
|
[
"Cd",
"P",
"S"
] |
mp-867170
|
mp-867170
|
LiGaPt2
|
# generated using pymatgen
data_LiGaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28867051
_cell_length_b 4.28867051
_cell_length_c 4.28867051
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGaPt2
_chemical_formula_sum 'Li1 Ga1 Pt2'
_cell_volume 55.77672966
_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
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.75000000 0.75000000 0.75000000 1
Pt Pt3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_LiGaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06509600
_cell_length_b 6.06509600
_cell_length_c 6.06509600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGaPt2
_chemical_formula_sum 'Li4 Ga4 Pt8'
_cell_volume 223.10691863
_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
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.4760650734141096,
1.750842404070284,
4.288670510000001
],
[
1.2380325367070553,
0.8754212020351432,
2.144335255000002
],
[
3.7140976101211645,
2.626263606105426,
6.433005765
]
] |
[
[
3.714097610121165,
0,
2.1443352549999997
],
[
1.2380325367070544,
3.501684808140568,
2.1443352549999997
],
[
0,
0,
4.28867051
]
] |
[
3,
31,
78,
78
] |
[
1,
1,
1
] | -0.714797
| 0
| 0
| 225
| 225
|
[
"Li",
"Ga",
"Pt"
] |
mp-1038779
|
mp-1038779
|
MgAl
|
# generated using pymatgen
data_MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29395697
_cell_length_b 5.29395697
_cell_length_c 5.29395690
_cell_angle_alpha 32.80014196
_cell_angle_beta 32.80014196
_cell_angle_gamma 32.80014611
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAl
_chemical_formula_sum 'Mg1 Al1'
_cell_volume 38.73318247
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98941980
_cell_length_b 2.98941980
_cell_length_c 15.01412436
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAl
_chemical_formula_sum 'Mg3 Al3'
_cell_volume 116.19955232
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg1 1 1.00000000 1.00000000 0.50000000 1.0
Mg Mg2 1 0.66666667 0.33333333 0.83333333 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
Al Al4 1 0.66666667 0.33333333 0.33333333 1.0
Al Al5 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
2.0887390921242575,
1.2756316611822003,
3.491019026099113
],
[
0,
0,
0
]
] |
[
[
2.8677909809628743,
0,
0.844040576099114
],
[
1.3096872032856406,
2.551263322364401,
0.844040576099114
],
[
0,
0,
5.2939569
]
] |
[
12,
13
] |
[
1,
1,
1
] | 0.05005
| 0
| 0.07535
| 166
| 166
|
[
"Al",
"Mg"
] |
mp-862779
|
mp-862779
|
Tc3Os
|
# generated using pymatgen
data_Tc3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53110077
_cell_length_b 5.53110077
_cell_length_c 4.38103000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000921
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc3Os
_chemical_formula_sum 'Tc6 Os2'
_cell_volume 116.07266617
_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
Tc Tc0 1 0.83363300 0.16636700 0.75000000 1
Tc Tc1 1 0.33273400 0.16636700 0.75000000 1
Tc Tc2 1 0.83363300 0.66726600 0.75000000 1
Tc Tc3 1 0.16636700 0.83363300 0.25000000 1
Tc Tc4 1 0.66726600 0.83363300 0.25000000 1
Tc Tc5 1 0.16636700 0.33273400 0.25000000 1
Os Os6 1 0.66666700 0.33333300 0.25000000 1
Os Os7 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_Tc3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53110077
_cell_length_b 5.53110077
_cell_length_c 4.38103000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc3Os
_chemical_formula_sum 'Tc6 Os2'
_cell_volume 116.07267694
_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
Tc Tc0 1 0.83363300 0.16636700 0.75000000 1.0
Tc Tc1 1 0.33273400 0.16636700 0.75000000 1.0
Tc Tc2 1 0.83363300 0.66726600 0.75000000 1.0
Tc Tc3 1 0.16636700 0.83363300 0.25000000 1.0
Tc Tc4 1 0.66726600 0.83363300 0.25000000 1.0
Tc Tc5 1 0.16636700 0.33273400 0.25000000 1.0
Os Os6 1 0.66666667 0.33333333 0.25000000 1.0
Os Os7 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
1.0952575000000002,
0.796910130218444,
1.3802890908030694
],
[
1.0952575000000013,
3.1962530727268077,
2.7655508987811617
],
[
1.0952575000000002,
0.7969101302184446,
4.1508119353953
],
[
3.2857725000000015,
3.9931632029452535,
1.3852620641764612
],
[
3.2857725000000007,
1.5938202604368892,
2.561983691021023e-7
],
[
3.2857725000000015,
3.9931632029452526,
-1.3852607804157686
],
[
3.2857725000000007,
1.5966911110545656,
2.765550641659843
],
[
1.0952575000000013,
3.1933822221091317,
5.13319687320618e-7
]
] |
[
[
4.38103,
0,
2.6826071832342644e-16
],
[
1.8339124828915213e-15,
4.790073333163698,
-2.7655496150204693
],
[
0,
0,
5.53110077
]
] |
[
43,
43,
43,
43,
43,
43,
76,
76
] |
[
1,
1,
1
] | -0.055481
| 0
| 0
| 194
| 194
|
[
"Tc",
"Os"
] |
mp-1103315
|
mp-1103315
|
Be2Ru
|
# generated using pymatgen
data_Be2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36268608
_cell_length_b 4.36268608
_cell_length_c 7.05768300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000125
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2Ru
_chemical_formula_sum 'Be8 Ru4'
_cell_volume 116.33240402
_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
Be Be0 1 0.00000000 0.00000000 0.50000000 1
Be Be1 1 0.00000000 0.00000000 0.00000000 1
Be Be2 1 0.83091300 0.16908700 0.25000000 1
Be Be3 1 0.83091300 0.66182600 0.25000000 1
Be Be4 1 0.33817400 0.16908700 0.25000000 1
Be Be5 1 0.16908700 0.83091300 0.75000000 1
Be Be6 1 0.16908700 0.33817400 0.75000000 1
Be Be7 1 0.66182600 0.83091300 0.75000000 1
Ru Ru8 1 0.33333300 0.66666700 0.44008800 1
Ru Ru9 1 0.66666700 0.33333300 0.55991200 1
Ru Ru10 1 0.66666700 0.33333300 0.94008800 1
Ru Ru11 1 0.33333300 0.66666700 0.05991200 1
|
# generated using pymatgen
data_Be2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36268608
_cell_length_b 4.36268608
_cell_length_c 7.05768300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2Ru
_chemical_formula_sum 'Be8 Ru4'
_cell_volume 116.33240535
_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
Be Be0 1 0.00000000 0.00000000 0.50000000 1.0
Be Be1 1 0.00000000 0.00000000 0.00000000 1.0
Be Be2 1 0.83091300 0.16908700 0.25000000 1.0
Be Be3 1 0.83091300 0.66182600 0.25000000 1.0
Be Be4 1 0.33817400 0.16908700 0.25000000 1.0
Be Be5 1 0.16908700 0.83091300 0.75000000 1.0
Be Be6 1 0.16908700 0.33817400 0.75000000 1.0
Be Be7 1 0.66182600 0.83091300 0.75000000 1.0
Ru Ru8 1 0.33333333 0.66666667 0.44008800 1.0
Ru Ru9 1 0.66666667 0.33333333 0.55991200 1.0
Ru Ru10 1 0.66666667 0.33333333 0.94008800 1.0
Ru Ru11 1 0.33333333 0.66666667 0.05991200 1.0
|
[
[
0,
0,
3.5288415
],
[
0,
0,
0
],
[
-6.420312658998417e-16,
1.2776879915379096,
5.293262250000001
],
[
-1.0748327678789455,
3.1393530020425553,
5.293262250000001
],
[
1.0748327678789449,
3.1393530020425553,
5.293262250000001
],
[
2.181342998786264,
2.500509006273601,
1.7644207500000004
],
[
3.256175766665209,
0.6388439957689549,
1.764420750000001
],
[
1.106510230907319,
0.638843995768955,
1.7644207499999998
],
[
2.1813429987862643,
1.2593989992705035,
3.9516814038960004
],
[
-3.094815514071806e-16,
2.518797998541007,
3.106001596104001
],
[
-3.094815514071806e-16,
2.518797998541007,
0.42283990389600035
],
[
2.1813429987862643,
1.2593989992705035,
6.634843096104001
]
] |
[
[
4.3626859975725285,
0,
1.235848360873567e-15
],
[
-2.1813429987862647,
3.77819699781151,
2.6713747717783566e-16
],
[
0,
0,
7.057683
]
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.332092
| 0
| 0
| 194
| 194
|
[
"Be",
"Ru"
] |
mp-20541
|
mp-20541
|
V2P
|
# generated using pymatgen
data_V2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27367500
_cell_length_b 6.18388000
_cell_length_c 7.56755400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2P
_chemical_formula_sum 'V8 P4'
_cell_volume 153.19766427
_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 0.25000000 0.86126900 0.94117400 1
V V1 1 0.25000000 0.36126900 0.55882600 1
V V2 1 0.75000000 0.13873100 0.05882600 1
V V3 1 0.75000000 0.63873100 0.44117400 1
V V4 1 0.25000000 0.96012800 0.33352300 1
V V5 1 0.25000000 0.46012800 0.16647700 1
V V6 1 0.75000000 0.03987200 0.66647700 1
V V7 1 0.75000000 0.53987200 0.83352300 1
P P8 1 0.25000000 0.24769600 0.85782800 1
P P9 1 0.25000000 0.74769600 0.64217200 1
P P10 1 0.75000000 0.75230400 0.14217200 1
P P11 1 0.75000000 0.25230400 0.35782800 1
|
# generated using pymatgen
data_V2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27367500
_cell_length_b 6.18388000
_cell_length_c 7.56755400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2P
_chemical_formula_sum 'V8 P4'
_cell_volume 153.19766427
_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 0.25000000 0.36126900 0.44117400 1.0
V V1 1 0.25000000 0.86126900 0.05882600 1.0
V V2 1 0.75000000 0.63873100 0.55882600 1.0
V V3 1 0.75000000 0.13873100 0.94117400 1.0
V V4 1 0.25000000 0.46012800 0.83352300 1.0
V V5 1 0.25000000 0.96012800 0.66647700 1.0
V V6 1 0.75000000 0.53987200 0.16647700 1.0
V V7 1 0.75000000 0.03987200 0.33352300 1.0
P P8 1 0.25000000 0.74769600 0.35782800 1.0
P P9 1 0.25000000 0.24769600 0.14217200 1.0
P P10 1 0.75000000 0.25230400 0.64217200 1.0
P P11 1 0.75000000 0.75230400 0.85782800 1.0
|
[
[
0.8184187499999996,
5.3259841437199995,
7.122385068396
],
[
0.8184187499999999,
2.2340441437200003,
4.228945931604001
],
[
2.4552562499999997,
0.85789585628,
0.44516893160400023
],
[
2.4552562499999993,
3.9498358562800004,
3.3386080683960007
],
[
0.8184187499999996,
5.93731633664,
2.5239533127420004
],
[
0.8184187499999998,
2.8453763366400002,
1.2598236872580004
],
[
2.4552562499999997,
0.24656366336,
5.043600687258
],
[
2.4552562499999997,
3.33850366336,
6.307730312742001
],
[
0.8184187499999999,
1.53172234048,
6.491659712712001
],
[
0.8184187499999996,
4.62366234048,
4.859671287288
],
[
2.4552562499999993,
4.65215765952,
1.0758942872880004
],
[
2.4552562499999997,
1.56021765952,
2.707882712712
]
] |
[
[
3.273675,
0,
2.0045478050993558e-16
],
[
-3.7865344241556676e-16,
6.18388,
3.7865344241556676e-16
],
[
0,
0,
7.567554
]
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.787083
| 0
| 0
| 62
| 62
|
[
"V",
"P"
] |
mp-21055
|
mp-21055
|
CeGe2
|
# generated using pymatgen
data_CeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45235571
_cell_length_b 8.45235571
_cell_length_c 8.45235571
_cell_angle_alpha 151.57204779
_cell_angle_beta 151.57204779
_cell_angle_gamma 40.63858665
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGe2
_chemical_formula_sum 'Ce2 Ge4'
_cell_volume 136.56792597
_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 0.25000000 0.75000000 0.50000000 1
Ce Ce1 1 0.50000000 0.50000000 0.00000000 1
Ge Ge2 1 0.83032200 0.33032200 0.50000000 1
Ge Ge3 1 0.91967800 0.91967800 0.00000000 1
Ge Ge4 1 0.66967800 0.16967800 0.50000000 1
Ge Ge5 1 0.08032200 0.08032200 0.00000000 1
|
# generated using pymatgen
data_CeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15084800
_cell_length_b 4.15084800
_cell_length_c 15.85276600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGe2
_chemical_formula_sum 'Ce4 Ge8'
_cell_volume 273.13585207
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.75000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce2 1 0.50000000 0.00000000 0.25000000 1.0
Ce Ce3 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge4 1 0.50000000 0.00000000 0.66967800 1.0
Ge Ge5 1 0.50000000 0.50000000 0.58032200 1.0
Ge Ge6 1 0.50000000 0.00000000 0.83032200 1.0
Ge Ge7 1 0.00000000 0.00000000 0.91967800 1.0
Ge Ge8 1 0.00000000 0.50000000 0.16967800 1.0
Ge Ge9 1 0.00000000 0.00000000 0.08032200 1.0
Ge Ge10 1 0.00000000 0.50000000 0.33032200 1.0
Ge Ge11 1 0.50000000 0.50000000 0.41967800 1.0
|
[
[
0.8123187121305313,
3.0116109649020775,
3.2069626375876634
],
[
1.8828030733411498,
2.007740643268052,
-1.0192152174753417
],
[
3.255748451465584,
1.3264018095311794,
4.401052058742787
],
[
3.463145129768484,
3.6929497986389506,
5.219835853768187
],
[
2.650826417637953,
0.681338833736873,
2.0128732161805227
],
[
0.30246101691381566,
0.3225314878971529,
1.1940894212811315
]
] |
[
[
4.023771795762387,
0,
-1.0192152176013511
],
[
-0.25816564908008716,
4.015481286536104,
-1.019215217349332
],
[
0,
0,
8.45235571
]
] |
[
58,
58,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.574425
| 0
| 0.037516
| 141
| 141
|
[
"Ce",
"Ge"
] |
mp-2553
|
mp-2553
|
HfBe2
|
# generated using pymatgen
data_HfBe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79347859
_cell_length_b 3.79347859
_cell_length_c 3.16239900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001032
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBe2
_chemical_formula_sum 'Hf1 Be2'
_cell_volume 39.41146017
_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 0.00000000 0.00000000 0.00000000 1
Be Be1 1 0.33333300 0.66666700 0.50000000 1
Be Be2 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_HfBe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79347859
_cell_length_b 3.79347859
_cell_length_c 3.16239900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBe2
_chemical_formula_sum 'Hf1 Be2'
_cell_volume 39.41146423
_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 0.00000000 0.00000000 0.00000000 1.0
Be Be1 1 0.33333333 0.66666667 0.50000000 1.0
Be Be2 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.581199500000001,
2.1901656573436474,
3.944882319363393e-7
],
[
1.5811995000000005,
1.0950828286718242,
1.8967394922441159
]
] |
[
[
3.162399,
0,
1.9364109064883955e-16
],
[
1.257779952175598e-15,
3.2852484860154707,
-1.8967387032676517
],
[
0,
0,
3.7934785899999994
]
] |
[
72,
4,
4
] |
[
1,
1,
1
] | -0.170745
| 0
| 0.012752
| 191
| 191
|
[
"Hf",
"Be"
] |
mp-10057
|
mp-10057
|
VCoB3
|
# generated using pymatgen
data_VCoB3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87394087
_cell_length_b 8.87394087
_cell_length_c 2.97918100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.45695007
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCoB3
_chemical_formula_sum 'V2 Co2 B6'
_cell_volume 78.47757731
_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 0.92558400 0.07441600 0.25000000 1
V V1 1 0.07441600 0.92558400 0.75000000 1
Co Co2 1 0.20384000 0.79616000 0.25000000 1
Co Co3 1 0.79616000 0.20384000 0.75000000 1
B B4 1 0.62455500 0.37544500 0.25000000 1
B B5 1 0.37544500 0.62455500 0.75000000 1
B B6 1 0.52502100 0.47497900 0.25000000 1
B B7 1 0.47497900 0.52502100 0.75000000 1
B B8 1 0.67913600 0.32086400 0.75000000 1
B B9 1 0.32086400 0.67913600 0.25000000 1
|
# generated using pymatgen
data_VCoB3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01216600
_cell_length_b 17.49040200
_cell_length_c 2.97918100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCoB3
_chemical_formula_sum 'V4 Co4 B12'
_cell_volume 156.95515465
_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 0.00000000 0.07441600 0.75000000 1.0
V V1 1 0.50000000 0.42558400 0.25000000 1.0
V V2 1 0.50000000 0.57441600 0.75000000 1.0
V V3 1 0.00000000 0.92558400 0.25000000 1.0
Co Co4 1 0.50000000 0.29616000 0.75000000 1.0
Co Co5 1 0.00000000 0.20384000 0.25000000 1.0
Co Co6 1 0.00000000 0.79616000 0.75000000 1.0
Co Co7 1 0.50000000 0.70384000 0.25000000 1.0
B B8 1 0.00000000 0.37544500 0.75000000 1.0
B B9 1 0.50000000 0.12455500 0.25000000 1.0
B B10 1 0.00000000 0.47497900 0.75000000 1.0
B B11 1 0.50000000 0.02502100 0.25000000 1.0
B B12 1 0.00000000 0.32086400 0.25000000 1.0
B B13 1 0.50000000 0.17913600 0.75000000 1.0
B B14 1 0.50000000 0.87544500 0.75000000 1.0
B B15 1 0.00000000 0.62455500 0.25000000 1.0
B B16 1 0.50000000 0.97497900 0.75000000 1.0
B B17 1 0.00000000 0.52502100 0.25000000 1.0
B B18 1 0.50000000 0.82086400 0.25000000 1.0
B B19 1 0.00000000 0.67913600 0.75000000 1.0
|
[
[
2.23438575,
0.22090141082876472,
1.2826831185328929
],
[
0.7447952500000014,
2.7475651935139154,
7.080033699771946
],
[
2.234385750000001,
2.363374371713469,
4.849196515120781
],
[
0.7447952500000006,
0.6050922326292121,
3.5135203031840576
],
[
2.2343857500000004,
1.114495944267438,
6.471416945785611
],
[
0.744795250000001,
1.8539706600752428,
1.8912998725192287
],
[
2.2343857500000004,
1.4099592992640821,
8.187050432133343
],
[
0.7447952500000009,
1.5585073050785985,
0.17566638617149438
],
[
0.7447952500000007,
0.9524740685358103,
5.530622932500244
],
[
2.234385750000001,
2.0159925358068707,
2.832093885804595
]
] |
[
[
2.979181,
0,
1.8242222378653055e-16
],
[
1.1364978325196356e-15,
2.9684666043426806,
-0.5112240516951615
],
[
0,
0,
8.87394087
]
] |
[
23,
23,
27,
27,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.615571
| 0
| 0
| 63
| 63
|
[
"V",
"Co",
"B"
] |
mp-1185805
|
mp-1185805
|
Mg5Hg
|
# generated using pymatgen
data_Mg5Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24456127
_cell_length_b 8.24456127
_cell_length_c 5.04767700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.16832449
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Hg
_chemical_formula_sum 'Mg5 Hg1'
_cell_volume 133.13325696
_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 0.00021700 0.99978300 0.50000000 1
Mg Mg1 1 0.67052100 0.32947900 0.50000000 1
Mg Mg2 1 0.33464800 0.66535200 0.50000000 1
Mg Mg3 1 0.55638600 0.44361400 0.00000000 1
Mg Mg4 1 0.88339400 0.11660600 0.00000000 1
Hg Hg5 1 0.22150400 0.77849600 0.00000000 1
|
# generated using pymatgen
data_Mg5Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26366400
_cell_length_b 16.16290999
_cell_length_c 5.04767700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Hg
_chemical_formula_sum 'Mg10 Hg2'
_cell_volume 266.26651367
_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
Mg Mg0 1 0.00000000 0.99978300 0.50000000 1.0
Mg Mg1 1 0.50000000 0.82947900 0.50000000 1.0
Mg Mg2 1 0.00000000 0.66535200 0.50000000 1.0
Mg Mg3 1 0.50000000 0.94361400 0.00000000 1.0
Mg Mg4 1 0.50000000 0.61660600 0.00000000 1.0
Mg Mg5 1 0.50000000 0.49978300 0.50000000 1.0
Mg Mg6 1 0.00000000 0.32947900 0.50000000 1.0
Mg Mg7 1 0.50000000 0.16535200 0.50000000 1.0
Mg Mg8 1 0.00000000 0.44361400 0.00000000 1.0
Mg Mg9 1 0.00000000 0.11660600 0.00000000 1.0
Hg Hg10 1 0.00000000 0.77849600 0.00000000 1.0
Hg Hg11 1 0.50000000 0.27849600 0.00000000 1.0
|
[
[
0.0006942041148359842,
2.5238384999999997,
0.003437963782612771
],
[
2.1450619229648895,
2.5238384999999997,
2.3786042299124452
],
[
1.0705715143841201,
2.5238384999999997,
5.301878819924655
],
[
1.7799329522427227,
1.029805231708072e-31,
0.5703461823158643
],
[
2.8260633632289593,
2.2741536840465972e-31,
5.751183328050851
],
[
0.7086128490896104,
4.076310055388092e-32,
3.509321335040373
]
] |
[
[
3.199097303387797,
0,
-0.6459714680537899
],
[
8.117283711951815e-16,
5.047677,
3.090810740589857e-16
],
[
0,
0,
8.24456127
]
] |
[
12,
12,
12,
12,
12,
80
] |
[
1,
1,
1
] | -0.085354
| 0
| 0.027848
| 38
| 38
|
[
"Hg",
"Mg"
] |
mp-1114587
|
mp-1114587
|
Rb2NaCeBr6
|
# generated using pymatgen
data_Rb2NaCeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20749730
_cell_length_b 8.20749730
_cell_length_c 8.20749730
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaCeBr6
_chemical_formula_sum 'Rb2 Na1 Ce1 Br6'
_cell_volume 390.94642704
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Ce Ce3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75076500 0.24923500 0.24923500 1
Br Br5 1 0.24923500 0.24923500 0.75076500 1
Br Br6 1 0.24923500 0.75076500 0.75076500 1
Br Br7 1 0.24923500 0.75076500 0.24923500 1
Br Br8 1 0.75076500 0.24923500 0.75076500 1
Br Br9 1 0.75076500 0.75076500 0.24923500 1
|
# generated using pymatgen
data_Rb2NaCeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.60715399
_cell_length_b 11.60715399
_cell_length_c 11.60715399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaCeBr6
_chemical_formula_sum 'Rb8 Na4 Ce4 Br24'
_cell_volume 1563.78570604
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
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
Ce Ce12 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce13 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce14 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24923500 0.00000000 1.0
Br Br17 1 0.74923500 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75076500 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74923500 1.0
Br Br20 1 0.00000000 0.50000000 0.25076500 1.0
Br Br21 1 0.75076500 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74923500 0.50000000 1.0
Br Br23 1 0.74923500 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25076500 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24923500 1.0
Br Br26 1 0.00000000 0.00000000 0.75076500 1.0
Br Br27 1 0.75076500 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24923500 0.50000000 1.0
Br Br29 1 0.24923500 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75076500 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24923500 1.0
Br Br32 1 0.50000000 0.50000000 0.75076500 1.0
Br Br33 1 0.25076500 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74923500 0.00000000 1.0
Br Br35 1 0.24923500 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25076500 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74923500 1.0
Br Br38 1 0.50000000 0.00000000 0.25076500 1.0
Br Br39 1 0.25076500 0.50000000 0.00000000 1.0
|
[
[
2.369300387764063,
1.6753483708558854,
4.10374865
],
[
7.107901163292189,
5.026045112567659,
12.311245949999998
],
[
4.738600775528125,
3.3506967417117735,
8.2074973
],
[
0,
0,
0
],
[
3.550325552052814,
5.031171678582477,
6.1493442395655
],
[
2.3620503285775043,
1.6702218048410677,
8.2074973
],
[
5.926875999003437,
1.6702218048410677,
10.2656503604345
],
[
3.5503255520528163,
5.031171678582478,
10.2656503604345
],
[
5.926875999003436,
1.6702218048410669,
6.1493442395655
],
[
7.1151512224787465,
5.031171678582477,
8.2074973
]
] |
[
[
7.1079011632921905,
0,
4.103748649999999
],
[
2.369300387764062,
6.701393483423544,
4.103748649999999
],
[
0,
0,
8.2074973
]
] |
[
37,
37,
11,
58,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.095491
| 0.3459
| 0.029734
| 225
| 225
|
[
"Br",
"Ce",
"Na",
"Rb"
] |
mp-571209
|
mp-571209
|
Y3(B3Os4)2
|
# generated using pymatgen
data_Y3(B3Os4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05528267
_cell_length_b 9.26282391
_cell_length_c 5.52924738
_cell_angle_alpha 81.43030018
_cell_angle_beta 65.63071988
_cell_angle_gamma 32.93897994
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3(B3Os4)2
_chemical_formula_sum 'Y3 B6 Os8'
_cell_volume 233.97192571
_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
Y Y1 1 0.17970700 0.17970700 0.82029300 1
Y Y2 1 0.82029300 0.82029300 0.17970700 1
B B3 1 0.82394900 0.52647000 0.47353000 1
B B4 1 0.17605100 0.47353000 0.52647000 1
B B5 1 0.47353000 0.17605100 0.82394900 1
B B6 1 0.68197900 0.31802100 0.68197900 1
B B7 1 0.52647000 0.82394900 0.17605100 1
B B8 1 0.31802100 0.68197900 0.31802100 1
Os Os9 1 0.42025300 0.42025300 0.57974700 1
Os Os10 1 0.59027000 0.59027000 0.90973000 1
Os Os11 1 0.09027000 0.09027000 0.40973000 1
Os Os12 1 0.90973000 0.90973000 0.59027000 1
Os Os13 1 0.57974700 0.57974700 0.42025300 1
Os Os14 1 0.25000000 0.25000000 0.25000000 1
Os Os15 1 0.40973000 0.40973000 0.09027000 1
Os Os16 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_Y3(B3Os4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52517400
_cell_length_b 9.57928800
_cell_length_c 17.68253600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3(B3Os4)2
_chemical_formula_sum 'Y12 B24 Os32'
_cell_volume 935.88770352
_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 0.00000000 0.17970700 1.0
Y Y2 1 0.50000000 0.00000000 0.32029300 1.0
Y Y3 1 0.00000000 0.50000000 0.50000000 1.0
Y Y4 1 0.00000000 0.50000000 0.67970700 1.0
Y Y5 1 0.50000000 0.50000000 0.82029300 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.00000000 0.67970700 1.0
Y Y8 1 0.00000000 0.00000000 0.82029300 1.0
Y Y9 1 0.50000000 0.50000000 0.00000000 1.0
Y Y10 1 0.50000000 0.50000000 0.17970700 1.0
Y Y11 1 0.00000000 0.50000000 0.32029300 1.0
B B12 1 0.00000000 0.35126050 0.17520950 1.0
B B13 1 0.00000000 0.14873950 0.32479050 1.0
B B14 1 0.50000000 0.35126050 0.32479050 1.0
B B15 1 0.00000000 0.31802100 0.00000000 1.0
B B16 1 0.50000000 0.14873950 0.17520950 1.0
B B17 1 0.50000000 0.18197900 0.00000000 1.0
B B18 1 0.00000000 0.85126050 0.67520950 1.0
B B19 1 0.00000000 0.64873950 0.82479050 1.0
B B20 1 0.50000000 0.85126050 0.82479050 1.0
B B21 1 0.00000000 0.81802100 0.50000000 1.0
B B22 1 0.50000000 0.64873950 0.67520950 1.0
B B23 1 0.50000000 0.68197900 0.50000000 1.0
B B24 1 0.50000000 0.35126050 0.67520950 1.0
B B25 1 0.50000000 0.14873950 0.82479050 1.0
B B26 1 0.00000000 0.35126050 0.82479050 1.0
B B27 1 0.50000000 0.31802100 0.50000000 1.0
B B28 1 0.00000000 0.14873950 0.67520950 1.0
B B29 1 0.00000000 0.18197900 0.50000000 1.0
B B30 1 0.50000000 0.85126050 0.17520950 1.0
B B31 1 0.50000000 0.64873950 0.32479050 1.0
B B32 1 0.00000000 0.85126050 0.32479050 1.0
B B33 1 0.50000000 0.81802100 0.00000000 1.0
B B34 1 0.00000000 0.64873950 0.17520950 1.0
B B35 1 0.00000000 0.68197900 0.00000000 1.0
Os Os36 1 0.00000000 0.00000000 0.42025300 1.0
Os Os37 1 0.75000000 0.25000000 0.09027000 1.0
Os Os38 1 0.25000000 0.25000000 0.09027000 1.0
Os Os39 1 0.75000000 0.25000000 0.40973000 1.0
Os Os40 1 0.50000000 0.00000000 0.07974700 1.0
Os Os41 1 0.25000000 0.25000000 0.25000000 1.0
Os Os42 1 0.25000000 0.25000000 0.40973000 1.0
Os Os43 1 0.75000000 0.25000000 0.25000000 1.0
Os Os44 1 0.00000000 0.50000000 0.92025300 1.0
Os Os45 1 0.75000000 0.75000000 0.59027000 1.0
Os Os46 1 0.25000000 0.75000000 0.59027000 1.0
Os Os47 1 0.75000000 0.75000000 0.90973000 1.0
Os Os48 1 0.50000000 0.50000000 0.57974700 1.0
Os Os49 1 0.25000000 0.75000000 0.75000000 1.0
Os Os50 1 0.25000000 0.75000000 0.90973000 1.0
Os Os51 1 0.75000000 0.75000000 0.75000000 1.0
Os Os52 1 0.50000000 0.00000000 0.92025300 1.0
Os Os53 1 0.25000000 0.25000000 0.59027000 1.0
Os Os54 1 0.75000000 0.25000000 0.59027000 1.0
Os Os55 1 0.25000000 0.25000000 0.90973000 1.0
Os Os56 1 0.00000000 0.00000000 0.57974700 1.0
Os Os57 1 0.75000000 0.25000000 0.75000000 1.0
Os Os58 1 0.75000000 0.25000000 0.90973000 1.0
Os Os59 1 0.25000000 0.25000000 0.75000000 1.0
Os Os60 1 0.50000000 0.50000000 0.42025300 1.0
Os Os61 1 0.25000000 0.75000000 0.09027000 1.0
Os Os62 1 0.75000000 0.75000000 0.09027000 1.0
Os Os63 1 0.25000000 0.75000000 0.40973000 1.0
Os Os64 1 0.00000000 0.50000000 0.07974700 1.0
Os Os65 1 0.75000000 0.75000000 0.25000000 1.0
Os Os66 1 0.75000000 0.75000000 0.40973000 1.0
Os Os67 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
0.9477244849633195,
0,
6.2297660719774415
],
[
6.962856224109279,
4.789644001066795,
5.504837623759479
],
[
6.197726399861069,
3.364825493273445,
7.953527141734222
],
[
1.7128543092115307,
1.424818507793349,
3.7810765540027003
],
[
4.349714545585156,
3.364825493273445,
4.60500314830143
],
[
5.2737204727081926,
3.0464147497265257,
1.6478531882203733
],
[
3.5608661634874426,
1.4248185077933484,
7.129600547435492
],
[
2.636860236364406,
1.7432292513402683,
0.8239265942097154
],
[
4.853157086264196,
4.789644001066795,
2.9938066781467847
],
[
1.7944888653120583,
2.394822000533397,
8.151228688968567
],
[
4.431349101594782,
2.3948220005333978,
8.975155282389716
],
[
3.479231607477815,
2.3948220005333956,
2.7594484133472044
],
[
5.694283859315551,
4.789644001066795,
9.564723613177923
],
[
5.273720472677661,
2.3948220005333973,
6.279265144579037
],
[
6.1160918437605405,
2.3948220005333973,
3.5833750067683563
],
[
2.6368602363949383,
2.394822000533397,
5.455338551157886
]
] |
[
[
5.273720472565449,
0,
1.6478531868423028
],
[
2.6368602365071485,
4.7896440010667956,
0.8239265955877859
],
[
0,
0,
9.262823913306834
]
] |
[
39,
39,
39,
5,
5,
5,
5,
5,
5,
76,
76,
76,
76,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.373192
| 0
| 0.02495
| 69
| 69
|
[
"B",
"Os",
"Y"
] |
mp-30844
|
mp-30844
|
ScSnPt2
|
# generated using pymatgen
data_ScSnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68462202
_cell_length_b 4.68462202
_cell_length_c 4.68462202
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSnPt2
_chemical_formula_sum 'Sc1 Sn1 Pt2'
_cell_volume 72.69569108
_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 0.50000000 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ScSnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62505600
_cell_length_b 6.62505600
_cell_length_c 6.62505600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSnPt2
_chemical_formula_sum 'Sc4 Sn4 Pt8'
_cell_volume 290.78276369
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.7046677842986475,
1.9124889311343682,
4.684622019999999
],
[
0,
0,
0
],
[
4.057001676447972,
2.868733396701553,
7.0269330299999995
],
[
1.3523338921493238,
0.9562444655671843,
2.34231101
]
] |
[
[
4.057001676447972,
0,
2.3423110100000004
],
[
1.3523338921493233,
3.8249778622687374,
2.34231101
],
[
0,
0,
4.684622019999999
]
] |
[
21,
50,
78,
78
] |
[
1,
1,
1
] | -0.890706
| 0
| 0.052317
| 225
| 225
|
[
"Sc",
"Sn",
"Pt"
] |
mp-1218741
|
mp-1218741
|
Sr2NbFeO6
|
# generated using pymatgen
data_Sr2NbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69011655
_cell_length_b 5.69011655
_cell_length_c 9.85557097
_cell_angle_alpha 73.22134512
_cell_angle_beta 73.22134512
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NbFeO6
_chemical_formula_sum 'Sr4 Nb2 Fe2 O12'
_cell_volume 260.54244518
_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 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
Sr Sr3 1 0.50000000 0.50000000 0.50000000 1
Nb Nb4 1 0.62500000 0.62500000 0.12500000 1
Nb Nb5 1 0.12500000 0.12500000 0.62500000 1
Fe Fe6 1 0.37500000 0.37500000 0.87500000 1
Fe Fe7 1 0.87500000 0.87500000 0.37500000 1
O O8 1 0.25113600 0.74962100 0.24962100 1
O O9 1 0.75113600 0.24962100 0.74962100 1
O O10 1 0.99886400 0.50037900 0.00037900 1
O O11 1 0.49886400 0.00037900 0.50037900 1
O O12 1 0.50037900 0.50037900 0.00037900 1
O O13 1 0.00037900 0.00037900 0.50037900 1
O O14 1 0.74962100 0.74962100 0.24962100 1
O O15 1 0.24962100 0.24962100 0.74962100 1
O O16 1 0.74962100 0.25113600 0.24962100 1
O O17 1 0.24962100 0.75113600 0.74962100 1
O O18 1 0.50037900 0.99886400 0.00037900 1
O O19 1 0.00037900 0.49886400 0.50037900 1
|
# generated using pymatgen
data_Sr2NbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04704000
_cell_length_b 8.04704000
_cell_length_c 8.04704000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NbFeO6
_chemical_formula_sum 'Sr8 Nb4 Fe4 O24'
_cell_volume 521.08488992
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr1 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr2 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr5 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr6 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr7 1 0.75000000 0.25000000 0.25000000 1.0
Nb Nb8 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb9 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb10 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb11 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe13 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe14 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.25075750 0.50000000 0.50000000 1.0
O O17 1 0.74924250 0.50000000 0.50000000 1.0
O O18 1 0.50000000 0.50000000 0.25075750 1.0
O O19 1 0.50000000 0.50000000 0.74924250 1.0
O O20 1 0.50000000 0.25075750 0.50000000 1.0
O O21 1 0.50000000 0.74924250 0.50000000 1.0
O O22 1 0.25075750 0.00000000 0.00000000 1.0
O O23 1 0.74924250 0.00000000 0.00000000 1.0
O O24 1 0.50000000 0.00000000 0.75075750 1.0
O O25 1 0.50000000 0.00000000 0.24924250 1.0
O O26 1 0.50000000 0.75075750 0.00000000 1.0
O O27 1 0.50000000 0.24924250 0.00000000 1.0
O O28 1 0.75075750 0.50000000 0.00000000 1.0
O O29 1 0.24924250 0.50000000 0.00000000 1.0
O O30 1 0.00000000 0.50000000 0.75075750 1.0
O O31 1 0.00000000 0.50000000 0.24924250 1.0
O O32 1 0.00000000 0.25075750 0.00000000 1.0
O O33 1 0.00000000 0.74924250 0.00000000 1.0
O O34 1 0.75075750 0.00000000 0.50000000 1.0
O O35 1 0.24924250 0.00000000 0.50000000 1.0
O O36 1 0.00000000 0.00000000 0.25075750 1.0
O O37 1 0.00000000 0.00000000 0.74924250 1.0
O O38 1 0.00000000 0.75075750 0.50000000 1.0
O O39 1 0.00000000 0.24924250 0.50000000 1.0
|
[
[
5.943132906884895,
3.639410773827641,
9.855570968760164
],
[
1.981044302294965,
1.2131369246092136,
3.2851903229200534
],
[
0,
0,
0
],
[
3.96208860458993,
2.4262738492184273,
6.570380645840109
],
[
2.9715664534424473,
1.8197053869138204,
9.855570969380082
],
[
6.933655058032378,
4.245979236132248,
6.57038064522019
],
[
4.952610755737413,
3.032842311523034,
3.285190322300136
],
[
0.990522151147482,
0.6065684623046068,
6.570380646460027
],
[
3.2184486517544197,
3.6338982796422163,
9.036765205200982
],
[
4.704231878454994,
1.2076244304237893,
4.108979720200984
],
[
2.7246842551304757,
0.005512494185423854,
10.67437673355918
],
[
6.686772859720406,
2.431786343403852,
7.389186409399289
],
[
3.959085341427651,
2.4244347336407195,
11.493185782310562
],
[
7.921173946017581,
4.850708582859147,
8.20799545815067
],
[
1.9840475654572443,
1.2149760401869207,
8.2179561564496
],
[
5.946136170047174,
3.641249889405348,
4.93276583228971
],
[
4.699729955278091,
1.2149760401869212,
9.036765205200982
],
[
3.2139467285775165,
3.6412498894053487,
4.108979720200984
],
[
1.2434029516068037,
2.4244347336407195,
10.67437673355918
],
[
5.205491556196734,
4.850708582859147,
7.389186409399289
]
] |
[
[
5.447871831290505,
0,
1.6425951608401086
],
[
2.4763053778893553,
4.8525476984368545,
1.6425951608401086
],
[
0,
0,
9.85557097
]
] |
[
38,
38,
38,
38,
41,
41,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.924546
| 1.8391
| 0
| 225
| 225
|
[
"Fe",
"Nb",
"O",
"Sr"
] |
mp-989607
|
mp-989607
|
LaOsN3
|
# generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57403800
_cell_length_b 5.57876600
_cell_length_c 7.92000500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaOsN3
_chemical_formula_sum 'La4 Os4 N12'
_cell_volume 246.28248460
_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 0.51676300 0.49954500 0.75000000 1
La La1 1 0.01676300 0.00045500 0.75000000 1
La La2 1 0.98323700 0.99954500 0.25000000 1
La La3 1 0.48323700 0.50045500 0.25000000 1
Os Os4 1 0.00000000 0.50000000 0.50000000 1
Os Os5 1 0.50000000 0.00000000 0.00000000 1
Os Os6 1 0.50000000 0.00000000 0.50000000 1
Os Os7 1 0.00000000 0.50000000 0.00000000 1
N N8 1 0.22250900 0.77777300 0.02198800 1
N N9 1 0.77749100 0.22222700 0.52198800 1
N N10 1 0.77749100 0.22222700 0.97801200 1
N N11 1 0.49644000 0.95632200 0.75000000 1
N N12 1 0.99644000 0.54367800 0.75000000 1
N N13 1 0.50356000 0.04367800 0.25000000 1
N N14 1 0.22250900 0.77777300 0.47801200 1
N N15 1 0.72250900 0.72222700 0.47801200 1
N N16 1 0.72250900 0.72222700 0.02198800 1
N N17 1 0.27749100 0.27777300 0.52198800 1
N N18 1 0.00356000 0.45632200 0.25000000 1
N N19 1 0.27749100 0.27777300 0.97801200 1
|
# generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57403800
_cell_length_b 5.57876600
_cell_length_c 7.92000500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaOsN3
_chemical_formula_sum 'La4 Os4 N12'
_cell_volume 246.28248460
_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 0.51676300 0.49954500 0.25000000 1.0
La La1 1 0.01676300 0.00045500 0.25000000 1.0
La La2 1 0.98323700 0.99954500 0.75000000 1.0
La La3 1 0.48323700 0.50045500 0.75000000 1.0
Os Os4 1 0.00000000 0.50000000 0.50000000 1.0
Os Os5 1 0.50000000 0.00000000 0.00000000 1.0
Os Os6 1 0.50000000 0.00000000 0.50000000 1.0
Os Os7 1 0.00000000 0.50000000 0.00000000 1.0
N N8 1 0.22250900 0.77777300 0.97801200 1.0
N N9 1 0.77749100 0.22222700 0.47801200 1.0
N N10 1 0.77749100 0.22222700 0.02198800 1.0
N N11 1 0.49644000 0.95632200 0.25000000 1.0
N N12 1 0.99644000 0.54367800 0.25000000 1.0
N N13 1 0.50356000 0.04367800 0.75000000 1.0
N N14 1 0.22250900 0.77777300 0.52198800 1.0
N N15 1 0.72250900 0.72222700 0.52198800 1.0
N N16 1 0.72250900 0.72222700 0.97801200 1.0
N N17 1 0.27749100 0.27777300 0.47801200 1.0
N N18 1 0.00356000 0.45632200 0.75000000 1.0
N N19 1 0.27749100 0.27777300 0.02198800 1.0
|
[
[
2.880456598994,
2.78684466147,
5.94000375
],
[
0.093437598994,
0.00253833853,
5.94000375
],
[
5.480600401006,
5.57622766147,
1.9800012500000006
],
[
2.693581401006,
2.79192133853,
1.9800012500000004
],
[
-1.7080044812730207e-16,
2.789383,
3.9600025
],
[
2.787019,
0,
1.7065569487564286e-16
],
[
2.787019,
0,
3.9600025
],
[
-1.7080044812730207e-16,
2.789383,
1.7080044812730207e-16
],
[
1.2402736213419998,
4.339013568118,
0.17414506994000034
],
[
4.3337643786580005,
1.2397524318820001,
4.1341475699400005
],
[
4.3337643786580005,
1.2397524318820001,
7.74585993006
],
[
2.7671754247199996,
5.335096658652,
5.940003750000001
],
[
5.5541944247199995,
3.0330523413479997,
5.940003750000001
],
[
2.80686257528,
0.243669341348,
1.9800012500000002
],
[
1.2402736213419998,
4.339013568118,
3.78585743006
],
[
4.027292621341999,
4.029135431882,
3.7858574300600005
],
[
4.027292621341999,
4.029135431882,
0.17414506994000048
],
[
1.5467453786579999,
1.5496305681179998,
4.1341475699400005
],
[
0.01984357527999984,
2.545713658652,
1.9800012500000002
],
[
1.5467453786579999,
1.5496305681179998,
7.74585993006
]
] |
[
[
5.574038,
0,
3.4131138975128573e-16
],
[
-3.4160089625460414e-16,
5.578766,
3.4160089625460414e-16
],
[
0,
0,
7.920005
]
] |
[
57,
57,
57,
57,
76,
76,
76,
76,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.576093
| 0
| 0.03734
| 62
| 62
|
[
"La",
"N",
"Os"
] |
mp-13532
|
mp-13532
|
La2ZnNi2
|
# generated using pymatgen
data_La2ZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51963702
_cell_length_b 5.51963702
_cell_length_c 5.51963702
_cell_angle_alpha 133.14514245
_cell_angle_beta 119.82436062
_cell_angle_gamma 79.56081868
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2ZnNi2
_chemical_formula_sum 'La2 Zn1 Ni2'
_cell_volume 103.03625410
_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 0.69915000 0.19915000 0.50000000 1
La La1 1 0.30085000 0.80085000 0.50000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.74223400 0.50000000 0.24223400 1
Ni Ni4 1 0.25776600 0.50000000 0.75776600 1
|
# generated using pymatgen
data_La2ZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38907400
_cell_length_b 5.53428400
_cell_length_c 8.48370800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2ZnNi2
_chemical_formula_sum 'La4 Zn2 Ni4'
_cell_volume 206.07250802
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.30085000 1.0
La La1 1 0.50000000 0.00000000 0.69915000 1.0
La La2 1 0.00000000 0.50000000 0.80085000 1.0
La La3 1 0.00000000 0.50000000 0.19915000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.75776600 0.50000000 1.0
Ni Ni7 1 0.00000000 0.24223400 0.50000000 1.0
Ni Ni8 1 0.50000000 0.25776600 0.00000000 1.0
Ni Ni9 1 0.50000000 0.74223400 0.00000000 1.0
|
[
[
1.163711540678194,
1.394505081972717,
2.833986446024049
],
[
4.065750593310461,
3.2407120759887835,
7.17584229006819
],
[
0,
0,
0
],
[
2.905945774297178,
3.440415772022396,
4.332839787474304
],
[
2.3235163596914767,
1.1948013859391042,
5.676988948617935
]
] |
[
[
4.027258036699049,
0,
1.7450396187738564
],
[
1.2022040972896058,
4.6352171579615,
2.7451520977085906
],
[
0,
0,
5.5196370196097915
]
] |
[
57,
57,
30,
28,
28
] |
[
1,
1,
1
] | -0.359044
| 0
| 0.006834
| 71
| 71
|
[
"La",
"Ni",
"Zn"
] |
mp-755481
|
mp-755481
|
Ca(ClO3)2
|
# generated using pymatgen
data_Ca(ClO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85535596
_cell_length_b 6.85535596
_cell_length_c 7.88822518
_cell_angle_alpha 58.24215209
_cell_angle_beta 58.24215209
_cell_angle_gamma 67.07537732
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(ClO3)2
_chemical_formula_sum 'Ca2 Cl4 O12'
_cell_volume 264.75317348
_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 0.83701500 0.16298500 0.25000000 1
Ca Ca1 1 0.16298500 0.83701500 0.75000000 1
Cl Cl2 1 0.70050400 0.69424400 0.81156700 1
Cl Cl3 1 0.69424400 0.70050400 0.31156700 1
Cl Cl4 1 0.30575600 0.29949600 0.68843300 1
Cl Cl5 1 0.29949600 0.30575600 0.18843300 1
O O6 1 0.81303100 0.91294600 0.65126100 1
O O7 1 0.44422500 0.76946900 0.90769100 1
O O8 1 0.78415100 0.59217100 0.99068400 1
O O9 1 0.91294600 0.81303100 0.15126100 1
O O10 1 0.76946900 0.44422500 0.40769100 1
O O11 1 0.59217100 0.78415100 0.49068400 1
O O12 1 0.40782900 0.21584900 0.50931600 1
O O13 1 0.23053100 0.55577500 0.59230900 1
O O14 1 0.08705400 0.18696900 0.84873900 1
O O15 1 0.21584900 0.40782900 0.00931600 1
O O16 1 0.55577500 0.23053100 0.09230900 1
O O17 1 0.18696900 0.08705400 0.34873900 1
|
# generated using pymatgen
data_Ca(ClO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.42818801
_cell_length_b 7.57496800
_cell_length_c 7.88822518
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.15740891
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(ClO3)2
_chemical_formula_sum 'Ca4 Cl8 O24'
_cell_volume 529.50634760
_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 0.50000000 0.66298500 0.25000000 1.0
Ca Ca1 1 0.00000000 0.83701500 0.75000000 1.0
Ca Ca2 1 0.00000000 0.16298500 0.25000000 1.0
Ca Ca3 1 0.50000000 0.33701500 0.75000000 1.0
Cl Cl4 1 0.80262600 0.49687000 0.81156700 1.0
Cl Cl5 1 0.80262600 0.50313000 0.31156700 1.0
Cl Cl6 1 0.69737400 0.99687000 0.68843300 1.0
Cl Cl7 1 0.69737400 0.00313000 0.18843300 1.0
Cl Cl8 1 0.30262600 0.99687000 0.81156700 1.0
Cl Cl9 1 0.30262600 0.00313000 0.31156700 1.0
Cl Cl10 1 0.19737400 0.49687000 0.68843300 1.0
Cl Cl11 1 0.19737400 0.50313000 0.18843300 1.0
O O12 1 0.63701150 0.54995750 0.65126100 1.0
O O13 1 0.89315300 0.66262200 0.90769100 1.0
O O14 1 0.81183900 0.40401000 0.99068400 1.0
O O15 1 0.13701150 0.95004250 0.15126100 1.0
O O16 1 0.39315300 0.83737800 0.40769100 1.0
O O17 1 0.81183900 0.59599000 0.49068400 1.0
O O18 1 0.68816100 0.90401000 0.50931600 1.0
O O19 1 0.10684700 0.66262200 0.59230900 1.0
O O20 1 0.36298850 0.54995750 0.84873900 1.0
O O21 1 0.68816100 0.09599000 0.00931600 1.0
O O22 1 0.60684700 0.83737800 0.09230900 1.0
O O23 1 0.86298850 0.95004250 0.34873900 1.0
O O24 1 0.13701150 0.04995750 0.65126100 1.0
O O25 1 0.39315300 0.16262200 0.90769100 1.0
O O26 1 0.31183900 0.90401000 0.99068400 1.0
O O27 1 0.63701150 0.45004250 0.15126100 1.0
O O28 1 0.89315300 0.33737800 0.40769100 1.0
O O29 1 0.31183900 0.09599000 0.49068400 1.0
O O30 1 0.18816100 0.40401000 0.50931600 1.0
O O31 1 0.60684700 0.16262200 0.59230900 1.0
O O32 1 0.86298850 0.04995750 0.84873900 1.0
O O33 1 0.18816100 0.59599000 0.00931600 1.0
O O34 1 0.10684700 0.33737800 0.09230900 1.0
O O35 1 0.36298850 0.45004250 0.34873900 1.0
|
[
[
2.0643562227688212,
0.9384636735040075,
0.5205552036968453
],
[
0.8487393084670933,
4.819512051280526,
2.7436881217767
],
[
2.184265157991937,
1.7244906976700687,
4.151945136928601
],
[
-0.9766295592031975,
1.76053562570722,
1.7927677246614777
],
[
3.8897250904391116,
3.9974400990773145,
1.4714756008120669
],
[
0.7288303732439781,
4.033485027114465,
-0.887701811455055
],
[
2.94323636878696,
1.0765629632872398,
3.001054891555722
],
[
2.390823227751363,
3.2001389584421243,
4.047995515033391
],
[
2.962308837182057,
1.2428533022190167,
5.367265125369589
],
[
5.831305124004193,
0.5012548187453932,
-1.4997833466424548
],
[
4.622487080010739,
1.3273919018103035,
0.44111242881163304
],
[
0.34243422204805746,
2.3482694818631518,
2.2712746494264184
],
[
2.5706613091878587,
3.409706242921382,
0.9929686760471275
],
[
-1.7093915487748252,
4.4305838229742305,
2.8231308966619113
],
[
-2.9182095927682776,
5.256720906039141,
4.764026672116
],
[
-0.04921330594614078,
4.5151224225655175,
-2.1030217998960437
],
[
0.5222723034845523,
2.5578367663424095,
-0.7837521895598472
],
[
-0.03014083755104319,
4.6814127614972945,
0.2631884339178224
]
] |
[
[
6.358261390441342,
0,
-2.5628923951524882
],
[
-3.4451658592054266,
5.757975724784534,
-1.4044404913220376
],
[
0,
0,
7.231576211948071
]
] |
[
20,
20,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.16861
| 4.8755
| 0.028204
| 15
| 15
|
[
"Ca",
"Cl",
"O"
] |
mp-757621
|
mp-757621
|
Mn6OF11
|
# generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93216541
_cell_length_b 5.93216541
_cell_length_c 7.78554448
_cell_angle_alpha 72.81080350
_cell_angle_beta 72.81080350
_cell_angle_gamma 70.72726947
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6OF11
_chemical_formula_sum 'Mn6 O1 F11'
_cell_volume 241.04403603
_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 0.66783200 0.64702100 0.84233600 1
Mn Mn1 1 0.33777600 0.32760600 0.66813400 1
Mn Mn2 1 0.67239400 0.66222400 0.33186600 1
Mn Mn3 1 0.35297900 0.33216800 0.15766400 1
Mn Mn4 1 0.00154400 0.99845600 0.50000000 1
Mn Mn5 1 0.97407100 0.02592900 0.00000000 1
O O6 1 0.69936600 0.30063400 0.00000000 1
F F7 1 0.63744400 0.01282600 0.67253200 1
F F8 1 0.98717400 0.36255600 0.32746800 1
F F9 1 0.89881600 0.90334200 0.29287700 1
F F10 1 0.56737700 0.56298000 0.62940800 1
F F11 1 0.22282500 0.23162600 0.96668300 1
F F12 1 0.09665800 0.10118400 0.70712300 1
F F13 1 0.76837400 0.77717500 0.03331700 1
F F14 1 0.43702000 0.43262300 0.37059200 1
F F15 1 0.36532500 0.96912900 0.33431800 1
F F16 1 0.03087100 0.63467500 0.66568200 1
F F17 1 0.28215500 0.71784500 0.00000000 1
|
# generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67530599
_cell_length_b 6.86664400
_cell_length_c 7.78554448
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.24709055
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6OF11
_chemical_formula_sum 'Mn12 O2 F22'
_cell_volume 482.08807141
_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 0.84257350 0.48959450 0.84233600 1.0
Mn Mn1 1 0.16730900 0.49491500 0.66813400 1.0
Mn Mn2 1 0.83269100 0.49491500 0.33186600 1.0
Mn Mn3 1 0.15742650 0.48959450 0.15766400 1.0
Mn Mn4 1 0.00000000 0.99845600 0.50000000 1.0
Mn Mn5 1 0.00000000 0.02592900 0.00000000 1.0
Mn Mn6 1 0.34257350 0.98959450 0.84233600 1.0
Mn Mn7 1 0.66730900 0.99491500 0.66813400 1.0
Mn Mn8 1 0.33269100 0.99491500 0.33186600 1.0
Mn Mn9 1 0.65742650 0.98959450 0.15766400 1.0
Mn Mn10 1 0.50000000 0.49845600 0.50000000 1.0
Mn Mn11 1 0.50000000 0.52592900 0.00000000 1.0
O O12 1 0.00000000 0.30063400 0.00000000 1.0
O O13 1 0.50000000 0.80063400 0.00000000 1.0
F F14 1 0.17486500 0.18769100 0.67253200 1.0
F F15 1 0.82513500 0.18769100 0.32746800 1.0
F F16 1 0.59892100 0.50226300 0.29287700 1.0
F F17 1 0.93482150 0.49780150 0.62940800 1.0
F F18 1 0.27277450 0.50440050 0.96668300 1.0
F F19 1 0.40107900 0.50226300 0.70712300 1.0
F F20 1 0.72722550 0.50440050 0.03331700 1.0
F F21 1 0.06517850 0.49780150 0.37059200 1.0
F F22 1 0.83277300 0.80190200 0.33431800 1.0
F F23 1 0.16722700 0.80190200 0.66568200 1.0
F F24 1 0.00000000 0.71784500 0.00000000 1.0
F F25 1 0.67486500 0.68769100 0.67253200 1.0
F F26 1 0.32513500 0.68769100 0.32746800 1.0
F F27 1 0.09892100 0.00226300 0.29287700 1.0
F F28 1 0.43482150 0.99780150 0.62940800 1.0
F F29 1 0.77277450 0.00440050 0.96668300 1.0
F F30 1 0.90107900 0.00226300 0.70712300 1.0
F F31 1 0.22722550 0.00440050 0.03331700 1.0
F F32 1 0.56517850 0.99780150 0.37059200 1.0
F F33 1 0.33277300 0.30190200 0.33431800 1.0
F F34 1 0.66722700 0.30190200 0.66568200 1.0
F F35 1 0.50000000 0.21784500 0.00000000 1.0
|
[
[
2.5010550403067024,
1.8146658147382446,
2.428645342201515
],
[
4.808712919701084,
3.6177935698177413,
4.923503691737986
],
[
2.408020631700565,
1.7897431688276337,
6.368281806048836
],
[
4.759944786087944,
3.5347381148026127,
8.86314015558531
],
[
1.513649702470085,
5.454661408444791,
5.645892748893411
],
[
5.559335974447683,
0.1416526273161404,
1.7531205088934114
],
[
4.4165705321066415,
1.6423925319356998,
9.538664988893412
],
[
6.14096649862732,
1.9806783890327755,
4.915756024245344
],
[
3.6318542754880343,
0.07006967480260813,
6.376029473541479
],
[
0.7002874366641373,
0.5527779491054968,
5.85217843705153
],
[
3.128740647313501,
2.3634611665467595,
4.409849478647753
],
[
5.525907984851032,
4.245781967465847,
2.9689246348398624
],
[
6.455311148353049,
4.935044454665337,
5.439607060735293
],
[
1.6119067146671355,
1.2653951735403788,
8.32286086294696
],
[
4.063977378711345,
3.0756140277851487,
6.88193601913907
],
[
1.1315512369790897,
3.467290726286084,
6.3494791627473335
],
[
3.5310669190133073,
5.294445179461781,
4.942306335039489
],
[
2.6809839466256773,
3.9216564563135994,
9.538664988893412
]
] |
[
[
5.6671999199691,
0,
1.7531205088934114
],
[
1.5072267038243576,
5.463096429331679,
1.7531205088934114
],
[
0,
0,
7.78554448
]
] |
[
25,
25,
25,
25,
25,
25,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.838631
| 0
| 0.032819
| 5
| 5
|
[
"F",
"Mn",
"O"
] |
mp-8365
|
mp-8365
|
MnB
|
# generated using pymatgen
data_MnB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98341900
_cell_length_b 4.12349700
_cell_length_c 5.46198700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnB
_chemical_formula_sum 'Mn4 B4'
_cell_volume 67.19401567
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.25000000 0.37700100 0.67474900 1
Mn Mn1 1 0.75000000 0.62299900 0.32525100 1
Mn Mn2 1 0.75000000 0.87700100 0.82525100 1
Mn Mn3 1 0.25000000 0.12299900 0.17474900 1
B B4 1 0.25000000 0.88514700 0.53329700 1
B B5 1 0.75000000 0.11485300 0.46670300 1
B B6 1 0.75000000 0.38514700 0.96670300 1
B B7 1 0.25000000 0.61485300 0.03329700 1
|
# generated using pymatgen
data_MnB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98341900
_cell_length_b 4.12349700
_cell_length_c 5.46198700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnB
_chemical_formula_sum 'Mn4 B4'
_cell_volume 67.19401567
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.25000000 0.37700100 0.67474900 1.0
Mn Mn1 1 0.75000000 0.62299900 0.32525100 1.0
Mn Mn2 1 0.75000000 0.87700100 0.82525100 1.0
Mn Mn3 1 0.25000000 0.12299900 0.17474900 1.0
B B4 1 0.25000000 0.88514700 0.53329700 1.0
B B5 1 0.75000000 0.11485300 0.46670300 1.0
B B6 1 0.75000000 0.38514700 0.96670300 1.0
B B7 1 0.25000000 0.61485300 0.03329700 1.0
|
[
[
0.7458547499999999,
1.554562492497,
3.685470266263
],
[
2.23756425,
2.568934507503,
1.7765167337370003
],
[
2.23756425,
3.6163109924970005,
4.507510233736999
],
[
0.74585475,
0.507186007503,
0.9544767662629999
],
[
0.7458547499999998,
3.6499009990590006,
2.9128612811390004
],
[
2.23756425,
0.473596000941,
2.5491257188609997
],
[
2.23756425,
1.5881524990590001,
5.2801192188609996
],
[
0.7458547499999999,
2.535344500941,
0.18186778113900018
]
] |
[
[
2.983419,
0,
1.8268172644326986e-16
],
[
-2.524913701171857e-16,
4.123497,
2.524913701171857e-16
],
[
0,
0,
5.461987
]
] |
[
25,
25,
25,
25,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.500436
| 0
| 0
| 62
| 62
|
[
"B",
"Mn"
] |
mp-468
|
mp-468
|
AlF3
|
# generated using pymatgen
data_AlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11222569
_cell_length_b 5.11222569
_cell_length_c 5.11222598
_cell_angle_alpha 58.99567389
_cell_angle_beta 58.99567389
_cell_angle_gamma 58.99566378
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlF3
_chemical_formula_sum 'Al2 F6'
_cell_volume 92.31020935
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.75000000 0.18577800 0.31422200 1
F F3 1 0.31422200 0.75000000 0.18577800 1
F F4 1 0.81422200 0.68577800 0.25000000 1
F F5 1 0.68577800 0.25000000 0.81422200 1
F F6 1 0.25000000 0.81422200 0.68577800 1
F F7 1 0.18577800 0.31422200 0.75000000 1
|
# generated using pymatgen
data_AlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03442447
_cell_length_b 5.03442447
_cell_length_c 12.61655177
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlF3
_chemical_formula_sum 'Al6 F18'
_cell_volume 276.93061161
_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
Al Al0 1 0.00000000 0.00000000 0.50000000 1.0
Al Al1 1 0.66666667 0.33333333 0.33333333 1.0
Al Al2 1 0.66666667 0.33333333 0.83333333 1.0
Al Al3 1 0.33333333 0.66666667 0.66666667 1.0
Al Al4 1 0.33333333 0.66666667 0.16666667 1.0
Al Al5 1 0.00000000 0.00000000 0.00000000 1.0
F F6 1 0.00000000 0.43577800 0.25000000 1.0
F F7 1 0.56422200 0.56422200 0.25000000 1.0
F F8 1 0.89755533 0.66666667 0.41666667 1.0
F F9 1 0.76911133 0.10244467 0.41666667 1.0
F F10 1 0.33333333 0.23088867 0.41666667 1.0
F F11 1 0.43577800 0.00000000 0.25000000 1.0
F F12 1 0.66666667 0.76911133 0.58333333 1.0
F F13 1 0.23088867 0.89755533 0.58333333 1.0
F F14 1 0.56422200 0.00000000 0.75000000 1.0
F F15 1 0.43577800 0.43577800 0.75000000 1.0
F F16 1 0.00000000 0.56422200 0.75000000 1.0
F F17 1 0.10244467 0.33333333 0.58333333 1.0
F F18 1 0.33333333 0.10244467 0.91666667 1.0
F F19 1 0.89755533 0.23088867 0.91666667 1.0
F F20 1 0.23088867 0.33333333 0.08333333 1.0
F F21 1 0.10244467 0.76911133 0.08333333 1.0
F F22 1 0.66666667 0.89755533 0.08333333 1.0
F F23 1 0.76911133 0.66666667 0.91666667 1.0
|
[
[
0,
0,
0
],
[
2.9357826506508182,
2.0604106650470326,
5.0350172348426625
],
[
1.9313469010030486,
3.090615997570549,
6.153873541430377
],
[
3.7544817963026422,
1.2948527199848179,
6.472273918254948
],
[
4.217937371980281,
3.35526338503185,
4.996412862263994
],
[
2.1170835049989947,
2.825968610109248,
3.597760551430377
],
[
3.940218400298588,
1.030205332523516,
3.9161609282549477
],
[
1.653627929321355,
0.7655579450622153,
5.073621607421331
]
] |
[
[
4.381833879170218,
0,
2.4789042448426626
],
[
1.4897314221314186,
4.120821330094065,
2.4789042448426626
],
[
0,
0,
5.11222598
]
] |
[
13,
13,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.87037
| 7.7239
| 0
| 167
| 167
|
[
"Al",
"F"
] |
mp-7015
|
mp-7015
|
CsCeS2
|
# generated using pymatgen
data_CsCeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43639255
_cell_length_b 8.43639255
_cell_length_c 8.43639264
_cell_angle_alpha 29.38267178
_cell_angle_beta 29.38267178
_cell_angle_gamma 29.38267687
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCeS2
_chemical_formula_sum 'Cs1 Ce1 S2'
_cell_volume 127.91749859
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.77169800 0.77169800 0.77169800 1
S S3 1 0.22830200 0.22830200 0.22830200 1
|
# generated using pymatgen
data_CsCeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27913565
_cell_length_b 4.27913565
_cell_length_c 24.19961725
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCeS2
_chemical_formula_sum 'Cs3 Ce3 S6'
_cell_volume 383.75251682
_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
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.33333333 1.0
Cs Cs2 1 0.33333333 0.66666667 0.66666667 1.0
Ce Ce3 1 0.33333333 0.66666667 0.16666667 1.0
Ce Ce4 1 1.00000000 1.00000000 0.50000000 1.0
Ce Ce5 1 0.66666667 0.33333333 0.83333333 1.0
S S6 1 0.66666667 0.33333333 0.10503133 1.0
S S7 1 0.00000000 0.00000000 0.22830200 1.0
S S8 1 0.33333333 0.66666667 0.43836467 1.0
S S9 1 0.66666667 0.33333333 0.56163533 1.0
S S10 1 0.00000000 0.00000000 0.77169800 1.0
S S11 1 0.33333333 0.66666667 0.89496867 1.0
|
[
[
0,
0,
0
],
[
3.033292003082681,
1.8315687689798374,
5.3034350711865414
],
[
4.681570744389798,
2.8268359117684048,
7.453089085118145
],
[
1.3850132617755644,
0.8363016261912696,
3.1537810572549394
]
] |
[
[
4.1392337166048385,
0,
1.0852387511865416
],
[
1.9273502895605241,
3.663137537959675,
1.0852387511865416
],
[
0,
0,
8.43639264
]
] |
[
55,
58,
16,
16
] |
[
1,
1,
1
] | -2.009216
| 0.031
| 0
| 166
| 166
|
[
"Ce",
"Cs",
"S"
] |
mp-865913
|
mp-865913
|
Li2AcSn
|
# generated using pymatgen
data_Li2AcSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11790312
_cell_length_b 5.11790312
_cell_length_c 5.11790312
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AcSn
_chemical_formula_sum 'Li2 Ac1 Sn1'
_cell_volume 94.78970755
_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 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Ac Ac2 1 0.50000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2AcSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23780800
_cell_length_b 7.23780800
_cell_length_c 7.23780800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AcSn
_chemical_formula_sum 'Li8 Ac4 Sn4'
_cell_volume 379.15883072
_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 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Ac Ac8 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac9 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac10 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac11 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn12 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.432234116027639,
3.1340627992495067,
7.676854680000002
],
[
1.477411372009213,
1.0446875997498355,
2.558951560000001
],
[
2.954822744018426,
2.0893751994996705,
5.117903120000001
],
[
0,
0,
0
]
] |
[
[
4.432234116027639,
0,
2.55895156
],
[
1.477411372009213,
4.178750398999342,
2.5589515600000006
],
[
0,
0,
5.117903120000001
]
] |
[
3,
3,
89,
50
] |
[
1,
1,
1
] | -0.40551
| 0
| 0
| 225
| 225
|
[
"Ac",
"Li",
"Sn"
] |
mp-974616
|
mp-974616
|
Pt3Rh
|
# generated using pymatgen
data_Pt3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83974116
_cell_length_b 4.83974116
_cell_length_c 4.83974116
_cell_angle_alpha 131.91482141
_cell_angle_beta 131.91482141
_cell_angle_gamma 70.36359051
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt3Rh
_chemical_formula_sum 'Pt3 Rh1'
_cell_volume 61.51741323
_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
Pt Pt0 1 0.75000000 0.25000000 0.50000000 1
Pt Pt1 1 0.25000000 0.75000000 0.50000000 1
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pt3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94357200
_cell_length_b 3.94357200
_cell_length_c 7.91131201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt3Rh
_chemical_formula_sum 'Pt6 Rh2'
_cell_volume 123.03482683
_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
Pt Pt0 1 0.50000000 0.00000000 0.75000000 1.0
Pt Pt1 1 0.00000000 0.50000000 0.75000000 1.0
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt3 1 0.00000000 0.50000000 0.25000000 1.0
Pt Pt4 1 0.50000000 0.00000000 0.25000000 1.0
Pt Pt5 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh6 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.5218871884936602,
0.8823479393241414,
0.8131978642050663
],
[
0.3627835474635337,
2.6470438179724245,
0.8131978639119879
],
[
1.4423353679785975,
1.7646958786482827,
-1.6066727159414735
],
[
0,
0,
0
]
] |
[
[
3.6014390090087236,
0,
-1.606672715648395
],
[
-0.7167682730515296,
3.529391757296566,
-1.6066727162345518
],
[
0,
0,
4.839741160000001
]
] |
[
78,
78,
78,
45
] |
[
1,
1,
1
] | -0.003624
| 0
| 0
| 139
| 139
|
[
"Pt",
"Rh"
] |
mp-867204
|
mp-867204
|
LiCd2Ag
|
# generated using pymatgen
data_LiCd2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75426638
_cell_length_b 4.75426638
_cell_length_c 4.75426638
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCd2Ag
_chemical_formula_sum 'Li1 Cd2 Ag1'
_cell_volume 75.98634196
_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
Cd Cd1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiCd2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72354799
_cell_length_b 6.72354799
_cell_length_c 6.72354799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCd2Ag
_chemical_formula_sum 'Li4 Cd8 Ag4'
_cell_volume 303.94536698
_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
Cd Cd4 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd5 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd6 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd7 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd9 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd10 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd11 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.3724384871460937,
0.9704605610224096,
2.3771331900000003
],
[
4.117315461438281,
2.9113816830672277,
7.13139957
],
[
2.7448769742921875,
1.9409211220448184,
4.754266380000001
]
] |
[
[
4.117315461438281,
0,
2.3771331900000003
],
[
1.3724384871460937,
3.8818422440896367,
2.3771331900000003
],
[
0,
0,
4.75426638
]
] |
[
3,
48,
48,
47
] |
[
1,
1,
1
] | -0.205664
| 0
| 0
| 225
| 225
|
[
"Ag",
"Cd",
"Li"
] |
mp-1080552
|
mp-1080552
|
SrHg3
|
# generated using pymatgen
data_SrHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98940227
_cell_length_b 6.98940227
_cell_length_c 5.37060400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000255
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHg3
_chemical_formula_sum 'Sr2 Hg6'
_cell_volume 227.21333948
_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 0.33333300 0.66666700 0.25000000 1
Sr Sr1 1 0.66666700 0.33333300 0.75000000 1
Hg Hg2 1 0.84265400 0.15734600 0.25000000 1
Hg Hg3 1 0.84265400 0.68530700 0.25000000 1
Hg Hg4 1 0.31469300 0.15734600 0.25000000 1
Hg Hg5 1 0.15734600 0.84265400 0.75000000 1
Hg Hg6 1 0.15734600 0.31469300 0.75000000 1
Hg Hg7 1 0.68530700 0.84265400 0.75000000 1
|
# generated using pymatgen
data_SrHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98940227
_cell_length_b 6.98940227
_cell_length_c 5.37060400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHg3
_chemical_formula_sum 'Sr2 Hg6'
_cell_volume 227.21334537
_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 0.33333333 0.66666667 0.25000000 1.0
Sr Sr1 1 0.66666667 0.33333333 0.75000000 1.0
Hg Hg2 1 0.84265400 0.15734600 0.25000000 1.0
Hg Hg3 1 0.84265400 0.68530800 0.25000000 1.0
Hg Hg4 1 0.31469200 0.15734600 0.25000000 1.0
Hg Hg5 1 0.15734600 0.84265400 0.75000000 1.0
Hg Hg6 1 0.15734600 0.31469200 0.75000000 1.0
Hg Hg7 1 0.68530800 0.84265400 0.75000000 1.0
|
[
[
4.027953000000002,
4.035333178369208,
1.7959612184482717e-7
],
[
1.3426510000000007,
2.0176665891846035,
3.494701224798061
],
[
4.027953,
0.9524153014255219,
1.6496317767512274
],
[
4.027953,
0.9524153014255219,
5.339763588622697
],
[
4.027953000000002,
4.148163111702999,
3.494697824916585
],
[
1.342651000000002,
5.100584466128289,
1.8450696276429561
],
[
1.342651000000002,
5.100584466128289,
-1.8450621842285142
],
[
1.342651,
1.9048366558508123,
0.000003579477598717616
]
] |
[
[
5.370604,
0,
3.288546499043986e-16
],
[
2.3174325444668624e-15,
6.052999767553811,
-3.494700865605817
],
[
0,
0,
6.98940227
]
] |
[
38,
38,
80,
80,
80,
80,
80,
80
] |
[
1,
1,
1
] | -0.425724
| 0
| 0
| 194
| 194
|
[
"Hg",
"Sr"
] |
mp-504835
|
mp-504835
|
NbNiAs2
|
# generated using pymatgen
data_NbNiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53981800
_cell_length_b 5.64043300
_cell_length_c 12.59804000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbNiAs2
_chemical_formula_sum 'Nb4 Ni4 As8'
_cell_volume 251.53380532
_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 0.75000000 0.49047900 0.32836200 1
Nb Nb1 1 0.25000000 0.50952100 0.67163800 1
Nb Nb2 1 0.75000000 0.99047900 0.17163800 1
Nb Nb3 1 0.25000000 0.00952100 0.82836200 1
Ni Ni4 1 0.75000000 0.47914600 0.08742400 1
Ni Ni5 1 0.25000000 0.52085400 0.91257600 1
Ni Ni6 1 0.75000000 0.97914600 0.41257600 1
Ni Ni7 1 0.25000000 0.02085400 0.58742400 1
As As8 1 0.75000000 0.35446300 0.80981500 1
As As9 1 0.25000000 0.64553700 0.19018500 1
As As10 1 0.75000000 0.85446300 0.69018500 1
As As11 1 0.25000000 0.14553700 0.30981500 1
As As12 1 0.75000000 0.30390400 0.53701400 1
As As13 1 0.25000000 0.69609600 0.46298600 1
As As14 1 0.75000000 0.80390400 0.96298600 1
As As15 1 0.25000000 0.19609600 0.03701400 1
|
# generated using pymatgen
data_NbNiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53981800
_cell_length_b 5.64043300
_cell_length_c 12.59804000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbNiAs2
_chemical_formula_sum 'Nb4 Ni4 As8'
_cell_volume 251.53380532
_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 0.75000000 0.99047900 0.82836200 1.0
Nb Nb1 1 0.25000000 0.00952100 0.17163800 1.0
Nb Nb2 1 0.75000000 0.49047900 0.67163800 1.0
Nb Nb3 1 0.25000000 0.50952100 0.32836200 1.0
Ni Ni4 1 0.75000000 0.97914600 0.58742400 1.0
Ni Ni5 1 0.25000000 0.02085400 0.41257600 1.0
Ni Ni6 1 0.75000000 0.47914600 0.91257600 1.0
Ni Ni7 1 0.25000000 0.52085400 0.08742400 1.0
As As8 1 0.75000000 0.85446300 0.30981500 1.0
As As9 1 0.25000000 0.14553700 0.69018500 1.0
As As10 1 0.75000000 0.35446300 0.19018500 1.0
As As11 1 0.25000000 0.64553700 0.80981500 1.0
As As12 1 0.75000000 0.80390400 0.03701400 1.0
As As13 1 0.25000000 0.19609600 0.96298600 1.0
As As14 1 0.75000000 0.30390400 0.46298600 1.0
As As15 1 0.25000000 0.69609600 0.53701400 1.0
|
[
[
2.6548635,
2.766513937407,
4.13671761048
],
[
0.8849544999999998,
2.873919062593,
8.46132238952
],
[
2.6548634999999994,
5.586730437407,
2.1623023895200006
],
[
0.8849545,
0.053702562593,
10.43573761048
],
[
2.6548635,
2.702590910218,
1.1013710489600004
],
[
0.8849544999999998,
2.937842089782,
11.49666895104
],
[
2.6548634999999994,
5.522807410217999,
5.197648951040001
],
[
0.8849545,
0.117625589782,
7.400391048959999
],
[
2.6548635,
1.9993248024789998,
10.202081762599999
],
[
0.8849544999999998,
3.641108197521,
2.3959582374
],
[
2.6548634999999994,
4.819541302478999,
8.6949782374
],
[
0.8849545,
0.820891697521,
3.9030617626
],
[
2.6548635,
1.714150150432,
6.76532385256
],
[
0.8849544999999998,
3.926282849568,
5.83271614744
],
[
2.6548634999999994,
4.534366650431999,
12.13173614744
],
[
0.8849544999999999,
1.1060663495679999,
0.46630385256000006
]
] |
[
[
3.539818,
0,
2.1675133916320926e-16
],
[
-3.4537691096275515e-16,
5.640433,
3.4537691096275515e-16
],
[
0,
0,
12.59804
]
] |
[
41,
41,
41,
41,
28,
28,
28,
28,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.489434
| 0
| 0
| 62
| 62
|
[
"As",
"Nb",
"Ni"
] |
mp-3129
|
mp-3129
|
ScSi3Ni
|
# generated using pymatgen
data_ScSi3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.55499671
_cell_length_b 10.55499671
_cell_length_c 3.82000600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.90950128
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSi3Ni
_chemical_formula_sum 'Sc2 Si6 Ni2'
_cell_volume 153.14125920
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.16961600 0.83038400 0.00000000 1
Sc Sc1 1 0.83038400 0.16961600 0.00000000 1
Si Si2 1 0.71828800 0.28171200 0.50000000 1
Si Si3 1 0.44292200 0.55707800 0.00000000 1
Si Si4 1 0.28171200 0.71828800 0.50000000 1
Si Si5 1 0.55707800 0.44292200 0.00000000 1
Si Si6 1 0.94258000 0.05742000 0.50000000 1
Si Si7 1 0.05742000 0.94258000 0.50000000 1
Ni Ni8 1 0.61216100 0.38783900 0.50000000 1
Ni Ni9 1 0.38783900 0.61216100 0.50000000 1
|
# generated using pymatgen
data_ScSi3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86338200
_cell_length_b 20.75345999
_cell_length_c 3.82000600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSi3Ni
_chemical_formula_sum 'Sc4 Si12 Ni4'
_cell_volume 306.28251821
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.33038400 0.00000000 1.0
Sc Sc1 1 0.00000000 0.16961600 0.00000000 1.0
Sc Sc2 1 0.00000000 0.83038400 0.00000000 1.0
Sc Sc3 1 0.50000000 0.66961600 0.00000000 1.0
Si Si4 1 0.00000000 0.28171200 0.50000000 1.0
Si Si5 1 0.50000000 0.05707800 0.00000000 1.0
Si Si6 1 0.50000000 0.21828800 0.50000000 1.0
Si Si7 1 0.00000000 0.44292200 0.00000000 1.0
Si Si8 1 0.00000000 0.05742000 0.50000000 1.0
Si Si9 1 0.50000000 0.44258000 0.50000000 1.0
Si Si10 1 0.50000000 0.78171200 0.50000000 1.0
Si Si11 1 0.00000000 0.55707800 0.00000000 1.0
Si Si12 1 0.00000000 0.71828800 0.50000000 1.0
Si Si13 1 0.50000000 0.94292200 0.00000000 1.0
Si Si14 1 0.50000000 0.55742000 0.50000000 1.0
Si Si15 1 0.00000000 0.94258000 0.50000000 1.0
Ni Ni16 1 0.00000000 0.38783900 0.50000000 1.0
Ni Ni17 1 0.50000000 0.11216100 0.50000000 1.0
Ni Ni18 1 0.50000000 0.88783900 0.50000000 1.0
Ni Ni19 1 0.00000000 0.61216100 0.50000000 1.0
|
[
[
1.2074953946471489e-15,
3.1539081301729786,
6.3872850074077165
],
[
2.4664557464795907e-16,
0.6442239751818675,
3.4606664576627524
],
[
1.9100030000000003,
1.0699793916637241,
5.7477553362954525
],
[
8.100699428929802e-16,
2.115855836986867,
0.8110368534719067
],
[
1.910003000000001,
2.7281527136911214,
4.100196128775017
],
[
6.440710264021278e-16,
1.6822762683679793,
9.036914611598563
],
[
1.910003,
0.21808874548947493,
1.1715372842125458
],
[
1.9100030000000012,
3.580043359865371,
8.676414180857924
],
[
1.9100030000000006,
1.4730637576087182,
7.913059017271155
],
[
1.9100030000000008,
2.325068347746128,
1.9348924477993128
]
] |
[
[
3.820006,
0,
2.339079060311842e-16
],
[
1.4541409692951078e-15,
3.798132105354846,
-0.7070452449295309
],
[
0,
0,
10.55499671
]
] |
[
21,
21,
14,
14,
14,
14,
14,
14,
28,
28
] |
[
1,
1,
1
] | -0.578438
| 0
| 0
| 65
| 65
|
[
"Ni",
"Sc",
"Si"
] |
mp-567332
|
mp-567332
|
Ce
|
# generated using pymatgen
data_Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33010640
_cell_length_b 3.33010640
_cell_length_c 5.77112044
_cell_angle_alpha 73.17554353
_cell_angle_beta 73.17554353
_cell_angle_gamma 59.88308880
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce
_chemical_formula_sum Ce2
_cell_volume 52.18021327
_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 0.74463900 0.74463900 0.24950500 1
Ce Ce1 1 0.25536100 0.25536100 0.75049500 1
|
# generated using pymatgen
data_Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77130799
_cell_length_b 3.32422000
_cell_length_c 5.77112044
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.51298044
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce
_chemical_formula_sum Ce4
_cell_volume 104.36042631
_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 0.24463900 0.50000000 0.75049500 1.0
Ce Ce1 1 0.75536100 0.50000000 0.24950500 1.0
Ce Ce2 1 0.74463900 0.00000000 0.75049500 1.0
Ce Ce3 1 0.25536100 0.00000000 0.24950500 1.0
|
[
[
2.748428349794413,
0.7423576921187078,
2.4027477253289478
],
[
1.8821736670746452,
2.099561831184552,
5.281406239881831
]
] |
[
[
3.1832154572070115,
0,
0.9579028849623071
],
[
1.4473865596620468,
2.84191952330326,
0.9582140707057025
],
[
0,
0,
5.768037009542769
]
] |
[
58,
58
] |
[
1,
1,
1
] | 0
| 0
| 0
| 12
| 12
|
[
"Ce"
] |
mp-3034
|
mp-3034
|
MgAl2Cu
|
# generated using pymatgen
data_MgAl2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05914806
_cell_length_b 5.05914806
_cell_length_c 7.13124900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.43011661
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAl2Cu
_chemical_formula_sum 'Mg2 Al4 Cu2'
_cell_volume 132.55150012
_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
Mg Mg0 1 0.93505900 0.06494100 0.75000000 1
Mg Mg1 1 0.06494100 0.93505900 0.25000000 1
Al Al2 1 0.64400500 0.35599500 0.94518800 1
Al Al3 1 0.64400500 0.35599500 0.55481200 1
Al Al4 1 0.35599500 0.64400500 0.05481200 1
Al Al5 1 0.35599500 0.64400500 0.44518800 1
Cu Cu6 1 0.22049700 0.77950300 0.75000000 1
Cu Cu7 1 0.77950300 0.22049700 0.25000000 1
|
# generated using pymatgen
data_MgAl2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99980400
_cell_length_b 9.29416399
_cell_length_c 7.13124900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAl2Cu
_chemical_formula_sum 'Mg4 Al8 Cu4'
_cell_volume 265.10299992
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.06494100 0.25000000 1.0
Mg Mg1 1 0.50000000 0.43505900 0.75000000 1.0
Mg Mg2 1 0.50000000 0.56494100 0.25000000 1.0
Mg Mg3 1 0.00000000 0.93505900 0.75000000 1.0
Al Al4 1 0.00000000 0.35599500 0.44518800 1.0
Al Al5 1 0.00000000 0.35599500 0.05481200 1.0
Al Al6 1 0.50000000 0.14400500 0.55481200 1.0
Al Al7 1 0.50000000 0.14400500 0.94518800 1.0
Al Al8 1 0.50000000 0.85599500 0.44518800 1.0
Al Al9 1 0.50000000 0.85599500 0.05481200 1.0
Al Al10 1 0.00000000 0.64400500 0.55481200 1.0
Al Al11 1 0.00000000 0.64400500 0.94518800 1.0
Cu Cu12 1 0.50000000 0.27950300 0.25000000 1.0
Cu Cu13 1 0.00000000 0.22049700 0.75000000 1.0
Cu Cu14 1 0.00000000 0.77950300 0.25000000 1.0
Cu Cu15 1 0.50000000 0.72049700 0.75000000 1.0
|
[
[
-1.1544490353778844e-16,
0.6035723039500629,
1.782812250000001
],
[
1.9999019988579791,
4.043509693170886,
5.348436750000001
],
[
2.3560380094444644e-16,
3.3086759111301447,
0.39087802018800044
],
[
2.3560380094444644e-16,
3.3086759111301447,
3.174746479812001
],
[
1.9999019988579778,
1.338406085990805,
6.740370979812002
],
[
1.9999019988579778,
1.338406085990805,
3.9565025201880015
],
[
1.9999019988579787,
2.597746718882593,
1.7828122500000019
],
[
-1.9675733837673237e-16,
2.0493352782383565,
5.34843675
]
] |
[
[
3.9998039977159565,
0,
1.133052256601382e-15
],
[
-1.9999019988579776,
4.647081997120949,
3.097834739045771e-16
],
[
0,
0,
7.131249
]
] |
[
12,
12,
13,
13,
13,
13,
29,
29
] |
[
1,
1,
1
] | -0.182407
| 0
| 0
| 63
| 63
|
[
"Mg",
"Al",
"Cu"
] |
mp-1105234
|
mp-1105234
|
YCrTeO6
|
# generated using pymatgen
data_YCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19189045
_cell_length_b 5.19098312
_cell_length_c 9.83498401
_cell_angle_alpha 90.00403651
_cell_angle_beta 89.99798071
_cell_angle_gamma 119.99421183
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCrTeO6
_chemical_formula_sum 'Y2 Cr2 Te2 O12'
_cell_volume 229.56451247
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.00000000 0.00000000 0.50000000 1
Cr Cr2 1 0.33301300 0.66650700 0.25000000 1
Cr Cr3 1 0.66698700 0.33349300 0.75000000 1
Te Te4 1 0.33352500 0.66676200 0.75000000 1
Te Te5 1 0.66647500 0.33323800 0.25000000 1
O O6 1 0.36533900 0.35540700 0.13969400 1
O O7 1 0.64447600 0.00991600 0.13971900 1
O O8 1 0.98993300 0.63454600 0.13968400 1
O O9 1 0.63466100 0.64459300 0.86030600 1
O O10 1 0.35552400 0.99008400 0.86028100 1
O O11 1 0.01006700 0.36545400 0.86031600 1
O O12 1 0.64447600 0.63456000 0.36028100 1
O O13 1 0.36533900 0.00993200 0.36030600 1
O O14 1 0.98993300 0.35538800 0.36031600 1
O O15 1 0.35552400 0.36544000 0.63971900 1
O O16 1 0.63466100 0.99006800 0.63969400 1
O O17 1 0.01006700 0.64461200 0.63968400 1
|
# generated using pymatgen
data_YCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19143678
_cell_length_b 5.19143678
_cell_length_c 9.83498401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCrTeO6
_chemical_formula_sum 'Y2 Cr2 Te2 O12'
_cell_volume 229.55112737
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr2 1 0.33333333 0.66666667 0.25000000 1.0
Cr Cr3 1 0.66666667 0.33333333 0.75000000 1.0
Te Te4 1 0.33333333 0.66666667 0.75000000 1.0
Te Te5 1 0.66666667 0.33333333 0.25000000 1.0
O O6 1 0.36533900 0.35540700 0.13969400 1.0
O O7 1 0.64459300 0.00993200 0.13969400 1.0
O O8 1 0.99006800 0.63466100 0.13969400 1.0
O O9 1 0.63466100 0.64459300 0.86030600 1.0
O O10 1 0.35540700 0.99006800 0.86030600 1.0
O O11 1 0.00993200 0.36533900 0.86030600 1.0
O O12 1 0.64459300 0.63466100 0.36030600 1.0
O O13 1 0.36533900 0.00993200 0.36030600 1.0
O O14 1 0.99006800 0.35540700 0.36030600 1.0
O O15 1 0.35540700 0.36533900 0.63969400 1.0
O O16 1 0.63466100 0.99006800 0.63969400 1.0
O O17 1 0.00993200 0.64459300 0.63969400 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.917492005
],
[
2.595488765855214,
1.4974166815498693,
2.4589288975848516
],
[
5.190985317630409,
2.9991545680706233,
7.376603798339107
],
[
2.5954939565427995,
1.499718926029675,
7.3764209030149415
],
[
5.190980126942823,
2.9968523235908178,
2.459111792909018
],
[
4.294305451781658,
1.6427728437651012,
1.3741908377419432
],
[
6.812240961113286,
2.897932252670416,
1.3746141369928881
],
[
4.466427709137289,
4.4513042668505625,
1.3741046925489033
],
[
3.4921686317039646,
2.853798405855392,
8.461341858182015
],
[
0.9742331223723372,
1.5986389969500763,
8.46091855893107
],
[
3.3200463743483337,
0.04526698276992969,
8.461428003375055
],
[
3.569724509150728,
2.897932252670417,
3.543609443658189
],
[
6.087660340713217,
1.6427728437651012,
3.544032672707229
],
[
5.91553217135411,
4.4513042668505625,
3.544118974617602
],
[
4.216749574334895,
1.598638996950076,
6.291923252265771
],
[
1.6988137427724062,
2.853798405855392,
6.29150002321673
],
[
1.8709419121315132,
0.04526698276992978,
6.291413721306358
]
] |
[
[
5.190983107117908,
0,
0.0003657067838947084
],
[
2.5954909763677154,
4.496571249620493,
0.00018297914006495673
],
[
0,
0,
9.83498401
]
] |
[
39,
39,
24,
24,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.535603
| 2.7068
| 0
| 163
| 163
|
[
"Cr",
"O",
"Te",
"Y"
] |
mp-755792
|
mp-755792
|
LuGaO3
|
# generated using pymatgen
data_LuGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20806200
_cell_length_b 5.53821300
_cell_length_c 7.58419400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuGaO3
_chemical_formula_sum 'Lu4 Ga4 O12'
_cell_volume 218.75361262
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.02209300 0.07160300 0.75000000 1
Lu Lu1 1 0.47790700 0.57160300 0.75000000 1
Lu Lu2 1 0.52209300 0.42839700 0.25000000 1
Lu Lu3 1 0.97790700 0.92839700 0.25000000 1
Ga Ga4 1 0.00000000 0.50000000 0.50000000 1
Ga Ga5 1 0.50000000 0.00000000 0.50000000 1
Ga Ga6 1 0.50000000 0.00000000 0.00000000 1
Ga Ga7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.12451700 0.54878200 0.25000000 1
O O9 1 0.19031500 0.80670900 0.56334600 1
O O10 1 0.19031500 0.80670900 0.93665400 1
O O11 1 0.30968500 0.30670900 0.93665400 1
O O12 1 0.30968500 0.30670900 0.56334600 1
O O13 1 0.37548300 0.04878200 0.25000000 1
O O14 1 0.62451700 0.95121800 0.75000000 1
O O15 1 0.69031500 0.69329100 0.06334600 1
O O16 1 0.69031500 0.69329100 0.43665400 1
O O17 1 0.80968500 0.19329100 0.43665400 1
O O18 1 0.80968500 0.19329100 0.06334600 1
O O19 1 0.87548300 0.45121800 0.75000000 1
|
# generated using pymatgen
data_LuGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20806200
_cell_length_b 5.53821300
_cell_length_c 7.58419400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuGaO3
_chemical_formula_sum 'Lu4 Ga4 O12'
_cell_volume 218.75361262
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.02209300 0.07160300 0.75000000 1.0
Lu Lu1 1 0.47790700 0.57160300 0.75000000 1.0
Lu Lu2 1 0.52209300 0.42839700 0.25000000 1.0
Lu Lu3 1 0.97790700 0.92839700 0.25000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga5 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.12451700 0.54878200 0.25000000 1.0
O O9 1 0.19031500 0.80670900 0.56334600 1.0
O O10 1 0.19031500 0.80670900 0.93665400 1.0
O O11 1 0.30968500 0.30670900 0.93665400 1.0
O O12 1 0.30968500 0.30670900 0.56334600 1.0
O O13 1 0.37548300 0.04878200 0.25000000 1.0
O O14 1 0.62451700 0.95121800 0.75000000 1.0
O O15 1 0.69031500 0.69329100 0.06334600 1.0
O O16 1 0.69031500 0.69329100 0.43665400 1.0
O O17 1 0.80968500 0.19329100 0.43665400 1.0
O O18 1 0.80968500 0.19329100 0.06334600 1.0
O O19 1 0.87548300 0.45121800 0.75000000 1.0
|
[
[
0.11506171376599998,
0.396552665439,
5.6881455
],
[
2.488969286234,
3.1656591654389996,
5.6881455
],
[
2.719092713766,
2.3725538345609998,
1.8960485000000002
],
[
5.093000286234,
5.141660334561,
1.8960485000000007
],
[
-1.695588705861565e-16,
2.7691065,
3.792097
],
[
2.604031,
0,
3.792097
],
[
2.604031,
0,
1.5945091145152407e-16
],
[
-1.695588705861565e-16,
2.7691065,
1.695588705861565e-16
],
[
0.6484922560539997,
3.039271606566,
1.8960485000000002
],
[
0.9911723195299998,
4.467726271017,
4.272525353124
],
[
0.9911723195299998,
4.467726271017,
7.103765646876
],
[
1.61285868047,
1.698619771017,
7.103765646876
],
[
1.61285868047,
1.698619771017,
4.272525353124
],
[
1.9555387439460001,
0.270165106566,
1.8960485000000002
],
[
3.2525232560539994,
5.268047893434,
5.688145500000001
],
[
3.5952033195299995,
3.839593228983,
0.48042835312400045
],
[
3.5952033195299995,
3.839593228983,
3.3116686468760004
],
[
4.21688968047,
1.070486728983,
3.3116686468760004
],
[
4.21688968047,
1.070486728983,
0.48042835312400034
],
[
4.559569743946,
2.498941393434,
5.6881455
]
] |
[
[
5.208062,
0,
3.1890182290304815e-16
],
[
-3.39117741172313e-16,
5.538213,
3.39117741172313e-16
],
[
0,
0,
7.584194
]
] |
[
71,
71,
71,
71,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.165537
| 3.6376
| 0.054542
| 62
| 62
|
[
"Ga",
"Lu",
"O"
] |
mp-567484
|
mp-567484
|
PtCl2
|
# generated using pymatgen
data_PtCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45126000
_cell_length_b 4.38436500
_cell_length_c 11.38683700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtCl2
_chemical_formula_sum 'Pt2 Cl4'
_cell_volume 172.30087543
_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
Pt Pt0 1 0.50000000 0.00000000 0.00000000 1
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1
Cl Cl2 1 0.00000000 0.85065300 0.87608600 1
Cl Cl3 1 0.50000000 0.35065300 0.62391400 1
Cl Cl4 1 0.00000000 0.14934700 0.12391400 1
Cl Cl5 1 0.50000000 0.64934700 0.37608600 1
|
# generated using pymatgen
data_PtCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45126000
_cell_length_b 4.38436500
_cell_length_c 11.38683700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtCl2
_chemical_formula_sum 'Pt2 Cl4'
_cell_volume 172.30087543
_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
Pt Pt0 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1.0
Cl Cl2 1 0.00000000 0.85065300 0.87608600 1.0
Cl Cl3 1 0.50000000 0.35065300 0.62391400 1.0
Cl Cl4 1 0.00000000 0.14934700 0.12391400 1.0
Cl Cl5 1 0.50000000 0.64934700 0.37608600 1.0
|
[
[
1.72563,
0,
1.0566436280063236e-16
],
[
-1.3423246408859213e-16,
2.1921825,
5.6934185
],
[
-2.2837049654870633e-16,
3.7295732403449997,
9.975848479982
],
[
1.72563,
1.537390740345,
7.104407020018
],
[
-4.009443162847794e-17,
0.654791759655,
1.410988520018
],
[
1.7256299999999998,
2.846974259655,
4.282429979982
]
] |
[
[
3.45126,
0,
2.113287256012647e-16
],
[
-2.6846492817718426e-16,
4.384365,
2.6846492817718426e-16
],
[
0,
0,
11.386837
]
] |
[
78,
78,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.737423
| 1.3506
| 0.04403
| 58
| 58
|
[
"Pt",
"Cl"
] |
mp-1207728
|
mp-1207728
|
Y5(GeSb)2
|
# generated using pymatgen
data_Y5(GeSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56985708
_cell_length_b 8.56985708
_cell_length_c 7.94436100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 124.85032647
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5(GeSb)2
_chemical_formula_sum 'Y10 Ge4 Sb4'
_cell_volume 478.80958108
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.03683100 0.29218800 0.33628600 1
Y Y1 1 0.96316900 0.70781200 0.66371400 1
Y Y2 1 0.46316900 0.20781200 0.83628600 1
Y Y3 1 0.79218800 0.53683100 0.16371400 1
Y Y4 1 0.53683100 0.79218800 0.16371400 1
Y Y5 1 0.20781200 0.46316900 0.83628600 1
Y Y6 1 0.70781200 0.96316900 0.66371400 1
Y Y7 1 0.29218800 0.03683100 0.33628600 1
Y Y8 1 0.00000000 0.00000000 0.00000000 1
Y Y9 1 0.50000000 0.50000000 0.50000000 1
Ge Ge10 1 0.36172200 0.36172200 0.13704500 1
Ge Ge11 1 0.63827800 0.63827800 0.86295500 1
Ge Ge12 1 0.13827800 0.13827800 0.63704500 1
Ge Ge13 1 0.86172200 0.86172200 0.36295500 1
Sb Sb14 1 0.79515300 0.20484700 0.00000000 1
Sb Sb15 1 0.20484700 0.79515300 0.00000000 1
Sb Sb16 1 0.70484700 0.29515300 0.50000000 1
Sb Sb17 1 0.29515300 0.70484700 0.50000000 1
|
# generated using pymatgen
data_Y5(GeSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93409000
_cell_length_b 15.19276200
_cell_length_c 7.94436100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5(GeSb)2
_chemical_formula_sum 'Y20 Ge8 Sb8'
_cell_volume 957.61916267
_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 0.16450950 0.37232150 0.83628600 1.0
Y Y1 1 0.33549050 0.12767850 0.16371400 1.0
Y Y2 1 0.83549050 0.12767850 0.33628600 1.0
Y Y3 1 0.16450950 0.12767850 0.66371400 1.0
Y Y4 1 0.66450950 0.37232150 0.66371400 1.0
Y Y5 1 0.33549050 0.37232150 0.33628600 1.0
Y Y6 1 0.83549050 0.37232150 0.16371400 1.0
Y Y7 1 0.66450950 0.12767850 0.83628600 1.0
Y Y8 1 0.50000000 0.00000000 0.50000000 1.0
Y Y9 1 0.00000000 0.00000000 0.00000000 1.0
Y Y10 1 0.66450950 0.87232150 0.83628600 1.0
Y Y11 1 0.83549050 0.62767850 0.16371400 1.0
Y Y12 1 0.33549050 0.62767850 0.33628600 1.0
Y Y13 1 0.66450950 0.62767850 0.66371400 1.0
Y Y14 1 0.16450950 0.87232150 0.66371400 1.0
Y Y15 1 0.83549050 0.87232150 0.33628600 1.0
Y Y16 1 0.33549050 0.87232150 0.16371400 1.0
Y Y17 1 0.16450950 0.62767850 0.83628600 1.0
Y Y18 1 0.00000000 0.50000000 0.50000000 1.0
Y Y19 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge20 1 0.86172200 0.00000000 0.63704500 1.0
Ge Ge21 1 0.13827800 0.00000000 0.36295500 1.0
Ge Ge22 1 0.63827800 0.00000000 0.13704500 1.0
Ge Ge23 1 0.36172200 0.00000000 0.86295500 1.0
Ge Ge24 1 0.36172200 0.50000000 0.63704500 1.0
Ge Ge25 1 0.63827800 0.50000000 0.36295500 1.0
Ge Ge26 1 0.13827800 0.50000000 0.13704500 1.0
Ge Ge27 1 0.86172200 0.50000000 0.86295500 1.0
Sb Sb28 1 0.00000000 0.29515300 0.50000000 1.0
Sb Sb29 1 0.50000000 0.20484700 0.50000000 1.0
Sb Sb30 1 0.00000000 0.20484700 0.00000000 1.0
Sb Sb31 1 0.50000000 0.29515300 0.00000000 1.0
Sb Sb32 1 0.50000000 0.79515300 0.50000000 1.0
Sb Sb33 1 0.00000000 0.70484700 0.50000000 1.0
Sb Sb34 1 0.50000000 0.70484700 0.00000000 1.0
Sb Sb35 1 0.00000000 0.79515300 0.00000000 1.0
|
[
[
0.2590262588266856,
2.671577383246,
6.246213247460509
],
[
6.773806377449405,
5.272783616754001,
-1.3491002732933786
],
[
3.257390059311362,
6.643757883246,
0.4872717796230564
],
[
5.571325620466283,
1.300603116754,
-0.7211308133339681
],
[
3.7754425769647284,
1.300603116754,
4.409841194544074
],
[
1.461507015809809,
6.643757883246,
5.6182437875010995
],
[
4.977923333947853,
5.272783616754001,
3.7818717345846644
],
[
2.054909302328239,
2.671577383246,
1.115241239582466
],
[
0,
0,
0
],
[
3.5164163181380457,
3.9721805,
-1.8363720529164347
],
[
2.5439302868590596,
1.088734953245,
-1.3285123434500772
],
[
4.488902349417032,
6.855626046755,
-2.3442317623827917
],
[
0.9724860312789869,
5.060915453244999,
-0.5078597094663573
],
[
6.060346604997104,
2.883445546755,
-3.164884396366512
],
[
5.592177969232844,
7.944361,
2.138444559481157
],
[
1.4406546670432476,
9.010628871671581e-32,
2.758668414685974
],
[
4.957070985181293,
3.9721805,
0.9222963617695401
],
[
2.075761651094797,
3.9721805,
3.9748166123975914
]
] |
[
[
7.032832636276089,
0,
-3.6727441058328707
],
[
3.0415531857575996e-15,
7.944361,
4.864518134960533e-16
],
[
0,
0,
8.56985708
]
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
32,
32,
32,
32,
51,
51,
51,
51
] |
[
1,
1,
1
] | -1.046472
| 0
| 0
| 64
| 64
|
[
"Ge",
"Sb",
"Y"
] |
mp-610530
|
mp-610530
|
Gd(CoB)2
|
# generated using pymatgen
data_Gd(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39741443
_cell_length_b 5.39741443
_cell_length_c 5.39741443
_cell_angle_alpha 141.53011134
_cell_angle_beta 141.53011134
_cell_angle_gamma 55.53724383
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(CoB)2
_chemical_formula_sum 'Gd1 Co2 B2'
_cell_volume 60.40036947
_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 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
B B3 1 0.34475200 0.34475200 0.00000000 1
B B4 1 0.65524800 0.65524800 0.00000000 1
|
# generated using pymatgen
data_Gd(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55627600
_cell_length_b 3.55627600
_cell_length_c 9.55165599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(CoB)2
_chemical_formula_sum 'Gd2 Co4 B4'
_cell_volume 120.80073860
_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 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
B B6 1 0.00000000 0.00000000 0.65524800 1.0
B B7 1 0.50000000 0.50000000 0.84475200 1.0
B B8 1 0.50000000 0.50000000 0.15524800 1.0
B B9 1 0.00000000 0.00000000 0.34475200 1.0
|
[
[
0,
0,
0
],
[
2.4161138979652987,
0.8331929678706377,
1.5271185652531942
],
[
0.5328434993382196,
2.4995789036119125,
1.527118565474508
],
[
1.0166589606351826,
1.148979768237352,
2.913723778863997
],
[
1.9322984366683358,
2.183792103245198,
0.14051335186370542
]
] |
[
[
3.357749097278837,
0,
-1.1715886498574635
],
[
-0.4087916999753196,
3.33277187148255,
-1.171588649414835
],
[
0,
0,
5.39741443
]
] |
[
64,
27,
27,
5,
5
] |
[
1,
1,
1
] | -0.543176
| 0
| 0
| 139
| 139
|
[
"B",
"Co",
"Gd"
] |
mp-22230
|
mp-22230
|
BaPbO3
|
# generated using pymatgen
data_BaPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15586651
_cell_length_b 6.15586651
_cell_length_c 6.15586651
_cell_angle_alpha 120.23635036
_cell_angle_beta 119.34675410
_cell_angle_gamma 90.36313857
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPbO3
_chemical_formula_sum 'Ba2 Pb2 O6'
_cell_volume 165.45383804
_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 0.75668900 0.75000000 0.00668900 1
Ba Ba1 1 0.24331100 0.25000000 0.99331100 1
Pb Pb2 1 0.50000000 0.00000000 0.50000000 1
Pb Pb3 1 0.00000000 0.50000000 0.50000000 1
O O4 1 0.20985500 0.70985500 0.00000000 1
O O5 1 0.32066700 0.75000000 0.57066700 1
O O6 1 0.67933300 0.25000000 0.42933300 1
O O7 1 0.20985500 0.20985500 0.50000000 1
O O8 1 0.79014500 0.29014500 0.00000000 1
O O9 1 0.79014500 0.79014500 0.50000000 1
|
# generated using pymatgen
data_BaPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13386200
_cell_length_b 6.21654800
_cell_length_c 8.67807800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPbO3
_chemical_formula_sum 'Ba4 Pb4 O12'
_cell_volume 330.90767643
_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 0.50000000 0.50668900 0.25000000 1.0
Ba Ba1 1 0.50000000 0.49331100 0.75000000 1.0
Ba Ba2 1 0.00000000 0.00668900 0.75000000 1.0
Ba Ba3 1 0.00000000 0.99331100 0.25000000 1.0
Pb Pb4 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb5 1 0.50000000 0.00000000 0.00000000 1.0
Pb Pb6 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.25000000 0.25000000 0.95985500 1.0
O O9 1 0.00000000 0.57066700 0.75000000 1.0
O O10 1 0.00000000 0.42933300 0.25000000 1.0
O O11 1 0.75000000 0.25000000 0.95985500 1.0
O O12 1 0.75000000 0.75000000 0.04014500 1.0
O O13 1 0.25000000 0.75000000 0.04014500 1.0
O O14 1 0.75000000 0.75000000 0.45985500 1.0
O O15 1 0.50000000 0.07066700 0.25000000 1.0
O O16 1 0.50000000 0.92933300 0.75000000 1.0
O O17 1 0.25000000 0.75000000 0.45985500 1.0
O O18 1 0.25000000 0.25000000 0.54014500 1.0
O O19 1 0.75000000 0.25000000 0.54014500 1.0
|
[
[
4.451768210197481,
1.297222121122969,
4.564184658860187
],
[
2.670257284936489,
3.756450303963298,
7.664602604494326
],
[
6.220210097592665,
2.5268362125431336,
7.642377669315813
],
[
4.46282814510829,
5.053672425086267,
4.544936716069551
],
[
1.6394061768185224,
1.466297785776655,
6.380691058585199
],
[
5.468976298746581,
4.1473821880782715,
8.949772823805386
],
[
1.6530491963873888,
0.9062902370079957,
3.279014439549128
],
[
4.298603526844202,
1.4662977857766546,
7.908675096223754
],
[
5.482619318315448,
3.587374639309613,
5.848096204769314
],
[
2.823421968289767,
3.587374639309613,
4.320112167130758
]
] |
[
[
5.318394700051362,
0,
3.0559680752771152
],
[
1.8036307950826083,
5.053672425086267,
3.0169526784309935
],
[
0,
0,
6.155866509646404
]
] |
[
56,
56,
82,
82,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.108851
| 0.2094
| 0
| 74
| 74
|
[
"Ba",
"O",
"Pb"
] |
mp-1186678
|
mp-1186678
|
PmZnHg2
|
# generated using pymatgen
data_PmZnHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09813948
_cell_length_b 5.09813948
_cell_length_c 5.09813948
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmZnHg2
_chemical_formula_sum 'Pm1 Zn1 Hg2'
_cell_volume 93.69580405
_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
Pm Pm0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PmZnHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20985800
_cell_length_b 7.20985800
_cell_length_c 7.20985800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmZnHg2
_chemical_formula_sum 'Pm4 Zn4 Hg8'
_cell_volume 374.78321551
_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
Pm Pm0 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.943412201144259,
2.0813067272563277,
5.09813948
],
[
0,
0,
0
],
[
4.415118301716388,
3.1219600908844916,
7.6472092200000015
],
[
1.4717061005721292,
1.040653363628163,
2.54906974
]
] |
[
[
4.415118301716388,
0,
2.5490697400000006
],
[
1.4717061005721297,
4.162613454512655,
2.5490697400000006
],
[
0,
0,
5.09813948
]
] |
[
61,
30,
80,
80
] |
[
1,
1,
1
] | -0.336911
| 0
| 0.016892
| 225
| 225
|
[
"Hg",
"Pm",
"Zn"
] |
mp-7959
|
mp-7959
|
KErO2
|
# generated using pymatgen
data_KErO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56067374
_cell_length_b 6.56067374
_cell_length_c 6.56067322
_cell_angle_alpha 30.45181314
_cell_angle_beta 30.45181314
_cell_angle_gamma 30.45181046
_symmetry_Int_Tables_number 1
_chemical_formula_structural KErO2
_chemical_formula_sum 'K1 Er1 O2'
_cell_volume 64.29266686
_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 0.00000000 1
Er Er1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.77212800 0.77212800 0.77212800 1
O O3 1 0.22787200 0.22787200 0.22787200 1
|
# generated using pymatgen
data_KErO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44600008
_cell_length_b 3.44600008
_cell_length_c 18.75519098
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KErO2
_chemical_formula_sum 'K3 Er3 O6'
_cell_volume 192.87799762
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.66666667 0.33333333 0.33333333 1.0
K K2 1 0.33333333 0.66666667 0.66666667 1.0
Er Er3 1 0.66666667 0.33333333 0.83333333 1.0
Er Er4 1 0.33333333 0.66666667 0.16666667 1.0
Er Er5 1 1.00000000 1.00000000 0.50000000 1.0
O O6 1 0.00000000 0.00000000 0.77212800 1.0
O O7 1 0.33333333 0.66666667 0.89453867 1.0
O O8 1 0.66666667 0.33333333 0.10546133 1.0
O O9 1 0.00000000 0.00000000 0.22787200 1.0
O O10 1 0.33333333 0.66666667 0.43879467 1.0
O O11 1 0.66666667 0.33333333 0.56120533 1.0
|
[
[
0,
0,
0
],
[
2.432197708868681,
1.4736230002004254,
4.185343602076708
],
[
3.7559359051067136,
2.275651159797507,
5.882543661519924
],
[
1.1084595126306482,
0.6715948406033425,
2.4881435426334866
]
] |
[
[
3.3250382615924106,
0,
0.9050069920767063
],
[
1.5393571561449513,
2.9472460004008503,
0.9050069920767063
],
[
0,
0,
6.56067322
]
] |
[
19,
68,
8,
8
] |
[
1,
1,
1
] | -3.143287
| 3.9633
| 0
| 166
| 166
|
[
"K",
"Er",
"O"
] |
mp-1228891
|
mp-1228891
|
AlGaAs2
|
# generated using pymatgen
data_AlGaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02668260
_cell_length_b 7.02668260
_cell_length_c 7.02668281
_cell_angle_alpha 33.57201005
_cell_angle_beta 33.57201005
_cell_angle_gamma 33.57201744
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGaAs2
_chemical_formula_sum 'Al1 Ga1 As2'
_cell_volume 94.49972989
_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 0.99988500 0.99988500 0.99988500 1
Ga Ga1 1 0.50006700 0.50006700 0.50006700 1
As As2 1 0.12479700 0.12479700 0.12479700 1
As As3 1 0.62525200 0.62525200 0.62525200 1
|
# generated using pymatgen
data_AlGaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05858359
_cell_length_b 4.05858359
_cell_length_c 19.87340245
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGaAs2
_chemical_formula_sum 'Al3 Ga3 As6'
_cell_volume 283.49920820
_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
Al Al0 1 0.66666667 0.33333333 0.33321833 1.0
Al Al1 1 0.33333333 0.66666667 0.66655167 1.0
Al Al2 1 0.00000000 0.00000000 0.99988500 1.0
Ga Ga3 1 0.33333333 0.66666667 0.16673367 1.0
Ga Ga4 1 0.00000000 0.00000000 0.50006700 1.0
Ga Ga5 1 0.66666667 0.33333333 0.83340033 1.0
As As6 1 0.00000000 0.00000000 0.12479700 1.0
As As7 1 0.33333333 0.66666667 0.29191867 1.0
As As8 1 0.66666667 0.33333333 0.45813033 1.0
As As9 1 0.00000000 0.00000000 0.62525200 1.0
As As10 1 0.33333333 0.66666667 0.79146367 1.0
As As11 1 0.66666667 0.33333333 0.95858533 1.0
|
[
[
5.651035588304099,
3.460723539712253,
2.3463760568004544
],
[
2.826221429000801,
1.7307926794914288,
4.684196822939561
],
[
0.7053133993545124,
0.431937588408137,
4.688507808716668
],
[
3.5337276823417842,
2.1640731830682185,
2.338752320782829
]
] |
[
[
3.8856471770856436,
0,
1.1721107183481145
],
[
1.766038355054651,
3.4611215686926524,
1.1721107183481143
],
[
0,
0,
7.02668281
]
] |
[
13,
31,
33,
33
] |
[
1,
1,
1
] | -0.411468
| 0.9501
| 0.007362
| 160
| 160
|
[
"Al",
"As",
"Ga"
] |
mp-8528
|
mp-8528
|
Tm(SiRh)2
|
# generated using pymatgen
data_Tm(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73019260
_cell_length_b 5.73019260
_cell_length_c 5.73019260
_cell_angle_alpha 138.59508166
_cell_angle_beta 138.59508166
_cell_angle_gamma 59.99281494
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(SiRh)2
_chemical_formula_sum 'Tm1 Si2 Rh2'
_cell_volume 81.45723772
_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
Si Si1 1 0.62069100 0.62069100 0.00000000 1
Si Si2 1 0.37930900 0.37930900 0.00000000 1
Rh Rh3 1 0.75000000 0.25000000 0.50000000 1
Rh Rh4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Tm(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05141800
_cell_length_b 4.05141800
_cell_length_c 9.92534399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(SiRh)2
_chemical_formula_sum 'Tm2 Si4 Rh4'
_cell_volume 162.91447507
_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
Si Si2 1 0.50000000 0.50000000 0.87930900 1.0
Si Si3 1 0.00000000 0.00000000 0.62069100 1.0
Si Si4 1 0.00000000 0.00000000 0.37930900 1.0
Si Si5 1 0.50000000 0.50000000 0.12069100 1.0
Rh Rh6 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh7 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.016343138226738,
2.328188230145311,
-0.39478788839248535
],
[
1.2322026570671165,
1.422773569116014,
3.2605064770636827
],
[
2.707043105311966,
0.9377404498153311,
1.4328592945102467
],
[
0.5415026899818884,
2.8132213494459934,
1.4328592941609493
]
] |
[
[
3.789813312977005,
0,
-1.4322370053151041
],
[
-0.5412675176831503,
3.7509617992613244,
-1.4322370060136993
],
[
0,
0,
5.7301926
]
] |
[
69,
14,
14,
45,
45
] |
[
1,
1,
1
] | -1.109267
| 0
| 0
| 139
| 139
|
[
"Tm",
"Si",
"Rh"
] |
mp-1226566
|
mp-1226566
|
CeOsRu
|
# generated using pymatgen
data_CeOsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39063587
_cell_length_b 5.39063587
_cell_length_c 5.39063587
_cell_angle_alpha 122.19245682
_cell_angle_beta 118.08595436
_cell_angle_gamma 89.79599867
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeOsRu
_chemical_formula_sum 'Ce2 Os2 Ru2'
_cell_volume 110.35352873
_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 0.12546000 0.87546000 0.25000000 1
Ce Ce1 1 0.87454000 0.12454000 0.75000000 1
Os Os2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.50000000 0.00000000 0.00000000 1
Ru Ru4 1 0.50000000 0.50000000 0.00000000 1
Ru Ru5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CeOsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21102000
_cell_length_b 5.54583200
_cell_length_c 7.63707000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeOsRu
_chemical_formula_sum 'Ce4 Os4 Ru4'
_cell_volume 220.70705782
_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 0.50000000 0.25000000 0.62454000 1.0
Ce Ce1 1 0.50000000 0.75000000 0.37546000 1.0
Ce Ce2 1 0.00000000 0.75000000 0.12454000 1.0
Ce Ce3 1 0.00000000 0.25000000 0.87546000 1.0
Os Os4 1 0.75000000 0.25000000 0.25000000 1.0
Os Os5 1 0.25000000 0.25000000 0.25000000 1.0
Os Os6 1 0.25000000 0.75000000 0.75000000 1.0
Os Os7 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru8 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru9 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru10 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru11 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
4.583676623865087,
1.6807337614843536,
7.869883430927103
],
[
1.5532673366989749,
2.8067275550221704,
2.5773346615351027
],
[
6.1369439605640626,
4.487461316506525,
7.751900157684608
],
[
3.855995273273254,
4.487461316506525,
6.492552924794415
],
[
3.0684719802820304,
2.2437306582532623,
5.223609046231102
],
[
3.8559952732732543,
4.487461316506525,
3.7972349900168183
]
] |
[
[
4.561897374581616,
0,
2.5186944657803862
],
[
1.5750465859824465,
4.487461316506525,
2.537887757126625
],
[
0,
0,
5.390635869555194
]
] |
[
58,
58,
76,
76,
44,
44
] |
[
1,
1,
1
] | -0.270781
| 0
| 0
| 74
| 74
|
[
"Ce",
"Os",
"Ru"
] |
mp-754295
|
mp-754295
|
Li3FeOF4
|
# generated using pymatgen
data_Li3FeOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29856269
_cell_length_b 7.49639278
_cell_length_c 5.39980545
_cell_angle_alpha 106.91706056
_cell_angle_beta 94.55849247
_cell_angle_gamma 110.67773419
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3FeOF4
_chemical_formula_sum 'Li6 Fe2 O2 F8'
_cell_volume 187.96034705
_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 0.50977100 0.28405600 0.42609700 1
Li Li1 1 0.00976500 0.78405400 0.42608600 1
Li Li2 1 0.95058300 0.20510300 0.63005400 1
Li Li3 1 0.45059400 0.70510200 0.63005400 1
Li Li4 1 0.47299600 0.88039600 0.17821700 1
Li Li5 1 0.97297500 0.38038400 0.17821100 1
Fe Fe6 1 0.99099200 0.97659200 0.98463400 1
Fe Fe7 1 0.49097100 0.47659800 0.98467200 1
O O8 1 0.19535100 0.24473800 0.99359000 1
O O9 1 0.69537300 0.74475700 0.99358900 1
F F10 1 0.72676900 0.51043600 0.32222400 1
F F11 1 0.22677700 0.01043600 0.32221300 1
F F12 1 0.77241100 0.13999700 0.25644000 1
F F13 1 0.27241700 0.63999100 0.25643400 1
F F14 1 0.71546500 0.33836000 0.79375300 1
F F15 1 0.21547700 0.83834900 0.79374000 1
F F16 1 0.78330300 0.92275800 0.61574100 1
F F17 1 0.28330000 0.42276100 0.61574700 1
|
# generated using pymatgen
data_Li3FeOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91239772
_cell_length_b 3.74898101
_cell_length_c 6.90893759
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.93831354
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3FeOF4
_chemical_formula_sum 'Li6 Fe2 O2 F8'
_cell_volume 187.96034952
_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 0.70604100 0.50000000 0.57390850 1.0
Li Li1 1 0.34417325 0.50000000 0.36994600 1.0
Li Li2 1 0.64653850 0.00000000 0.82178600 1.0
Li Li3 1 0.20604100 0.00000000 0.57390850 1.0
Li Li4 1 0.84417325 0.00000000 0.36994600 1.0
Li Li5 1 0.14653850 0.50000000 0.82178600 1.0
Fe Fe6 1 0.53242350 0.50000000 0.01534700 1.0
Fe Fe7 1 0.03242350 0.00000000 0.01534700 1.0
O O8 1 0.05984125 0.50000000 0.00641050 1.0
O O9 1 0.55984125 0.00000000 0.00641050 1.0
F F10 1 0.76266550 0.00000000 0.67778150 1.0
F F11 1 0.58751475 0.50000000 0.74356300 1.0
F F12 1 0.44651175 0.50000000 0.20625350 1.0
F F13 1 0.29380025 0.00000000 0.38425600 1.0
F F14 1 0.26266550 0.50000000 0.67778150 1.0
F F15 1 0.08751475 0.00000000 0.74356300 1.0
F F16 1 0.94651175 0.00000000 0.20625350 1.0
F F17 1 0.79380025 0.50000000 0.38425600 1.0
|
[
[
1.826580947074367,
2.902771015828654,
3.548028982480034
],
[
4.305217271413645,
2.9028266532467786,
-1.1356720848514388
],
[
-0.1441173908467703,
1.8711672986928929,
5.285115398856027
],
[
2.334446229678769,
1.8711672986928929,
0.6014559258413044
],
[
1.7481765729151852,
4.1565349435370065,
-1.3806625736240148
],
[
-0.7303437857219144,
4.1565652912196205,
3.303066215031779
],
[
0.028493659237542986,
0.07772041517333604,
0.13447756263996888
],
[
2.5072558776635865,
0.07752821318345023,
2.94715823184
],
[
3.98209354143511,
0.03242144092549046,
4.146184686602579
],
[
1.503365280365902,
0.0324264988725923,
1.3333766156901925
],
[
0.6416225970173461,
3.4281551551817673,
2.093782099300613
],
[
3.120189520048421,
3.428210792599892,
4.906485012936066
],
[
0.3461763746957706,
3.7608871473568777,
4.852769054010861
],
[
2.824758470928247,
3.760917495039491,
0.16912828040657454
],
[
1.1935878228355816,
1.0431864159999378,
4.1034828891872825
],
[
3.6721328134299354,
1.043252169312267,
-0.5801201754746902
],
[
0.6700754603896465,
1.9435616955675485,
-0.4301759239006097
],
[
3.1487147926979517,
1.9435313478849348,
2.3825106314029254
]
] |
[
[
4.957236300249684,
0,
-1.8709823204260543
],
[
-1.0517457604520892,
5.057947102260581,
-1.5712736438808335
],
[
0,
0,
7.49639278
]
] |
[
3,
3,
3,
3,
3,
3,
26,
26,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.762872
| 2.388
| 0.066006
| 8
| 8
|
[
"F",
"Fe",
"Li",
"O"
] |
mp-12678
|
mp-12678
|
TaMn2
|
# generated using pymatgen
data_TaMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80771584
_cell_length_b 4.80771584
_cell_length_c 7.90994500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999773
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMn2
_chemical_formula_sum 'Ta4 Mn8'
_cell_volume 158.33673529
_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
Ta Ta0 1 0.33333300 0.66666700 0.06339400 1
Ta Ta1 1 0.66666700 0.33333300 0.56339400 1
Ta Ta2 1 0.66666700 0.33333300 0.93660600 1
Ta Ta3 1 0.33333300 0.66666700 0.43660600 1
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1
Mn Mn6 1 0.82814500 0.65628900 0.25000000 1
Mn Mn7 1 0.17185500 0.82814500 0.75000000 1
Mn Mn8 1 0.65628900 0.82814500 0.75000000 1
Mn Mn9 1 0.34371100 0.17185500 0.25000000 1
Mn Mn10 1 0.82814500 0.17185500 0.25000000 1
Mn Mn11 1 0.17185500 0.34371100 0.75000000 1
|
# generated using pymatgen
data_TaMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80771584
_cell_length_b 4.80771584
_cell_length_c 7.90994500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMn2
_chemical_formula_sum 'Ta4 Mn8'
_cell_volume 158.33673198
_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
Ta Ta0 1 0.33333333 0.66666667 0.06339400 1.0
Ta Ta1 1 0.66666667 0.33333333 0.56339400 1.0
Ta Ta2 1 0.66666667 0.33333333 0.93660600 1.0
Ta Ta3 1 0.33333333 0.66666667 0.43660600 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.82814450 0.65628900 0.25000000 1.0
Mn Mn7 1 0.17185550 0.82814450 0.75000000 1.0
Mn Mn8 1 0.65628900 0.82814450 0.75000000 1.0
Mn Mn9 1 0.34371100 0.17185550 0.25000000 1.0
Mn Mn10 1 0.82814450 0.17185550 0.25000000 1.0
Mn Mn11 1 0.17185550 0.34371100 0.75000000 1.0
|
[
[
2.4038580024788607,
1.3878680013325497,
7.408501946670001
],
[
-3.2595097010211866e-16,
2.7757360026651,
3.453529446670001
],
[
-3.2595097010211866e-16,
2.7757360026651,
0.5014430533300003
],
[
2.4038580024788607,
1.3878680013325497,
4.45641555333
],
[
0,
0,
0
],
[
0,
0,
3.9549725
],
[
-1.1645105475728443,
3.4480636742866295,
5.93245875
],
[
2.403858002478861,
2.732531671783617,
1.9774862500000003
],
[
1.2393474549060162,
0.7155403297110201,
1.9774862500000003
],
[
1.1645105475728446,
3.44806367428663,
5.932458750000001
],
[
-1.1859912926210556e-15,
1.4310723322140324,
5.93245875
],
[
3.5683685500517046,
0.7155403297110199,
1.977486250000001
]
] |
[
[
4.807716004957721,
0,
1.3619151017466356e-15
],
[
-2.40385800247886,
4.16360400399765,
2.943876907333015e-16
],
[
0,
0,
7.909945
]
] |
[
73,
73,
73,
73,
25,
25,
25,
25,
25,
25,
25,
25
] |
[
1,
1,
1
] | -0.223572
| 0
| 0
| 194
| 194
|
[
"Ta",
"Mn"
] |
mp-972882
|
mp-972882
|
Sc2CdAg
|
# generated using pymatgen
data_Sc2CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94605779
_cell_length_b 4.94605779
_cell_length_c 4.94605779
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CdAg
_chemical_formula_sum 'Sc2 Cd1 Ag1'
_cell_volume 85.55838141
_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 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sc2CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99478201
_cell_length_b 6.99478201
_cell_length_c 6.99478201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CdAg
_chemical_formula_sum 'Sc8 Cd4 Ag4'
_cell_volume 342.23352665
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.283411694725919,
3.0288294559544577,
7.419086685
],
[
1.4278038982419723,
1.0096098186514852,
2.473028895
],
[
0,
0,
0
],
[
2.855607796483946,
2.0192196373029714,
4.946057789999999
]
] |
[
[
4.283411694725918,
0,
2.473028895
],
[
1.4278038982419727,
4.0384392746059445,
2.473028895
],
[
0,
0,
4.946057789999999
]
] |
[
21,
21,
48,
47
] |
[
1,
1,
1
] | -0.274912
| 0
| 0.013676
| 225
| 225
|
[
"Sc",
"Cd",
"Ag"
] |
mp-867896
|
mp-867896
|
ScZnCu2
|
# generated using pymatgen
data_ScZnCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39444237
_cell_length_b 4.39444237
_cell_length_c 4.39444237
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZnCu2
_chemical_formula_sum 'Sc1 Zn1 Cu2'
_cell_volume 60.00622728
_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 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_ScZnCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21468000
_cell_length_b 6.21468000
_cell_length_c 6.21468000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZnCu2
_chemical_formula_sum 'Sc4 Zn4 Cu8'
_cell_volume 240.02490896
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.537132485257798,
1.7940235850944677,
4.39444237
],
[
0,
0,
0
],
[
1.268566242628899,
0.8970117925472341,
2.1972211850000014
],
[
3.8056987278866967,
2.691035377641701,
6.591663555
]
] |
[
[
3.805698727886696,
0,
2.1972211849999996
],
[
1.2685662426288995,
3.588047170188933,
2.1972211849999996
],
[
0,
0,
4.39444237
]
] |
[
21,
30,
29,
29
] |
[
1,
1,
1
] | -0.255376
| 0
| 0
| 225
| 225
|
[
"Sc",
"Zn",
"Cu"
] |
mp-20710
|
mp-20710
|
CeSiNi
|
# generated using pymatgen
data_CeSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57856241
_cell_length_b 7.57856241
_cell_length_c 7.57856241
_cell_angle_alpha 149.31120713
_cell_angle_beta 149.31120713
_cell_angle_gamma 43.95342545
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiNi
_chemical_formula_sum 'Ce2 Si2 Ni2'
_cell_volume 113.05874758
_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 0.74980300 0.74980300 0.00000000 1
Ce Ce1 1 0.49980300 0.99980300 0.50000000 1
Si Si2 1 0.33167000 0.33167000 0.00000000 1
Si Si3 1 0.08167000 0.58167000 0.50000000 1
Ni Ni4 1 0.91452700 0.41452700 0.50000000 1
Ni Ni5 1 0.16452700 0.16452700 0.00000000 1
|
# generated using pymatgen
data_CeSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01088400
_cell_length_b 4.01088400
_cell_length_c 14.05574800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiNi
_chemical_formula_sum 'Ce4 Si4 Ni4'
_cell_volume 226.11749519
_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 0.50000000 0.00000000 0.24980300 1.0
Ce Ce1 1 0.00000000 0.00000000 0.49980300 1.0
Ce Ce2 1 0.00000000 0.50000000 0.74980300 1.0
Ce Ce3 1 0.50000000 0.50000000 0.99980300 1.0
Si Si4 1 0.00000000 0.50000000 0.33167000 1.0
Si Si5 1 0.00000000 0.00000000 0.08167000 1.0
Si Si6 1 0.50000000 0.00000000 0.83167000 1.0
Si Si7 1 0.50000000 0.50000000 0.58167000 1.0
Ni Ni8 1 0.50000000 0.50000000 0.41452700 1.0
Ni Ni9 1 0.00000000 0.50000000 0.16452700 1.0
Ni Ni10 1 0.00000000 0.00000000 0.91452700 1.0
Ni Ni11 1 0.50000000 0.00000000 0.66452700 1.0
|
[
[
2.681795525828355,
2.891934994677511,
2.1946710066316446
],
[
1.6420089019483224,
3.8561665977377517,
5.983952211710975
],
[
1.1862730904670835,
1.27922678314796,
4.3231199759059615
],
[
0.1464864665870505,
2.243458386208201,
0.5338387709852914
],
[
3.4165783083520074,
1.5988001348870093,
4.872430581421894
],
[
0.5884582650082244,
0.634568531826769,
2.1445109906710895
]
] |
[
[
3.8679066672238154,
0,
-1.0613616143285238
],
[
-0.29123982829631684,
3.8569264122409637,
-1.0613616140112052
],
[
0,
0,
7.57856241
]
] |
[
58,
58,
14,
14,
28,
28
] |
[
1,
1,
1
] | -0.72097
| 0
| 0
| 109
| 109
|
[
"Ce",
"Ni",
"Si"
] |
mp-1103522
|
mp-1103522
|
Ga5W2
|
# generated using pymatgen
data_Ga5W2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17998400
_cell_length_b 9.17998400
_cell_length_c 2.73462500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga5W2
_chemical_formula_sum 'Ga10 W4'
_cell_volume 230.45260853
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.00000000 0.00000000 1
Ga Ga1 1 0.00000000 0.50000000 0.00000000 1
Ga Ga2 1 0.55971700 0.70094100 0.00000000 1
Ga Ga3 1 0.44028300 0.29905900 0.00000000 1
Ga Ga4 1 0.05971700 0.79905900 0.00000000 1
Ga Ga5 1 0.94028300 0.20094100 0.00000000 1
Ga Ga6 1 0.29905900 0.55971700 0.00000000 1
Ga Ga7 1 0.70094100 0.44028300 0.00000000 1
Ga Ga8 1 0.20094100 0.05971700 0.00000000 1
Ga Ga9 1 0.79905900 0.94028300 0.00000000 1
W W10 1 0.67932900 0.17932900 0.50000000 1
W W11 1 0.32067100 0.82067100 0.50000000 1
W W12 1 0.17932900 0.32067100 0.50000000 1
W W13 1 0.82067100 0.67932900 0.50000000 1
|
# generated using pymatgen
data_Ga5W2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17998400
_cell_length_b 9.17998400
_cell_length_c 2.73462500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga5W2
_chemical_formula_sum 'Ga10 W4'
_cell_volume 230.45260853
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga1 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga2 1 0.70094100 0.55971700 0.00000000 1.0
Ga Ga3 1 0.29905900 0.44028300 0.00000000 1.0
Ga Ga4 1 0.79905900 0.05971700 0.00000000 1.0
Ga Ga5 1 0.20094100 0.94028300 0.00000000 1.0
Ga Ga6 1 0.55971700 0.29905900 0.00000000 1.0
Ga Ga7 1 0.44028300 0.70094100 0.00000000 1.0
Ga Ga8 1 0.05971700 0.20094100 0.00000000 1.0
Ga Ga9 1 0.94028300 0.79905900 0.00000000 1.0
W W10 1 0.17932900 0.67932900 0.50000000 1.0
W W11 1 0.82067100 0.32067100 0.50000000 1.0
W W12 1 0.32067100 0.17932900 0.50000000 1.0
W W13 1 0.67932900 0.82067100 0.50000000 1.0
|
[
[
-2.8105595054559786e-16,
4.589992,
2.8105595054559786e-16
],
[
3.5950352673574085e-32,
6.462063328936629e-33,
4.589992
],
[
-3.1462358694306077e-16,
5.138193104528,
6.4346271649440006
],
[
-2.474883141481349e-16,
4.041790895471999,
2.745356835056
],
[
-3.356763639746285e-17,
0.548201104528,
7.335348835056
],
[
2.7346249999999994,
8.631782895472,
1.844635164944001
],
[
-1.6810462302843193e-16,
2.7453568350560005,
5.138193104528
],
[
2.7346249999999994,
6.434627164944,
4.041790895472
],
[
2.734625,
1.8446351649440003,
0.5482011045280003
],
[
-4.491605735740296e-16,
7.335348835056,
8.631782895472
],
[
1.3673124999999995,
6.236229350735999,
1.6462373507360002
],
[
1.3673124999999997,
2.943754649264,
7.533746649264
],
[
1.3673125,
1.6462373507359997,
2.9437546492639997
],
[
1.3673124999999995,
7.533746649264,
6.236229350736
]
] |
[
[
2.734625,
0,
1.6744748765591653e-16
],
[
-5.621119010911957e-16,
9.179984,
5.621119010911957e-16
],
[
0,
0,
9.179984
]
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
74,
74,
74,
74
] |
[
1,
1,
1
] | 0.058191
| 0
| 0.058191
| 127
| 127
|
[
"Ga",
"W"
] |
mp-1184199
|
mp-1184199
|
Eu2AgPb
|
# generated using pymatgen
data_Eu2AgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55400698
_cell_length_b 5.55400698
_cell_length_c 5.55400698
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2AgPb
_chemical_formula_sum 'Eu2 Ag1 Pb1'
_cell_volume 121.14465748
_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 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Eu2AgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85455200
_cell_length_b 7.85455200
_cell_length_c 7.85455200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2AgPb
_chemical_formula_sum 'Eu8 Ag4 Pb4'
_cell_volume 484.57862930
_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
Eu Eu0 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.25000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb12 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.60330371249203,
1.1337069274046812,
2.77700349
],
[
4.80991113747609,
3.4011207822140435,
8.331010469999999
],
[
0,
0,
0
],
[
3.20660742498406,
2.2674138548093623,
5.554006979999999
]
] |
[
[
4.80991113747609,
0,
2.7770034900000002
],
[
1.60330371249203,
4.534827709618725,
2.77700349
],
[
0,
0,
5.554006979999999
]
] |
[
63,
63,
47,
82
] |
[
1,
1,
1
] | -0.445614
| 0
| 0
| 225
| 225
|
[
"Ag",
"Eu",
"Pb"
] |
mp-1104372
|
mp-1104372
|
Nb6Zn7
|
# generated using pymatgen
data_Nb6Zn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09842339
_cell_length_b 5.09842400
_cell_length_c 9.63255029
_cell_angle_alpha 74.65410495
_cell_angle_beta 74.65410557
_cell_angle_gamma 59.99999605
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6Zn7
_chemical_formula_sum 'Nb6 Zn7'
_cell_volume 206.46938539
_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 0.83551200 0.83551200 0.49346500 1
Nb Nb1 1 0.16448800 0.16448800 0.50653500 1
Nb Nb2 1 0.64999200 0.64999200 0.05002300 1
Nb Nb3 1 0.35000800 0.35000800 0.94997700 1
Nb Nb4 1 0.54487100 0.54487100 0.36538700 1
Nb Nb5 1 0.45512900 0.45512900 0.63461300 1
Zn Zn6 1 0.00000000 0.00000000 0.00000000 1
Zn Zn7 1 0.90658700 0.90658700 0.77263800 1
Zn Zn8 1 0.41418700 0.90658700 0.77263800 1
Zn Zn9 1 0.90658700 0.41418700 0.77263800 1
Zn Zn10 1 0.09341300 0.09341300 0.22736200 1
Zn Zn11 1 0.58581300 0.09341300 0.22736200 1
Zn Zn12 1 0.09341300 0.58581300 0.22736200 1
|
# generated using pymatgen
data_Nb6Zn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09842339
_cell_length_b 5.09842339
_cell_length_c 27.51531301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6Zn7
_chemical_formula_sum 'Nb18 Zn21'
_cell_volume 619.40810692
_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
Nb Nb0 1 0.33333333 0.66666667 0.83115467 1.0
Nb Nb1 1 0.00000000 0.00000000 0.83551200 1.0
Nb Nb2 1 0.66666667 0.33333333 0.68334067 1.0
Nb Nb3 1 0.66666667 0.33333333 0.98332600 1.0
Nb Nb4 1 0.66666667 0.33333333 0.78846200 1.0
Nb Nb5 1 0.66666667 0.33333333 0.87820467 1.0
Nb Nb6 1 0.00000000 0.00000000 0.16448800 1.0
Nb Nb7 1 0.66666667 0.33333333 0.16884533 1.0
Nb Nb8 1 0.33333333 0.66666667 0.01667400 1.0
Nb Nb9 1 0.33333333 0.66666667 0.31665933 1.0
Nb Nb10 1 0.33333333 0.66666667 0.12179533 1.0
Nb Nb11 1 0.33333333 0.66666667 0.21153800 1.0
Nb Nb12 1 0.66666667 0.33333333 0.49782133 1.0
Nb Nb13 1 0.33333333 0.66666667 0.50217867 1.0
Nb Nb14 1 0.00000000 0.00000000 0.35000733 1.0
Nb Nb15 1 0.00000000 0.00000000 0.64999267 1.0
Nb Nb16 1 0.00000000 0.00000000 0.45512867 1.0
Nb Nb17 1 0.00000000 0.00000000 0.54487133 1.0
Zn Zn18 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn19 1 0.66159867 0.83079933 0.92421233 1.0
Zn Zn20 1 0.16920067 0.83079933 0.92421233 1.0
Zn Zn21 1 0.16920067 0.33840133 0.92421233 1.0
Zn Zn22 1 0.67173467 0.83586733 0.74245433 1.0
Zn Zn23 1 0.16413267 0.83586733 0.74245433 1.0
Zn Zn24 1 0.16413267 0.32826533 0.74245433 1.0
Zn Zn25 1 0.66666667 0.33333333 0.33333333 1.0
Zn Zn26 1 0.32826533 0.16413267 0.25754567 1.0
Zn Zn27 1 0.83586733 0.16413267 0.25754567 1.0
Zn Zn28 1 0.83586733 0.67173467 0.25754567 1.0
Zn Zn29 1 0.33840133 0.16920067 0.07578767 1.0
Zn Zn30 1 0.83079933 0.16920067 0.07578767 1.0
Zn Zn31 1 0.83079933 0.66159867 0.07578767 1.0
Zn Zn32 1 0.33333333 0.66666667 0.66666667 1.0
Zn Zn33 1 0.99493200 0.49746600 0.59087900 1.0
Zn Zn34 1 0.50253400 0.49746600 0.59087900 1.0
Zn Zn35 1 0.50253400 0.00506800 0.59087900 1.0
Zn Zn36 1 0.00506800 0.50253400 0.40912100 1.0
Zn Zn37 1 0.49746600 0.50253400 0.40912100 1.0
Zn Zn38 1 0.49746600 0.99493200 0.40912100 1.0
|
[
[
1.1826398196984773,
0.7171002653952924,
5.323103066866772
],
[
6.007184481761066,
3.642489889481003,
7.007997912068729
],
[
2.5164960241052516,
1.525891430927942,
10.095215556376266
],
[
4.673328277354291,
2.8336987239483524,
2.2358854225592353
],
[
3.27229754449898,
1.9841759075986936,
7.341130313692295
],
[
3.9175267569605623,
2.375414247277601,
4.989970665243206
],
[
0,
0,
0
],
[
0.6716230574722403,
0.4072423951374597,
2.4421556145405123
],
[
1.7909372974863647,
2.553904587398547,
3.106538741312799
],
[
3.092578303496794,
0.4072423951374592,
3.106538847000063
],
[
6.518201243987302,
3.9523477597388355,
9.888945364394989
],
[
5.398887003973178,
1.8056855674777472,
9.224562237622699
],
[
4.097245997962748,
3.9523477597388355,
9.224562131935437
]
] |
[
[
4.916643472836219,
0,
1.3492754517862544
],
[
2.2731808286233237,
4.359590154876295,
1.3492752371492465
],
[
0,
0,
9.63255029
]
] |
[
41,
41,
41,
41,
41,
41,
30,
30,
30,
30,
30,
30,
30
] |
[
1,
1,
1
] | -0.137138
| 0
| 0
| 166
| 166
|
[
"Nb",
"Zn"
] |
mp-30545
|
mp-30545
|
Mg2VO4
|
# generated using pymatgen
data_Mg2VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99599964
_cell_length_b 5.99699903
_cell_length_c 5.92843009
_cell_angle_alpha 60.36575653
_cell_angle_beta 60.38330377
_cell_angle_gamma 59.24820650
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2VO4
_chemical_formula_sum 'Mg4 V2 O8'
_cell_volume 150.69547936
_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
Mg Mg0 1 0.49999400 0.99996500 0.49997400 1
Mg Mg1 1 0.99996600 0.49999300 0.50007400 1
Mg Mg2 1 0.50006500 0.49996500 0.99996700 1
Mg Mg3 1 0.49996500 0.50006300 0.50000900 1
V V4 1 0.12503000 0.12501200 0.12497100 1
V V5 1 0.87502300 0.87505800 0.87493200 1
O O6 1 0.74484400 0.74468700 0.75606500 1
O O7 1 0.25536500 0.25513500 0.74558500 1
O O8 1 0.24392100 0.74556700 0.25514500 1
O O9 1 0.74556700 0.24391900 0.25537600 1
O O10 1 0.75606600 0.25437300 0.74486000 1
O O11 1 0.25437600 0.75606400 0.74470300 1
O O12 1 0.25513400 0.25536100 0.24392100 1
O O13 1 0.74468500 0.74483900 0.25441900 1
|
# generated using pymatgen
data_Mg2VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44782288
_cell_length_b 8.44782288
_cell_length_c 8.44782288
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2VO4
_chemical_formula_sum 'Mg16 V8 O32'
_cell_volume 602.88489057
_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
Mg Mg0 1 0.37500000 0.87500000 0.12500000 1.0
Mg Mg1 1 0.37500000 0.12500000 0.87500000 1.0
Mg Mg2 1 0.12500000 0.87500000 0.37500000 1.0
Mg Mg3 1 0.12500000 0.62500000 0.12500000 1.0
Mg Mg4 1 0.37500000 0.37500000 0.62500000 1.0
Mg Mg5 1 0.37500000 0.62500000 0.37500000 1.0
Mg Mg6 1 0.12500000 0.37500000 0.87500000 1.0
Mg Mg7 1 0.12500000 0.12500000 0.62500000 1.0
Mg Mg8 1 0.87500000 0.87500000 0.62500000 1.0
Mg Mg9 1 0.87500000 0.12500000 0.37500000 1.0
Mg Mg10 1 0.62500000 0.87500000 0.87500000 1.0
Mg Mg11 1 0.62500000 0.62500000 0.62500000 1.0
Mg Mg12 1 0.87500000 0.37500000 0.12500000 1.0
Mg Mg13 1 0.87500000 0.62500000 0.87500000 1.0
Mg Mg14 1 0.62500000 0.37500000 0.37500000 1.0
Mg Mg15 1 0.62500000 0.12500000 0.12500000 1.0
V V16 1 0.25000000 0.75000000 0.75000000 1.0
V V17 1 0.50000000 0.50000000 0.00000000 1.0
V V18 1 0.25000000 0.25000000 0.25000000 1.0
V V19 1 0.50000000 0.00000000 0.50000000 1.0
V V20 1 0.75000000 0.75000000 0.25000000 1.0
V V21 1 0.00000000 0.50000000 0.50000000 1.0
V V22 1 0.75000000 0.25000000 0.75000000 1.0
V V23 1 0.00000000 0.00000000 0.00000000 1.0
O O24 1 0.37352117 0.37352117 0.87352117 1.0
O O25 1 0.37647883 0.62352117 0.62352117 1.0
O O26 1 0.62352117 0.62352117 0.37647883 1.0
O O27 1 0.62352117 0.37647883 0.62352117 1.0
O O28 1 0.12647883 0.62647883 0.37352117 1.0
O O29 1 0.12647883 0.87352117 0.12647883 1.0
O O30 1 0.37647883 0.87647883 0.87647883 1.0
O O31 1 0.37352117 0.62647883 0.12647883 1.0
O O32 1 0.37352117 0.87352117 0.37352117 1.0
O O33 1 0.37647883 0.12352117 0.12352117 1.0
O O34 1 0.62352117 0.12352117 0.87647883 1.0
O O35 1 0.62352117 0.87647883 0.12352117 1.0
O O36 1 0.12647883 0.12647883 0.87352117 1.0
O O37 1 0.12647883 0.37352117 0.62647883 1.0
O O38 1 0.37647883 0.37647883 0.37647883 1.0
O O39 1 0.37352117 0.12647883 0.62647883 1.0
O O40 1 0.87352117 0.37352117 0.37352117 1.0
O O41 1 0.87647883 0.62352117 0.12352117 1.0
O O42 1 0.12352117 0.62352117 0.87647883 1.0
O O43 1 0.12352117 0.37647883 0.12352117 1.0
O O44 1 0.62647883 0.62647883 0.87352117 1.0
O O45 1 0.62647883 0.87352117 0.62647883 1.0
O O46 1 0.87647883 0.87647883 0.37647883 1.0
O O47 1 0.87352117 0.62647883 0.62647883 1.0
O O48 1 0.87352117 0.87352117 0.87352117 1.0
O O49 1 0.87647883 0.12352117 0.62352117 1.0
O O50 1 0.12352117 0.12352117 0.37647883 1.0
O O51 1 0.12352117 0.87647883 0.62352117 1.0
O O52 1 0.62647883 0.12647883 0.37352117 1.0
O O53 1 0.62647883 0.37352117 0.12647883 1.0
O O54 1 0.87647883 0.37647883 0.87647883 1.0
O O55 1 0.87352117 0.12647883 0.12647883 1.0
|
[
[
2.576812118326525,
0.00032673170152352224,
1.5332153274442435
],
[
-1.6675548587998903,
4.8764316324952315,
0.0684318719959469
],
[
2.5765529377774046,
0.00001462977768002842,
4.531155834520733
],
[
1.7432424655554604,
2.4381158461001347,
3.0661011842327737
],
[
3.467064004988006,
3.04780695432779,
0.10233876330333673
],
[
0.018706956774387974,
1.8286588143153617,
0.033740159084919015
],
[
0.056835619566335135,
3.6789209336717446,
0.10300459075823072
],
[
2.5969989737662127,
3.627770354309382,
-1.425959115278826
],
[
2.6368794240682236,
3.6836170923070717,
-4.365021020522592
],
[
0.05188527809779229,
3.68250035261082,
-2.8947286822630396
],
[
0.849074915760185,
1.1933070760367253,
4.501806396015968
],
[
3.434417576623175,
1.1940678244760932,
3.0316050264792493
],
[
3.429298527144898,
1.1976131072672491,
0.033395202901875726
],
[
0.8887907849240532,
1.2486856611486494,
1.5626287067076974
]
] |
[
[
5.1537858744292295,
0,
-2.929574692822241
],
[
-1.6677851244287272,
4.876592560049714,
-2.9297817519432137
],
[
0,
0,
5.995941426164861
]
] |
[
12,
12,
12,
12,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.798131
| 0.0081
| 0.056377
| 227
| 227
|
[
"Mg",
"O",
"V"
] |
mp-1226514
|
mp-1226514
|
InCuSe2
|
# generated using pymatgen
data_InCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14048235
_cell_length_b 4.14906900
_cell_length_c 6.82263679
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.21083646
_cell_angle_gamma 59.93136660
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuSe2
_chemical_formula_sum 'In1 Cu1 Se2'
_cell_volume 101.43311935
_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
In In0 1 0.33506400 0.33246800 0.63924100 1
Cu Cu1 1 0.66576700 0.66711700 0.08017200 1
Se Se2 1 0.66603500 0.66698300 0.45576800 1
Se Se3 1 0.33313500 0.33343200 0.01441900 1
|
# generated using pymatgen
data_InCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14477543
_cell_length_b 4.14477543
_cell_length_c 6.82263679
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuSe2
_chemical_formula_sum 'In1 Cu1 Se2'
_cell_volume 101.50440555
_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
In In0 1 0.33333333 0.66666667 0.63924100 1.0
Cu Cu1 1 0.66666667 0.33333333 0.08017200 1.0
Se Se2 1 0.66666667 0.33333333 0.45576800 1.0
Se Se3 1 0.33333333 0.66666667 0.01441900 1.0
|
[
[
4.14007156766258,
2.3969097037251257,
4.340968031899138
],
[
2.0645614290316754,
1.195287851091535,
0.5368407622078523
],
[
2.0653925046805823,
1.1957690054036862,
3.099391766717166
],
[
4.134090723032845,
2.3934446745368696,
0.07806385788230513
]
] |
[
[
4.140453818107309,
0,
-0.015236072860366753
],
[
2.0616032632949004,
3.590703822026698,
-0.015236072860366512
],
[
0,
0,
6.82263679
]
] |
[
49,
29,
34,
34
] |
[
1,
1,
1
] | -0.608258
| 0
| 0.060355
| 156
| 156
|
[
"Cu",
"In",
"Se"
] |
mp-554868
|
mp-554868
|
Al(MoS2)4
|
# generated using pymatgen
data_Al(MoS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90796030
_cell_length_b 6.90796030
_cell_length_c 6.90796026
_cell_angle_alpha 60.68754366
_cell_angle_beta 60.68754366
_cell_angle_gamma 60.68753830
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al(MoS2)4
_chemical_formula_sum 'Al1 Mo4 S8'
_cell_volume 236.71329235
_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 0.99757300 0.99757300 0.99757300 1
Mo Mo1 1 0.18681500 0.60070000 0.60070000 1
Mo Mo2 1 0.59514200 0.59514200 0.59514200 1
Mo Mo3 1 0.60070000 0.18681500 0.60070000 1
Mo Mo4 1 0.60070000 0.60070000 0.18681500 1
S S5 1 0.36483400 0.36483400 0.36483400 1
S S6 1 0.35978000 0.89889500 0.35978000 1
S S7 1 0.35978000 0.35978000 0.89889500 1
S S8 1 0.86001400 0.86001400 0.40012400 1
S S9 1 0.86162700 0.86162700 0.86162700 1
S S10 1 0.40012400 0.86001400 0.86001400 1
S S11 1 0.86001400 0.40012400 0.86001400 1
S S12 1 0.89889500 0.35978000 0.35978000 1
|
# generated using pymatgen
data_Al(MoS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97962427
_cell_length_b 6.97962427
_cell_length_c 16.83252118
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al(MoS2)4
_chemical_formula_sum 'Al3 Mo12 S24'
_cell_volume 710.13985964
_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
Al Al0 1 0.33333333 0.66666667 0.66423967 1.0
Al Al1 1 0.00000000 0.00000000 0.99757300 1.0
Al Al2 1 0.66666667 0.33333333 0.33090633 1.0
Mo Mo3 1 0.05741000 0.52870500 0.12940500 1.0
Mo Mo4 1 0.33333333 0.66666667 0.26180867 1.0
Mo Mo5 1 0.47129500 0.52870500 0.12940500 1.0
Mo Mo6 1 0.47129500 0.94259000 0.12940500 1.0
Mo Mo7 1 0.72407667 0.86203833 0.46273833 1.0
Mo Mo8 1 0.00000000 0.00000000 0.59514200 1.0
Mo Mo9 1 0.13796167 0.86203833 0.46273833 1.0
Mo Mo10 1 0.13796167 0.27592333 0.46273833 1.0
Mo Mo11 1 0.39074333 0.19537167 0.79607167 1.0
Mo Mo12 1 0.66666667 0.33333333 0.92847533 1.0
Mo Mo13 1 0.80462833 0.19537167 0.79607167 1.0
Mo Mo14 1 0.80462833 0.60925667 0.79607167 1.0
S S15 1 0.33333333 0.66666667 0.03150067 1.0
S S16 1 0.15362833 0.84637167 0.20615167 1.0
S S17 1 0.15362833 0.30725667 0.20615167 1.0
S S18 1 0.48663000 0.97326000 0.37338400 1.0
S S19 1 0.33333333 0.66666667 0.52829367 1.0
S S20 1 0.02674000 0.51337000 0.37338400 1.0
S S21 1 0.48663000 0.51337000 0.37338400 1.0
S S22 1 0.69274333 0.84637167 0.20615167 1.0
S S23 1 0.00000000 0.00000000 0.36483400 1.0
S S24 1 0.82029500 0.17970500 0.53948500 1.0
S S25 1 0.82029500 0.64059000 0.53948500 1.0
S S26 1 0.15329667 0.30659333 0.70671733 1.0
S S27 1 0.00000000 0.00000000 0.86162700 1.0
S S28 1 0.69340667 0.84670333 0.70671733 1.0
S S29 1 0.15329667 0.84670333 0.70671733 1.0
S S30 1 0.35941000 0.17970500 0.53948500 1.0
S S31 1 0.66666667 0.33333333 0.69816733 1.0
S S32 1 0.48696167 0.51303833 0.87281833 1.0
S S33 1 0.48696167 0.97392333 0.87281833 1.0
S S34 1 0.81996333 0.63992667 0.04005067 1.0
S S35 1 0.66666667 0.33333333 0.19496033 1.0
S S36 1 0.36007333 0.18003667 0.04005067 1.0
S S37 1 0.81996333 0.18003667 0.04005067 1.0
S S38 1 0.02607667 0.51303833 0.87281833 1.0
|
[
[
0.0194237701052151,
0.01380685528953841,
0.03318157649724678
],
[
4.015053424329001,
4.626092961937986,
6.858905095054167
],
[
3.240160163682454,
2.3031791589666426,
5.53515727133218
],
[
5.6887083787291575,
2.271560493247954,
6.858905095054166
],
[
3.195678369597251,
2.271560493247955,
8.31827026914932
],
[
5.083361500885568,
3.6133683752925876,
8.683893373486443
],
[
1.8764586699533514,
3.642119857218146,
6.929734071090069
],
[
5.123809681401332,
3.642119857218145,
5.028805900626511
],
[
1.120336168911698,
0.7963602985419698,
5.0907692389214985
],
[
1.107427004849187,
0.7871841726326054,
1.8918147031948185
],
[
2.030788091355335,
3.4126086212061364,
3.469189694085081
],
[
3.890476596565931,
0.7963602985419691,
3.4691896940850815
],
[
4.056514701801425,
0.5751718599294633,
6.929734071090069
]
] |
[
[
6.023484806484666,
0,
3.3819441586792136
],
[
1.9797167201801238,
5.688856732401589,
3.381944158679214
],
[
0,
0,
6.90796026
]
] |
[
13,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.141481
| 0.1277
| 0.025278
| 160
| 160
|
[
"Al",
"Mo",
"S"
] |
mp-1217563
|
mp-1217563
|
TbFe11W
|
# generated using pymatgen
data_TbFe11W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69543500
_cell_length_b 6.46278681
_cell_length_c 6.46278681
_cell_angle_alpha 97.94801307
_cell_angle_beta 111.30097760
_cell_angle_gamma 68.69902240
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFe11W
_chemical_formula_sum 'Tb1 Fe11 W1'
_cell_volume 170.23240985
_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 0.00617900 0.99382100 0.00617900 1
Fe Fe1 1 0.73059300 0.76940700 0.23059300 1
Fe Fe2 1 0.27299600 0.22700400 0.77299600 1
Fe Fe3 1 0.49846900 0.77779300 0.77473100 1
Fe Fe4 1 0.49846900 0.22526900 0.22220700 1
Fe Fe5 1 0.50108400 0.99867200 0.50083300 1
Fe Fe6 1 0.00107800 0.99867200 0.50083300 1
Fe Fe7 1 0.50108400 0.49916700 0.00132800 1
Fe Fe8 1 0.00107800 0.49916700 0.00132800 1
Fe Fe9 1 0.35596800 0.64403200 0.35596800 1
Fe Fe10 1 0.00019100 0.35838900 0.35877100 1
Fe Fe11 1 0.00019100 0.64122900 0.64161100 1
W W12 1 0.63262200 0.36737800 0.63262200 1
|
# generated using pymatgen
data_TbFe11W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69543500
_cell_length_b 8.48436400
_cell_length_c 8.54628000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFe11W
_chemical_formula_sum 'Tb2 Fe22 W2'
_cell_volume 340.46481943
_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 0.50000000 0.50000000 0.49382100 1.0
Tb Tb1 1 0.00000000 0.00000000 0.99382100 1.0
Fe Fe2 1 0.00000000 0.50000000 0.26940700 1.0
Fe Fe3 1 0.00000000 0.50000000 0.72700400 1.0
Fe Fe4 1 0.50000000 0.22373800 0.00153100 1.0
Fe Fe5 1 0.50000000 0.77626200 0.00153100 1.0
Fe Fe6 1 0.75000350 0.25024750 0.24891950 1.0
Fe Fe7 1 0.24999650 0.25024750 0.24891950 1.0
Fe Fe8 1 0.75000350 0.74975250 0.24891950 1.0
Fe Fe9 1 0.24999650 0.74975250 0.24891950 1.0
Fe Fe10 1 0.50000000 0.50000000 0.14403200 1.0
Fe Fe11 1 0.00000000 0.64142000 0.99980900 1.0
Fe Fe12 1 0.00000000 0.35858000 0.99980900 1.0
Fe Fe13 1 0.50000000 0.00000000 0.76940700 1.0
Fe Fe14 1 0.50000000 0.00000000 0.22700400 1.0
Fe Fe15 1 0.00000000 0.72373800 0.50153100 1.0
Fe Fe16 1 0.00000000 0.27626200 0.50153100 1.0
Fe Fe17 1 0.25000350 0.75024750 0.74891950 1.0
Fe Fe18 1 0.74999650 0.75024750 0.74891950 1.0
Fe Fe19 1 0.25000350 0.24975250 0.74891950 1.0
Fe Fe20 1 0.74999650 0.24975250 0.74891950 1.0
Fe Fe21 1 0.00000000 0.00000000 0.64403200 1.0
Fe Fe22 1 0.50000000 0.14142000 0.49980900 1.0
Fe Fe23 1 0.50000000 0.85858000 0.49980900 1.0
W W24 1 0.50000000 0.50000000 0.86737800 1.0
W W25 1 0.00000000 0.00000000 0.36737800 1.0
|
[
[
6.564290938098465,
5.98391803530054,
2.5526708180893225
],
[
3.8825201137820073,
4.632693839017773,
2.967925021477683
],
[
2.6874772107465876,
1.3668189036912723,
6.032896858823318
],
[
4.879775655162671,
4.683186972735043,
6.873011771279414
],
[
1.704875405329937,
1.356372256064339,
2.0902271168733404
],
[
2.2014101451941515,
6.0131265007980925,
4.048184855982822
],
[
4.388717268100442,
6.0131265007980925,
4.901022899238586
],
[
3.286049656920055,
3.005545680687835,
1.2663674305702186
],
[
5.473356779826346,
3.005545680687835,
2.119205473825982
],
[
1.4189557781349063,
3.8777955991176256,
2.8235367711943744
],
[
3.5956150065177166,
2.157904090126215,
3.7037610440815687
],
[
2.9814481022894217,
3.8609183926056407,
5.278938951417233
],
[
5.184087913214351,
2.212027960742067,
6.092529839337936
]
] |
[
[
4.374666741813481,
0,
1.7056965548701852
],
[
2.2032380039111508,
6.021122551546546,
0.81205841470252
],
[
0,
0,
6.462786447817447
]
] |
[
65,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
74
] |
[
1,
1,
1
] | -0.013132
| 0
| 0.008973
| 44
| 44
|
[
"Fe",
"Tb",
"W"
] |
mp-190
|
mp-190
|
ReO3
|
# generated using pymatgen
data_ReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79632400
_cell_length_b 3.79632400
_cell_length_c 3.79632400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReO3
_chemical_formula_sum 'Re1 O3'
_cell_volume 54.71290968
_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
Re Re0 1 0.00000000 0.00000000 0.00000000 1
O O1 1 0.00000000 0.50000000 0.00000000 1
O O2 1 0.00000000 0.00000000 0.50000000 1
O O3 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_ReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79632400
_cell_length_b 3.79632400
_cell_length_c 3.79632400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReO3
_chemical_formula_sum 'Re1 O3'
_cell_volume 54.71290968
_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
Re Re0 1 0.00000000 0.00000000 0.00000000 1.0
O O1 1 0.00000000 0.50000000 0.00000000 1.0
O O2 1 0.00000000 0.00000000 0.50000000 1.0
O O3 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.162289008781569e-16,
1.898162,
1.162289008781569e-16
],
[
0,
0,
1.898162
],
[
1.898162,
0,
1.162289008781569e-16
]
] |
[
[
3.796324,
0,
2.324578017563138e-16
],
[
-2.324578017563138e-16,
3.796324,
2.324578017563138e-16
],
[
0,
0,
3.796324
]
] |
[
75,
8,
8,
8
] |
[
1,
1,
1
] | -2.135386
| 0
| 0
| 221
| 221
|
[
"Re",
"O"
] |
mp-752781
|
mp-752781
|
Mn6O5F7
|
# generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71588000
_cell_length_b 5.79115966
_cell_length_c 7.15261252
_cell_angle_alpha 74.27945157
_cell_angle_beta 73.87602217
_cell_angle_gamma 76.21632363
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn6 O5 F7'
_cell_volume 215.51279704
_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 0.31320600 0.33887300 0.16837300 1
Mn Mn1 1 0.66973400 0.62771500 0.33119100 1
Mn Mn2 1 0.34690200 0.35264600 0.67050100 1
Mn Mn3 1 0.66854500 0.66789200 0.83687700 1
Mn Mn4 1 0.00508300 0.01417900 0.48983700 1
Mn Mn5 1 0.99259800 0.00665300 0.00254800 1
O O6 1 0.42752600 0.42493500 0.37577700 1
O O7 1 0.76560700 0.75239800 0.04149300 1
O O8 1 0.23001300 0.25125800 0.95635600 1
O O9 1 0.58163900 0.56216400 0.62868000 1
O O10 1 0.97860300 0.32831900 0.32946700 1
F F11 1 0.35815400 0.95316700 0.33685700 1
F F12 1 0.02841000 0.67577200 0.66117600 1
F F13 1 0.11398000 0.12848500 0.69148100 1
F F14 1 0.88572300 0.86832100 0.31043000 1
F F15 1 0.65298500 0.02913600 0.66818200 1
F F16 1 0.30780200 0.71007600 0.99221700 1
F F17 1 0.67349400 0.30801400 0.00855500 1
|
# generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71588000
_cell_length_b 5.79115966
_cell_length_c 7.15261252
_cell_angle_alpha 74.27945157
_cell_angle_beta 73.87602217
_cell_angle_gamma 76.21632363
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn6 O5 F7'
_cell_volume 215.51279677
_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 0.31320600 0.33887300 0.16837300 1.0
Mn Mn1 1 0.66973400 0.62771500 0.33119100 1.0
Mn Mn2 1 0.34690200 0.35264600 0.67050100 1.0
Mn Mn3 1 0.66854500 0.66789200 0.83687700 1.0
Mn Mn4 1 0.00508300 0.01417900 0.48983700 1.0
Mn Mn5 1 0.99259800 0.00665300 0.00254800 1.0
O O6 1 0.42752600 0.42493500 0.37577700 1.0
O O7 1 0.76560700 0.75239800 0.04149300 1.0
O O8 1 0.23001300 0.25125800 0.95635600 1.0
O O9 1 0.58163900 0.56216400 0.62868000 1.0
O O10 1 0.97860300 0.32831900 0.32946700 1.0
F F11 1 0.35815400 0.95316700 0.33685700 1.0
F F12 1 0.02841000 0.67577200 0.66117600 1.0
F F13 1 0.11398000 0.12848500 0.69148100 1.0
F F14 1 0.88572300 0.86832100 0.31043000 1.0
F F15 1 0.65298500 0.02913600 0.66818200 1.0
F F16 1 0.30780200 0.71007600 0.99221700 1.0
F F17 1 0.67349400 0.30801400 0.00855500 1.0
|
[
[
2.052827348948998,
1.8594784852701705,
2.2332107266559116
],
[
4.294373028453187,
3.444424717759648,
4.416954704978563
],
[
2.251387645780173,
1.9350542826267794,
5.899837693439579
],
[
4.32732516524874,
3.664885678363472,
8.095084624663125
],
[
0.04184429259490569,
0.07780361800038879,
3.533931112895914
],
[
5.456927626568094,
0.03650662744598255,
1.6043094840212706
],
[
2.765133484031182,
2.331721589321899,
4.033201213057757
],
[
4.94333798260305,
4.128590632361698,
2.692684334379602
],
[
1.5099145494236785,
1.3787136928938348,
7.599811818155939
],
[
3.7462249427249357,
3.0847304541625333,
6.302081254725826
],
[
5.696174082198622,
1.8015661230178184,
4.425141634584573
],
[
2.9032903880471843,
5.230258915196881,
4.473544147016301
],
[
0.8200652702104673,
3.7081251529274795,
5.834580541658515
],
[
0.7521272506595453,
0.7050284123548877,
5.328431476342914
],
[
5.716813844169337,
4.7646882985905625,
4.988851658924873
],
[
3.6141944263751142,
0.15987631102752856,
5.861509305387316
],
[
2.3879261070846565,
3.896359535598002,
8.699720165225566
],
[
4.000856793005046,
1.690147654613989,
1.6135934635015683
]
] |
[
[
5.491034520130191,
0,
1.587395373918737
],
[
0.9826760793486093,
5.487242964975582,
1.5690897278401053
],
[
0,
0,
7.15261252
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.423015
| 0.0918
| 0.060937
| 1
| 1
|
[
"F",
"Mn",
"O"
] |
mp-754631
|
mp-754631
|
NaCu2O3
|
# generated using pymatgen
data_NaCu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10247703
_cell_length_b 6.10247703
_cell_length_c 3.44924500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.20549956
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu2O3
_chemical_formula_sum 'Na1 Cu2 O3'
_cell_volume 75.12820087
_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 0.00000000 0.00000000 0.50000000 1
Cu Cu1 1 0.65783900 0.34216100 0.00000000 1
Cu Cu2 1 0.34216100 0.65783900 0.00000000 1
O O3 1 0.82065400 0.17934600 0.00000000 1
O O4 1 0.50000000 0.50000000 0.00000000 1
O O5 1 0.17934600 0.82065400 0.00000000 1
|
# generated using pymatgen
data_NaCu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75071600
_cell_length_b 11.61434600
_cell_length_c 3.44924500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu2O3
_chemical_formula_sum 'Na2 Cu4 O6'
_cell_volume 150.25640181
_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 0.00000000 0.00000000 0.50000000 1.0
Na Na1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.34216100 0.00000000 1.0
Cu Cu3 1 0.50000000 0.15783900 0.00000000 1.0
Cu Cu4 1 0.50000000 0.84216100 0.00000000 1.0
Cu Cu5 1 0.00000000 0.65783900 0.00000000 1.0
O O6 1 0.00000000 0.17934600 0.00000000 1.0
O O7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.50000000 0.32065400 0.00000000 1.0
O O9 1 0.50000000 0.67934600 0.00000000 1.0
O O10 1 0.00000000 0.50000000 0.00000000 1.0
O O11 1 0.00000000 0.82065400 0.00000000 1.0
|
[
[
1.7246225,
0,
1.056026712181253e-16
],
[
1.9639140062134108e-16,
1.2212464059307397,
3.7816721691889246
],
[
3.4492450000000003,
2.3479692730354182,
1.168168771558543
],
[
1.0293987957667601e-16,
0.6401245551598647,
1.9821890187816753
],
[
2.869868287463227e-16,
1.784607839483079,
-0.5763180446262667
],
[
3.4492450000000003,
2.9290911238062938,
2.9676519219657913
]
] |
[
[
3.449245,
0,
2.112053424362506e-16
],
[
5.739736574926453e-16,
3.569215678966158,
-1.1526360892525334
],
[
0,
0,
6.10247703
]
] |
[
11,
29,
29,
8,
8,
8
] |
[
1,
1,
1
] | -1.143531
| 0
| 0.073813
| 65
| 65
|
[
"Na",
"Cu",
"O"
] |
mp-1078526
|
mp-1078526
|
GaPd
|
# generated using pymatgen
data_GaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96338600
_cell_length_b 4.96338600
_cell_length_c 4.96338600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaPd
_chemical_formula_sum 'Ga4 Pd4'
_cell_volume 122.27400969
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.40734900 0.90734900 0.59265100 1
Ga Ga1 1 0.90734900 0.59265100 0.40734900 1
Ga Ga2 1 0.59265100 0.40734900 0.90734900 1
Ga Ga3 1 0.09265100 0.09265100 0.09265100 1
Pd Pd4 1 0.10838500 0.60838500 0.89161500 1
Pd Pd5 1 0.60838500 0.89161500 0.10838500 1
Pd Pd6 1 0.89161500 0.10838500 0.60838500 1
Pd Pd7 1 0.39161500 0.39161500 0.39161500 1
|
# generated using pymatgen
data_GaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96338600
_cell_length_b 4.96338600
_cell_length_c 4.96338600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaPd
_chemical_formula_sum 'Ga4 Pd4'
_cell_volume 122.27400969
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.40734900 0.90734900 0.59265100 1.0
Ga Ga1 1 0.90734900 0.59265100 0.40734900 1.0
Ga Ga2 1 0.59265100 0.40734900 0.90734900 1.0
Ga Ga3 1 0.09265100 0.09265100 0.09265100 1.0
Pd Pd4 1 0.10838500 0.60838500 0.89161500 1.0
Pd Pd5 1 0.60838500 0.89161500 0.10838500 1.0
Pd Pd6 1 0.89161500 0.10838500 0.60838500 1.0
Pd Pd7 1 0.39161500 0.39161500 0.39161500 1.0
|
[
[
2.0218303237139996,
4.503523323714,
2.9415556762860007
],
[
4.503523323714,
2.9415556762860002,
2.0218303237140005
],
[
2.9415556762860002,
2.021830323714,
4.503523323714
],
[
0.4598626762859999,
0.45986267628599997,
0.459862676286
],
[
0.5379565916099998,
3.0196495916099995,
4.42542940839
],
[
3.019649591609999,
4.42542940839,
0.5379565916100004
],
[
4.42542940839,
0.53795659161,
3.01964959161
],
[
1.9437364083899997,
1.94373640839,
1.9437364083900002
]
] |
[
[
4.963386,
0,
3.0391973889163925e-16
],
[
-3.0391973889163925e-16,
4.963386,
3.0391973889163925e-16
],
[
0,
0,
4.963386
]
] |
[
31,
31,
31,
31,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.662625
| 0
| 0
| 198
| 198
|
[
"Ga",
"Pd"
] |
mp-1030742
|
mp-1030742
|
MoW(SeS)2
|
# generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25553387
_cell_length_b 3.25553387
_cell_length_c 36.89296900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999741
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW(SeS)2
_chemical_formula_sum 'Mo2 W2 Se4 S4'
_cell_volume 338.62474169
_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
Mo Mo0 1 0.00000000 0.00000000 0.09388500 1
Mo Mo1 1 0.00000000 0.00000000 0.46963400 1
W W2 1 0.33333300 0.66666700 0.28180100 1
W W3 1 0.33333300 0.66666700 0.65757100 1
Se Se4 1 0.00000000 0.00000000 0.70387000 1
Se Se5 1 0.33333300 0.66666700 0.04784200 1
Se Se6 1 0.33333300 0.66666700 0.13999000 1
Se Se7 1 0.00000000 0.00000000 0.61124000 1
S S8 1 0.00000000 0.00000000 0.32384000 1
S S9 1 0.33333300 0.66666700 0.42781800 1
S S10 1 0.33333300 0.66666700 0.51146700 1
S S11 1 0.00000000 0.00000000 0.23978900 1
|
# generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25553387
_cell_length_b 3.25553387
_cell_length_c 36.89296900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW(SeS)2
_chemical_formula_sum 'Mo2 W2 Se4 S4'
_cell_volume 338.62473228
_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
Mo Mo0 1 0.00000000 0.00000000 0.09388500 1.0
Mo Mo1 1 0.00000000 0.00000000 0.46963400 1.0
W W2 1 0.33333333 0.66666667 0.28180100 1.0
W W3 1 0.33333333 0.66666667 0.65757100 1.0
Se Se4 1 0.00000000 0.00000000 0.70387000 1.0
Se Se5 1 0.33333333 0.66666667 0.04784200 1.0
Se Se6 1 0.33333333 0.66666667 0.13999000 1.0
Se Se7 1 0.00000000 0.00000000 0.61124000 1.0
S S8 1 0.00000000 0.00000000 0.32384000 1.0
S S9 1 0.33333333 0.66666667 0.42781800 1.0
S S10 1 0.33333333 0.66666667 0.51146700 1.0
S S11 1 0.00000000 0.00000000 0.23978900 1.0
|
[
[
0,
0,
33.429272605435
],
[
0,
0,
19.566776396653996
],
[
1.6277669987235521,
0.939791665836618,
26.496493442831003
],
[
1.6277669987235521,
0.939791665836618,
12.633222481701
],
[
0,
0,
10.92511490997
],
[
1.6277669987235521,
0.939791665836618,
35.127935577102
],
[
1.6277669987235521,
0.939791665836618,
31.72832226969
],
[
0,
0,
14.34251062844
],
[
0,
0,
24.94554991904
],
[
1.6277669987235521,
0.939791665836618,
21.109492788358
],
[
1.6277669987235521,
0.939791665836618,
18.023432824477002
],
[
0,
0,
28.046440856459
]
] |
[
[
3.2555339974471047,
0,
9.222177247575995e-16
],
[
-1.6277669987235532,
2.819374997509854,
1.9934395667056473e-16
],
[
0,
0,
36.892969
]
] |
[
42,
42,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.039931
| 0.6091
| 0.076046
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-1223837
|
mp-1223837
|
In2AsP
|
# generated using pymatgen
data_In2AsP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44988425
_cell_length_b 7.44988425
_cell_length_c 7.44988483
_cell_angle_alpha 33.53605388
_cell_angle_beta 33.53605388
_cell_angle_gamma 33.53605010
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2AsP
_chemical_formula_sum 'In2 As1 P1'
_cell_volume 112.40368211
_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
In In0 1 0.00230000 0.00230000 0.00230000 1
In In1 1 0.49757600 0.49757600 0.49757600 1
As As2 1 0.87525500 0.87525500 0.87525500 1
P P3 1 0.37487000 0.37487000 0.37487000 1
|
# generated using pymatgen
data_In2AsP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29854632
_cell_length_b 4.29854632
_cell_length_c 21.07307524
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2AsP
_chemical_formula_sum 'In6 As3 P3'
_cell_volume 337.21102934
_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
In In0 1 0.66666667 0.33333333 0.33103333 1.0
In In1 1 0.33333333 0.66666667 0.16909067 1.0
In In2 1 0.33333333 0.66666667 0.66436667 1.0
In In3 1 0.00000000 0.00000000 0.50242400 1.0
In In4 1 0.00000000 0.00000000 0.99770000 1.0
In In5 1 0.66666667 0.33333333 0.83575733 1.0
As As6 1 0.00000000 0.00000000 0.12474500 1.0
As As7 1 0.66666667 0.33333333 0.45807833 1.0
As As8 1 0.33333333 0.66666667 0.79141167 1.0
P P9 1 0.33333333 0.66666667 0.29179667 1.0
P P10 1 0.00000000 0.00000000 0.62513000 1.0
P P11 1 0.66666667 0.33333333 0.95846333 1.0
|
[
[
0.013769716707616021,
0.008431545500489145,
7.404185179600445
],
[
2.9789045915255437,
1.8240585582397342,
5.013226509039488
],
[
5.240005824749765,
3.208587981317664,
4.958851224581365
],
[
2.2442842183408773,
1.37423193989929,
7.451322727268987
]
] |
[
[
4.115775017939371,
0,
1.2401206364010002
],
[
1.8710583331980297,
3.6658893480387595,
1.2401206364010002
],
[
0,
0,
7.44988483
]
] |
[
49,
49,
33,
15
] |
[
1,
1,
1
] | -0.20887
| 0.1928
| 0.008358
| 160
| 160
|
[
"As",
"In",
"P"
] |
mp-16044
|
mp-16044
|
Ca(As2Rh3)2
|
# generated using pymatgen
data_Ca(As2Rh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29731820
_cell_length_b 7.29731820
_cell_length_c 3.81592000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000183
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(As2Rh3)2
_chemical_formula_sum 'Ca1 As4 Rh6'
_cell_volume 175.97722026
_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
As As1 1 0.81113400 0.18886600 0.50000000 1
As As2 1 0.37773200 0.18886600 0.50000000 1
As As3 1 0.33333300 0.66666700 0.00000000 1
As As4 1 0.81113400 0.62226800 0.50000000 1
Rh Rh5 1 0.19967100 0.80032900 0.50000000 1
Rh Rh6 1 0.19967100 0.39934200 0.50000000 1
Rh Rh7 1 0.53482000 0.06964100 0.00000000 1
Rh Rh8 1 0.93035900 0.46518000 0.00000000 1
Rh Rh9 1 0.53482000 0.46518000 0.00000000 1
Rh Rh10 1 0.60065800 0.80032900 0.50000000 1
|
# generated using pymatgen
data_Ca(As2Rh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29731820
_cell_length_b 7.29731820
_cell_length_c 3.81592000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(As2Rh3)2
_chemical_formula_sum 'Ca1 As4 Rh6'
_cell_volume 175.97722344
_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 1.0
As As1 1 0.81113400 0.18886600 0.50000000 1.0
As As2 1 0.37773200 0.18886600 0.50000000 1.0
As As3 1 0.33333333 0.66666667 0.00000000 1.0
As As4 1 0.81113400 0.62226800 0.50000000 1.0
Rh Rh5 1 0.19967100 0.80032900 0.50000000 1.0
Rh Rh6 1 0.19967100 0.39934200 0.50000000 1.0
Rh Rh7 1 0.53482050 0.06964100 0.00000000 1.0
Rh Rh8 1 0.93035900 0.46517950 0.00000000 1.0
Rh Rh9 1 0.53482050 0.46517950 0.00000000 1.0
Rh Rh10 1 0.60065800 0.80032900 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9079600000000005,
1.1935694389481963,
2.0673229868638416
],
[
1.9079600000000017,
3.9325239462656953,
3.648659225602949
],
[
3.815920000000002,
4.213108549441394,
1.3456468855115748e-7
],
[
1.9079600000000005,
1.1935694389481963,
5.229995289380242
],
[
1.907960000000002,
5.057809428398821,
1.463065028075734
],
[
1.907960000000002,
5.057809428398822,
-1.4630647049876666
],
[
3.8159200000000015,
2.939780752543721,
2.205475870799404
],
[
3.81592,
0.4401076387374718,
3.6486627627159294
],
[
3.8159200000000015,
2.939780752543721,
5.091849814309203
],
[
1.907960000000001,
2.523706791526537,
8.060599830871282e-8
]
] |
[
[
3.81592,
0,
2.336577106901184e-16
],
[
2.4195263276359262e-15,
6.31966282416209,
-3.6486588981529673
],
[
0,
0,
7.297318199999999
]
] |
[
20,
33,
33,
33,
33,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.650802
| 0
| 0
| 187
| 187
|
[
"As",
"Ca",
"Rh"
] |
mp-1219691
|
mp-1219691
|
PrAlCu4
|
# generated using pymatgen
data_PrAlCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34282956
_cell_length_b 5.34282956
_cell_length_c 4.02878400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999455
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAlCu4
_chemical_formula_sum 'Pr1 Al1 Cu4'
_cell_volume 99.59723446
_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
Al Al1 1 0.33333300 0.66666700 0.00000000 1
Cu Cu2 1 0.66666700 0.33333300 0.00000000 1
Cu Cu3 1 0.50091800 0.00183600 0.50000000 1
Cu Cu4 1 0.99816400 0.49908200 0.50000000 1
Cu Cu5 1 0.50091800 0.49908200 0.50000000 1
|
# generated using pymatgen
data_PrAlCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34282956
_cell_length_b 5.34282956
_cell_length_c 4.02878400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAlCu4
_chemical_formula_sum 'Pr1 Al1 Cu4'
_cell_volume 99.59722899
_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 1.0
Al Al1 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu2 1 0.66666667 0.33333333 0.00000000 1.0
Cu Cu3 1 0.50091800 0.00183600 0.50000000 1.0
Cu Cu4 1 0.99816400 0.49908200 0.50000000 1.0
Cu Cu5 1 0.50091800 0.49908200 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.1809925581336867e-15,
3.0846842541043835,
-2.9341652732204404e-7
],
[
4.028784000000001,
1.542342127052192,
2.671414633291737
],
[
2.014392000000001,
2.3092655803603868,
1.3430642466457592
],
[
2.014392,
0.008495220435803235,
2.6714147791919305
],
[
2.014392000000001,
2.3092655803603863,
3.9997648740375205
]
] |
[
[
4.028784,
0,
2.466918715028035e-16
],
[
1.7714888372005302e-15,
4.6270263811565755,
-2.6714152201247914
],
[
0,
0,
5.342829560000001
]
] |
[
59,
13,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.21553
| 0
| 0.017581
| 187
| 187
|
[
"Al",
"Cu",
"Pr"
] |
mp-4950
|
mp-4950
|
KCaF3
|
# generated using pymatgen
data_KCaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48172600
_cell_length_b 4.48172600
_cell_length_c 4.48172600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCaF3
_chemical_formula_sum 'K1 Ca1 F3'
_cell_volume 90.01935658
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.00000000 0.50000000 0.00000000 1
F F3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_KCaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48172600
_cell_length_b 4.48172600
_cell_length_c 4.48172600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCaF3
_chemical_formula_sum 'K1 Ca1 F3'
_cell_volume 90.01935658
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0
F F2 1 0.00000000 0.50000000 0.00000000 1.0
F F3 1 0.00000000 0.00000000 0.50000000 1.0
F F4 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
2.240863,
2.240863,
2.2408630000000005
],
[
0,
0,
0
],
[
-1.3721328501388678e-16,
2.240863,
1.3721328501388678e-16
],
[
0,
0,
2.240863
],
[
2.240863,
0,
1.3721328501388678e-16
]
] |
[
[
4.481726,
0,
2.7442657002777355e-16
],
[
-2.7442657002777355e-16,
4.481726,
2.7442657002777355e-16
],
[
0,
0,
4.481726
]
] |
[
19,
20,
9,
9,
9
] |
[
1,
1,
1
] | -3.70104
| 6.4316
| 0.023881
| 221
| 221
|
[
"K",
"Ca",
"F"
] |
mp-16271
|
mp-16271
|
Li2CdSb
|
# generated using pymatgen
data_Li2CdSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82105828
_cell_length_b 4.82105828
_cell_length_c 4.82105828
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdSb
_chemical_formula_sum 'Li2 Cd1 Sb1'
_cell_volume 79.23410304
_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 0.75000000 0.75000000 0.75000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2CdSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81800600
_cell_length_b 6.81800600
_cell_length_c 6.81800600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdSb
_chemical_formula_sum 'Li8 Cd4 Sb4'
_cell_volume 316.93641280
_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 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.75000000 0.25000000 0.75000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.25000000 0.25000000 0.25000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.3917196478684366,
0.9840944005183255,
2.41052914
],
[
4.175158943605311,
2.952283201554978,
7.231587420000001
],
[
0,
0,
0
],
[
2.783439295736874,
1.9681888010366515,
4.821058280000001
]
] |
[
[
4.175158943605311,
0,
2.4105291400000004
],
[
1.3917196478684362,
3.936377602073304,
2.4105291400000004
],
[
0,
0,
4.82105828
]
] |
[
3,
3,
48,
51
] |
[
1,
1,
1
] | -0.455372
| 0
| 0.034762
| 225
| 225
|
[
"Li",
"Cd",
"Sb"
] |
mp-21108
|
mp-21108
|
U6Fe
|
# generated using pymatgen
data_U6Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63695450
_cell_length_b 7.63695450
_cell_length_c 7.63695450
_cell_angle_alpha 96.79352425
_cell_angle_beta 96.79352425
_cell_angle_gamma 139.76632370
_symmetry_Int_Tables_number 1
_chemical_formula_structural U6Fe
_chemical_formula_sum 'U12 Fe2'
_cell_volume 270.14238109
_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 0.09390900 0.59390900 0.68781900 1
U U1 1 0.59390900 0.90609100 0.50000000 1
U U2 1 0.40609100 0.09390900 0.50000000 1
U U3 1 0.90609100 0.40609100 0.31218100 1
U U4 1 0.89927900 0.78243300 0.68171100 1
U U5 1 0.78243300 0.10072100 0.88315400 1
U U6 1 0.21756700 0.89927900 0.11684600 1
U U7 1 0.10072100 0.21756700 0.31828900 1
U U8 1 0.71756700 0.60072100 0.31828900 1
U U9 1 0.28243300 0.39927900 0.68171100 1
U U10 1 0.39927900 0.71756700 0.11684600 1
U U11 1 0.60072100 0.28243300 0.88315400 1
Fe Fe12 1 0.75000000 0.75000000 0.00000000 1
Fe Fe13 1 0.25000000 0.25000000 0.00000000 1
|
# generated using pymatgen
data_U6Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14139400
_cell_length_b 10.14139400
_cell_length_c 5.25324200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U6Fe
_chemical_formula_sum 'U24 Fe4'
_cell_volume 540.28476255
_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 0.09390950 0.59390950 0.50000000 1.0
U U1 1 0.90609050 0.59390950 0.00000000 1.0
U U2 1 0.09390950 0.40609050 0.00000000 1.0
U U3 1 0.90609050 0.40609050 0.50000000 1.0
U U4 1 0.28243250 0.39927850 0.50000000 1.0
U U5 1 0.10072150 0.78243250 0.00000000 1.0
U U6 1 0.89927850 0.21756750 0.00000000 1.0
U U7 1 0.71756750 0.60072150 0.50000000 1.0
U U8 1 0.10072150 0.21756750 0.50000000 1.0
U U9 1 0.89927850 0.78243250 0.50000000 1.0
U U10 1 0.71756750 0.39927850 0.00000000 1.0
U U11 1 0.28243250 0.60072150 0.00000000 1.0
U U12 1 0.59390950 0.09390950 0.00000000 1.0
U U13 1 0.40609050 0.09390950 0.50000000 1.0
U U14 1 0.59390950 0.90609050 0.50000000 1.0
U U15 1 0.40609050 0.90609050 0.00000000 1.0
U U16 1 0.78243250 0.89927850 0.00000000 1.0
U U17 1 0.60072150 0.28243250 0.50000000 1.0
U U18 1 0.39927850 0.71756750 0.50000000 1.0
U U19 1 0.21756750 0.10072150 0.00000000 1.0
U U20 1 0.60072150 0.71756750 0.00000000 1.0
U U21 1 0.39927850 0.28243250 0.00000000 1.0
U U22 1 0.21756750 0.89927850 0.50000000 1.0
U U23 1 0.78243250 0.10072150 0.50000000 1.0
Fe Fe24 1 0.00000000 0.00000000 0.25000000 1.0
Fe Fe25 1 0.00000000 0.00000000 0.75000000 1.0
Fe Fe26 1 0.50000000 0.50000000 0.75000000 1.0
Fe Fe27 1 0.50000000 0.50000000 0.25000000 1.0
|
[
[
6.165945788095214,
4.932383387607098,
6.076947927344011
],
[
3.2363385250920667,
3.585524235014661,
6.4382450726211955
],
[
4.162799380416705,
3.585524235014661,
3.9088753243090206
],
[
1.2331921174135585,
2.238665082422224,
4.270172469586204
],
[
2.1781952126223074,
4.888582623552159,
1.690179773188024
],
[
3.251398237413232,
6.333140140500276,
6.397129919544488
],
[
4.147739668095539,
0.8379083295290457,
3.9499904773857275
],
[
5.220942692886465,
2.2824658464771628,
8.656940623742193
],
[
2.178190279573673,
2.2824658464771628,
1.6901779663045249
],
[
5.220947625935098,
4.888582623552159,
8.65694243062569
],
[
3.251398236801676,
0.8379083295290457,
6.397129919320483
],
[
4.147739668707095,
6.3331401405002765,
3.9499904776097323
],
[
6.165948254723652,
7.171048470029322,
9.8954260808239
],
[
3.6995689531534133,
7.171048470029322,
8.992037448611265
]
] |
[
[
4.932758603140478,
0,
1.8067772644252666
],
[
2.466379302368294,
7.171048470029322,
0.9033886325049493
],
[
0,
0,
7.6369545
]
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
26,
26
] |
[
1,
1,
1
] | -0.005496
| 0
| 0.016315
| 140
| 140
|
[
"Fe",
"U"
] |
mp-22144
|
mp-22144
|
Ta2InC
|
# generated using pymatgen
data_Ta2InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16751349
_cell_length_b 3.16751349
_cell_length_c 14.53348000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998931
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2InC
_chemical_formula_sum 'Ta4 In2 C2'
_cell_volume 126.28077590
_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
Ta Ta0 1 0.33333300 0.66666700 0.08297200 1
Ta Ta1 1 0.66666700 0.33333300 0.58297200 1
Ta Ta2 1 0.66666700 0.33333300 0.91702800 1
Ta Ta3 1 0.33333300 0.66666700 0.41702800 1
In In4 1 0.33333300 0.66666700 0.75000000 1
In In5 1 0.66666700 0.33333300 0.25000000 1
C C6 1 0.00000000 0.00000000 0.00000000 1
C C7 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ta2InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16751349
_cell_length_b 3.16751349
_cell_length_c 14.53348000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2InC
_chemical_formula_sum 'Ta4 In2 C2'
_cell_volume 126.28076243
_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
Ta Ta0 1 0.33333333 0.66666667 0.08297200 1.0
Ta Ta1 1 0.66666667 0.33333333 0.58297200 1.0
Ta Ta2 1 0.66666667 0.33333333 0.91702800 1.0
Ta Ta3 1 0.33333333 0.66666667 0.41702800 1.0
In In4 1 0.33333333 0.66666667 0.75000000 1.0
In In5 1 0.66666667 0.33333333 0.25000000 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
C C7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.5837570009022892,
0.9143823338082121,
13.32760809744
],
[
1.0948189392439128e-15,
1.8287646676164242,
6.060868097440002
],
[
1.0948189392439128e-15,
1.8287646676164242,
1.205871902560001
],
[
1.5837570009022892,
0.9143823338082121,
8.472611902560002
],
[
1.5837570009022892,
0.9143823338082121,
3.6333700000000007
],
[
1.0948189392439128e-15,
1.8287646676164242,
10.900110000000002
],
[
0,
0,
0
],
[
0,
0,
7.26674
]
] |
[
[
3.167514001804577,
0,
8.972836893034222e-16
],
[
-1.5837570009022868,
2.7431470014246364,
1.939542628392281e-16
],
[
0,
0,
14.53348
]
] |
[
73,
73,
73,
73,
49,
49,
6,
6
] |
[
1,
1,
1
] | -0.376838
| 0
| 0.071407
| 194
| 194
|
[
"Ta",
"In",
"C"
] |
mp-1112163
|
mp-1112163
|
K2GdCuCl6
|
# generated using pymatgen
data_K2GdCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35034671
_cell_length_b 7.35034671
_cell_length_c 7.35034671
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2GdCuCl6
_chemical_formula_sum 'K2 Gd1 Cu1 Cl6'
_cell_volume 280.80735330
_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
Gd Gd2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.74378700 0.25621300 0.25621300 1
Cl Cl5 1 0.25621300 0.25621300 0.74378700 1
Cl Cl6 1 0.25621300 0.74378700 0.74378700 1
Cl Cl7 1 0.25621300 0.74378700 0.25621300 1
Cl Cl8 1 0.74378700 0.25621300 0.74378700 1
Cl Cl9 1 0.74378700 0.74378700 0.25621300 1
|
# generated using pymatgen
data_K2GdCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39496001
_cell_length_b 10.39496001
_cell_length_c 10.39496001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2GdCuCl6
_chemical_formula_sum 'K8 Gd4 Cu4 Cl24'
_cell_volume 1123.22941496
_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
Gd Gd8 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd9 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd10 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd11 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25621300 0.00000000 1.0
Cl Cl17 1 0.75621300 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74378700 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75621300 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24378700 1.0
Cl Cl21 1 0.74378700 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75621300 0.50000000 1.0
Cl Cl23 1 0.75621300 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24378700 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25621300 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74378700 1.0
Cl Cl27 1 0.74378700 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25621300 0.50000000 1.0
Cl Cl29 1 0.25621300 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74378700 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25621300 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74378700 1.0
Cl Cl33 1 0.24378700 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75621300 0.00000000 1.0
Cl Cl35 1 0.25621300 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24378700 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75621300 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24378700 1.0
Cl Cl39 1 0.24378700 0.50000000 0.00000000 1.0
|
[
[
2.12186232582779,
1.5003832393370897,
3.675173355
],
[
6.36558697748337,
4.501149718011269,
11.025520065
],
[
0,
0,
0
],
[
4.24372465165558,
3.0007664786741803,
7.35034671
],
[
3.2091597500024216,
4.463862193747263,
5.558427736609231
],
[
2.1745948483492623,
1.5376707636010951,
7.35034671
],
[
5.27828955330874,
1.5376707636010944,
9.14226568339077
],
[
3.2091597500024216,
4.463862193747263,
9.14226568339077
],
[
5.278289553308738,
1.5376707636010944,
5.558427736609231
],
[
6.312854454961897,
4.463862193747263,
7.350346710000001
]
] |
[
[
6.36558697748337,
0,
3.675173355000001
],
[
2.12186232582779,
6.001532957348359,
3.6751733550000005
],
[
0,
0,
7.350346709999999
]
] |
[
19,
19,
64,
29,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.105417
| 0.2586
| 0.067135
| 225
| 225
|
[
"Cl",
"Cu",
"Gd",
"K"
] |
mp-8951
|
mp-8951
|
SmAsPd
|
# generated using pymatgen
data_SmAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37524807
_cell_length_b 4.37524807
_cell_length_c 7.65491500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000110
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAsPd
_chemical_formula_sum 'Sm2 As2 Pd2'
_cell_volume 126.90430760
_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
Sm Sm0 1 0.00000000 0.00000000 0.49971700 1
Sm Sm1 1 0.00000000 0.00000000 0.99971700 1
As As2 1 0.66666700 0.33333300 0.26937000 1
As As3 1 0.33333300 0.66666700 0.76937000 1
Pd Pd4 1 0.33333300 0.66666700 0.23031200 1
Pd Pd5 1 0.66666700 0.33333300 0.73031200 1
|
# generated using pymatgen
data_SmAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37524807
_cell_length_b 4.37524807
_cell_length_c 7.65491500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAsPd
_chemical_formula_sum 'Sm2 As2 Pd2'
_cell_volume 126.90430885
_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
Sm Sm0 1 0.00000000 0.00000000 0.49971700 1.0
Sm Sm1 1 0.00000000 0.00000000 0.99971700 1.0
As As2 1 0.66666667 0.33333333 0.26937000 1.0
As As3 1 0.33333333 0.66666667 0.76937000 1.0
Pd Pd4 1 0.33333333 0.66666667 0.23031200 1.0
Pd Pd5 1 0.66666667 0.33333333 0.73031200 1.0
|
[
[
0,
0,
3.829623840945
],
[
0,
0,
0.0021663409450002544
],
[
6.012790275844595e-17,
2.52605066498568,
5.592910546450001
],
[
2.187623998627481,
1.26302533249284,
1.765453046450001
],
[
2.187623998627481,
1.26302533249284,
5.891896216520001
],
[
6.012790275844595e-17,
2.52605066498568,
2.0644387165200007
]
] |
[
[
4.375247997254962,
0,
1.2394068857652204e-15
],
[
-2.18762399862748,
3.7890759974785198,
2.679066772200567e-16
],
[
0,
0,
7.654915
]
] |
[
62,
62,
33,
33,
46,
46
] |
[
1,
1,
1
] | -1.181183
| 0
| 0
| 186
| 186
|
[
"As",
"Pd",
"Sm"
] |
mp-1104104
|
mp-1104104
|
Be12Fe
|
# generated using pymatgen
data_Be12Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45204314
_cell_length_b 5.45204314
_cell_length_c 5.45204314
_cell_angle_alpha 98.04107479
_cell_angle_beta 98.04107479
_cell_angle_gamma 136.07380680
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be12Fe
_chemical_formula_sum 'Be12 Fe1'
_cell_volume 104.26722714
_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
Be Be0 1 0.00000000 0.00000000 0.50000000 1
Be Be1 1 0.50000000 0.50000000 0.50000000 1
Be Be2 1 0.50000000 0.00000000 0.00000000 1
Be Be3 1 0.00000000 0.50000000 0.00000000 1
Be Be4 1 0.00000000 0.34602500 0.34602500 1
Be Be5 1 0.00000000 0.65397500 0.65397500 1
Be Be6 1 0.65397500 0.00000000 0.65397500 1
Be Be7 1 0.34602500 0.00000000 0.34602500 1
Be Be8 1 0.50000000 0.29034200 0.79034200 1
Be Be9 1 0.50000000 0.70965800 0.20965800 1
Be Be10 1 0.70965800 0.50000000 0.20965800 1
Be Be11 1 0.29034200 0.50000000 0.79034200 1
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Be12Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15077400
_cell_length_b 7.15077400
_cell_length_c 4.07823000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be12Fe
_chemical_formula_sum 'Be24 Fe2'
_cell_volume 208.53445448
_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
Be Be0 1 0.75000000 0.75000000 0.75000000 1.0
Be Be1 1 0.75000000 0.75000000 0.25000000 1.0
Be Be2 1 0.25000000 0.75000000 0.25000000 1.0
Be Be3 1 0.25000000 0.75000000 0.75000000 1.0
Be Be4 1 0.84602500 0.50000000 0.50000000 1.0
Be Be5 1 0.15397500 0.50000000 0.50000000 1.0
Be Be6 1 0.00000000 0.65397500 0.00000000 1.0
Be Be7 1 0.00000000 0.34602500 0.00000000 1.0
Be Be8 1 0.29034200 0.50000000 0.00000000 1.0
Be Be9 1 0.70965800 0.50000000 0.00000000 1.0
Be Be10 1 0.00000000 0.20965800 0.50000000 1.0
Be Be11 1 0.00000000 0.79034200 0.50000000 1.0
Be Be12 1 0.25000000 0.25000000 0.25000000 1.0
Be Be13 1 0.25000000 0.25000000 0.75000000 1.0
Be Be14 1 0.75000000 0.25000000 0.75000000 1.0
Be Be15 1 0.75000000 0.25000000 0.25000000 1.0
Be Be16 1 0.34602500 0.00000000 0.00000000 1.0
Be Be17 1 0.65397500 0.00000000 0.00000000 1.0
Be Be18 1 0.50000000 0.15397500 0.50000000 1.0
Be Be19 1 0.50000000 0.84602500 0.50000000 1.0
Be Be20 1 0.79034200 0.00000000 0.50000000 1.0
Be Be21 1 0.20965800 0.00000000 0.50000000 1.0
Be Be22 1 0.50000000 0.70965800 0.00000000 1.0
Be Be23 1 0.50000000 0.29034200 0.00000000 1.0
Fe Fe24 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe25 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.83668916398812,
2.5281803938630865,
1.1439720521242103
],
[
0.9455630547487407,
2.5281803938630865,
5.833367157409432
],
[
3.7822522184787593,
3.583519962260988e-17,
4.251317639429557
],
[
3.7822522187368612,
5.056360787726173,
4.251317639533642
],
[
0.654376912038866,
1.7496272415729488,
3.8293951987296975
],
[
5.019001415937375,
3.306733546153224,
3.9105920455187237
],
[
2.545503021357728,
3.306733546153224,
4.592043233476529
],
[
3.1278753066185123,
1.749627241572949,
3.147944010771892
],
[
3.385762500871838,
3.996254297693079,
2.5084652684957094
],
[
2.287615827104403,
1.0601064900330939,
5.231521975752712
],
[
1.4946363914825829,
1.0601064900330939,
1.7458172337204902
],
[
4.178741936493658,
3.996254297693079,
5.994170010527931
],
[
0,
0,
0
]
] |
[
[
3.7822522184787593,
0,
1.5252960694295568
],
[
1.8911261094974814,
5.056360787726173,
0.7626480348188637
],
[
0,
0,
5.452043140000001
]
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
26
] |
[
1,
1,
1
] | -0.046019
| 0
| 0.018285
| 139
| 139
|
[
"Be",
"Fe"
] |
mp-760282
|
mp-760282
|
Li2VOF4
|
# generated using pymatgen
data_Li2VOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09520517
_cell_length_b 5.78585553
_cell_length_c 7.06014385
_cell_angle_alpha 71.10063077
_cell_angle_beta 90.02343502
_cell_angle_gamma 63.89669853
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VOF4
_chemical_formula_sum 'Li4 V2 O2 F8'
_cell_volume 174.30831576
_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 0.64078600 0.71717300 0.74610800 1
Li Li1 1 0.64015700 0.71745800 0.24622500 1
Li Li2 1 0.34680200 0.28820700 0.75792200 1
Li Li3 1 0.36352400 0.28779600 0.25822100 1
V V4 1 0.01606600 0.99820700 0.47643700 1
V V5 1 0.98447800 0.99785000 0.97675600 1
O O6 1 0.85328200 0.99504200 0.75435600 1
O O7 1 0.14937400 0.99674100 0.25394400 1
F F8 1 0.40598900 0.82768400 0.96309000 1
F F9 1 0.76397200 0.82865500 0.46230600 1
F F10 1 0.33438000 0.64319300 0.64764800 1
F F11 1 0.97716600 0.35454700 0.86376800 1
F F12 1 0.02087500 0.64306900 0.14848500 1
F F13 1 0.66635800 0.35486000 0.36451200 1
F F14 1 0.23627900 0.17151900 0.54477100 1
F F15 1 0.59066600 0.17197000 0.04413500 1
|
# generated using pymatgen
data_Li2VOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39142295
_cell_length_b 5.09520517
_cell_length_c 7.06014385
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.15534675
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VOF4
_chemical_formula_sum 'Li8 V4 O4 F16'
_cell_volume 348.61666996
_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 0.85938950 0.49982450 0.25389200 1.0
Li Li1 1 0.85938950 0.50017550 0.75389200 1.0
Li Li2 1 0.64490650 0.00829150 0.24207800 1.0
Li Li3 1 0.64490650 0.99170850 0.74207800 1.0
Li Li4 1 0.35938950 0.99982450 0.25389200 1.0
Li Li5 1 0.35938950 0.00017550 0.75389200 1.0
Li Li6 1 0.14490650 0.50829150 0.24207800 1.0
Li Li7 1 0.14490650 0.49170850 0.74207800 1.0
V V8 1 0.99990650 0.98402750 0.52356300 1.0
V V9 1 0.99990650 0.01597250 0.02356300 1.0
V V10 1 0.49990650 0.48402750 0.52356300 1.0
V V11 1 0.49990650 0.51597250 0.02356300 1.0
O O12 1 0.99832400 0.14839400 0.24564400 1.0
O O13 1 0.99832400 0.85160600 0.74564400 1.0
O O14 1 0.49832400 0.64839400 0.24564400 1.0
O O15 1 0.49832400 0.35160600 0.74564400 1.0
F F16 1 0.91464500 0.67936600 0.03691000 1.0
F F17 1 0.91464500 0.32063400 0.53691000 1.0
F F18 1 0.82239950 0.84322050 0.35235200 1.0
F F19 1 0.67807650 0.34475750 0.13623200 1.0
F F20 1 0.82239950 0.15677950 0.85235200 1.0
F F21 1 0.67807650 0.65524250 0.63623200 1.0
F F22 1 0.58656250 0.17715850 0.45522900 1.0
F F23 1 0.58656250 0.82284150 0.95522900 1.0
F F24 1 0.41464500 0.17936600 0.03691000 1.0
F F25 1 0.41464500 0.82063400 0.53691000 1.0
F F26 1 0.32239950 0.34322050 0.35235200 1.0
F F27 1 0.17807650 0.84475750 0.13623200 1.0
F F28 1 0.32239950 0.65677950 0.85235200 1.0
F F29 1 0.17807650 0.15524250 0.63623200 1.0
F F30 1 0.08656250 0.67715850 0.45522900 1.0
F F31 1 0.08656250 0.32284150 0.95522900 1.0
|
[
[
0.003994564189925687,
3.475096328355139,
0.447726482162104
],
[
0.0064736981489685284,
3.476477309587814,
3.976436946925582
],
[
2.5942611280365417,
1.3965209057037138,
1.1676214956983788
],
[
2.510105721952865,
1.394529385399751,
4.696387533388002
],
[
2.471420428702192,
4.836860116929106,
1.8236606457219169
],
[
-2.4619278904982442,
4.835130256227124,
-1.7059762174276025
],
[
-1.7863068632888395,
4.821523956924137,
-0.13081122765863712
],
[
1.7959220299553476,
4.829756543290154,
3.3975184494574076
],
[
0.9189181282471601,
4.010582703808279,
-1.2917933330796112
],
[
-0.907551193936887,
4.015287731095744,
2.2427400618589934
],
[
1.7535852444932636,
3.1166226736418228,
1.280874059265767
],
[
-0.7865067023716098,
1.7179745722849709,
0.2973207994205689
],
[
3.3512731725332228,
3.1160218256669046,
4.804615675256514
],
[
0.796326642076297,
1.7194912288668214,
3.820905656846692
],
[
3.45454333862576,
0.8311035791129129,
2.890950428699923
],
[
1.6477205478193477,
0.8332889213442688,
6.4254059493139275
]
] |
[
[
5.095204743796446,
0,
-0.0020840318911515263
],
[
-2.5464906133501564,
4.845548184824497,
-1.8740791228481117
],
[
0,
0,
7.06014385
]
] |
[
3,
3,
3,
3,
23,
23,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.028241
| 2.1913
| 0.005001
| 9
| 9
|
[
"F",
"Li",
"O",
"V"
] |
mp-1215335
|
mp-1215335
|
ZrAlAu2
|
# generated using pymatgen
data_ZrAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19934600
_cell_length_b 3.19934600
_cell_length_c 7.11271500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlAu2
_chemical_formula_sum 'Zr1 Al1 Au2'
_cell_volume 72.80443366
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.50000000 0.50000000 0.00000000 1
Au Au2 1 0.00000000 0.00000000 0.78059200 1
Au Au3 1 0.00000000 0.00000000 0.21940800 1
|
# generated using pymatgen
data_ZrAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19934600
_cell_length_b 3.19934600
_cell_length_c 7.11271500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlAu2
_chemical_formula_sum 'Zr1 Al1 Au2'
_cell_volume 72.80443366
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1.0
Al Al1 1 0.50000000 0.50000000 0.00000000 1.0
Au Au2 1 0.00000000 0.00000000 0.78059200 1.0
Au Au3 1 0.00000000 0.00000000 0.21940800 1.0
|
[
[
1.599673,
1.599673,
3.5563575
],
[
1.599673,
1.599673,
1.9590344191324438e-16
],
[
0,
0,
5.55212842728
],
[
0,
0,
1.56058657272
]
] |
[
[
3.199346,
0,
1.9590344191324438e-16
],
[
-1.9590344191324438e-16,
3.199346,
1.9590344191324438e-16
],
[
0,
0,
7.112715
]
] |
[
40,
13,
79,
79
] |
[
1,
1,
1
] | -0.486956
| 0
| 0.047142
| 123
| 123
|
[
"Al",
"Au",
"Zr"
] |
mp-555331
|
mp-555331
|
KGdPdO3
|
# generated using pymatgen
data_KGdPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87325824
_cell_length_b 6.87325824
_cell_length_c 7.55011111
_cell_angle_alpha 76.26053228
_cell_angle_beta 76.26053228
_cell_angle_gamma 33.30718272
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGdPdO3
_chemical_formula_sum 'K2 Gd2 Pd2 O6'
_cell_volume 189.74876545
_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 0.64458200 0.64458200 0.43527000 1
K K1 1 0.35541800 0.35541800 0.56473000 1
Gd Gd2 1 0.65019200 0.65019200 0.92383200 1
Gd Gd3 1 0.34980800 0.34980800 0.07616800 1
Pd Pd4 1 0.99224400 0.99224400 0.77724200 1
Pd Pd5 1 0.00775600 0.00775600 0.22275800 1
O O6 1 0.82833000 0.82833000 0.87055900 1
O O7 1 0.84713200 0.84713200 0.26882800 1
O O8 1 0.49299400 0.49299400 0.81905800 1
O O9 1 0.17167000 0.17167000 0.12944100 1
O O10 1 0.50700600 0.50700600 0.18094200 1
O O11 1 0.15286800 0.15286800 0.73117200 1
|
# generated using pymatgen
data_KGdPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.16991799
_cell_length_b 3.93954000
_cell_length_c 7.55011111
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.35362013
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGdPdO3
_chemical_formula_sum 'K4 Gd4 Pd4 O12'
_cell_volume 379.49753059
_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 0.64458200 0.00000000 0.56473000 1.0
K K1 1 0.85541800 0.50000000 0.43527000 1.0
K K2 1 0.14458200 0.50000000 0.56473000 1.0
K K3 1 0.35541800 0.00000000 0.43527000 1.0
Gd Gd4 1 0.65019200 0.00000000 0.07616800 1.0
Gd Gd5 1 0.84980800 0.50000000 0.92383200 1.0
Gd Gd6 1 0.15019200 0.50000000 0.07616800 1.0
Gd Gd7 1 0.34980800 0.00000000 0.92383200 1.0
Pd Pd8 1 0.99224400 0.00000000 0.22275800 1.0
Pd Pd9 1 0.50775600 0.50000000 0.77724200 1.0
Pd Pd10 1 0.49224400 0.50000000 0.22275800 1.0
Pd Pd11 1 0.00775600 0.00000000 0.77724200 1.0
O O12 1 0.82833000 0.00000000 0.12944100 1.0
O O13 1 0.84713200 0.00000000 0.73117200 1.0
O O14 1 0.99299400 0.50000000 0.18094200 1.0
O O15 1 0.67167000 0.50000000 0.87055900 1.0
O O16 1 0.50700600 0.00000000 0.81905800 1.0
O O17 1 0.65286800 0.50000000 0.26882800 1.0
O O18 1 0.32833000 0.50000000 0.12944100 1.0
O O19 1 0.34713200 0.50000000 0.73117200 1.0
O O20 1 0.49299400 0.00000000 0.18094200 1.0
O O21 1 0.17167000 0.00000000 0.87055900 1.0
O O22 1 0.00700600 0.50000000 0.81905800 1.0
O O23 1 0.15286800 0.00000000 0.26882800 1.0
|
[
[
-1.070529765218015e-15,
4.534709970574797,
2.1259331778041353
],
[
1.9697699990556388,
1.8446939574406633,
3.7917286963024024
],
[
-1.1067706471652042e-15,
4.463133058502463,
5.832946642354679
],
[
1.9697699990556379,
1.9162708695129953,
0.08471523175185847
],
[
4.1435446871707107e-16,
0.09895731373137565,
5.8429409068114415
],
[
1.9697699990556372,
6.280446614284085,
0.07472096729509792
],
[
-9.17799486919449e-16,
2.190304544644828,
6.0123320571588295
],
[
-4.3874584917324995e-16,
1.950413439335735,
1.530582769893956
],
[
1.969769999055639,
0.08938820783935279,
6.1611050268410406
],
[
1.9697699990556379,
4.189099383370633,
-0.09467018305229051
],
[
-1.0749951486025966e-15,
6.290015720176108,
-0.24344315273450273
],
[
1.9697699990556377,
4.428990488679726,
4.387079104212582
]
] |
[
[
3.9395399981112775,
0,
2.412272524399973e-16
],
[
-1.9697699990556403,
6.379403928015461,
-1.632449235893462
],
[
0,
0,
7.55011111
]
] |
[
19,
19,
64,
64,
46,
46,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.302704
| 0.7991
| 0.036451
| 12
| 12
|
[
"Gd",
"K",
"O",
"Pd"
] |
mp-1190080
|
mp-1190080
|
BeCl2
|
# generated using pymatgen
data_BeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53459202
_cell_length_b 8.53459202
_cell_length_c 8.53459202
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCl2
_chemical_formula_sum 'Be6 Cl12'
_cell_volume 478.54899132
_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
Be Be0 1 0.50000000 0.25000000 0.75000000 1
Be Be1 1 0.25000000 0.50000000 0.75000000 1
Be Be2 1 0.25000000 0.75000000 0.50000000 1
Be Be3 1 0.75000000 0.50000000 0.25000000 1
Be Be4 1 0.75000000 0.25000000 0.50000000 1
Be Be5 1 0.50000000 0.75000000 0.25000000 1
Cl Cl6 1 0.25759800 0.52612100 0.00000000 1
Cl Cl7 1 0.00000000 0.52612100 0.25759800 1
Cl Cl8 1 0.74240200 0.26852200 0.74240200 1
Cl Cl9 1 0.74240200 0.74240200 0.26852200 1
Cl Cl10 1 0.00000000 0.25759800 0.52612100 1
Cl Cl11 1 0.25759800 0.00000000 0.52612100 1
Cl Cl12 1 0.52612100 0.25759800 0.00000000 1
Cl Cl13 1 0.26852200 0.74240200 0.74240200 1
Cl Cl14 1 0.52612100 0.00000000 0.25759800 1
Cl Cl15 1 0.47387900 0.47387900 0.73147800 1
Cl Cl16 1 0.73147800 0.47387900 0.47387900 1
Cl Cl17 1 0.47387900 0.73147800 0.47387900 1
|
# generated using pymatgen
data_BeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85489800
_cell_length_b 9.85489800
_cell_length_c 9.85489800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCl2
_chemical_formula_sum 'Be12 Cl24'
_cell_volume 957.09798291
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.50000000 0.00000000 0.25000000 1.0
Be Be1 1 0.25000000 0.00000000 0.50000000 1.0
Be Be2 1 0.00000000 0.25000000 0.50000000 1.0
Be Be3 1 0.25000000 0.50000000 0.00000000 1.0
Be Be4 1 0.50000000 0.25000000 0.00000000 1.0
Be Be5 1 0.00000000 0.50000000 0.25000000 1.0
Be Be6 1 0.00000000 0.50000000 0.75000000 1.0
Be Be7 1 0.75000000 0.50000000 0.00000000 1.0
Be Be8 1 0.50000000 0.75000000 0.00000000 1.0
Be Be9 1 0.75000000 0.00000000 0.50000000 1.0
Be Be10 1 0.00000000 0.75000000 0.50000000 1.0
Be Be11 1 0.50000000 0.00000000 0.75000000 1.0
Cl Cl12 1 0.86573850 0.39185950 0.13426150 1.0
Cl Cl13 1 0.86573850 0.13426150 0.39185950 1.0
Cl Cl14 1 0.60814050 0.13426150 0.13426150 1.0
Cl Cl15 1 0.13426150 0.60814050 0.13426150 1.0
Cl Cl16 1 0.13426150 0.86573850 0.39185950 1.0
Cl Cl17 1 0.39185950 0.86573850 0.13426150 1.0
Cl Cl18 1 0.13426150 0.39185950 0.86573850 1.0
Cl Cl19 1 0.13426150 0.13426150 0.60814050 1.0
Cl Cl20 1 0.39185950 0.13426150 0.86573850 1.0
Cl Cl21 1 0.36573850 0.10814050 0.36573850 1.0
Cl Cl22 1 0.36573850 0.36573850 0.10814050 1.0
Cl Cl23 1 0.10814050 0.36573850 0.36573850 1.0
Cl Cl24 1 0.36573850 0.89185950 0.63426150 1.0
Cl Cl25 1 0.36573850 0.63426150 0.89185950 1.0
Cl Cl26 1 0.10814050 0.63426150 0.63426150 1.0
Cl Cl27 1 0.63426150 0.10814050 0.63426150 1.0
Cl Cl28 1 0.63426150 0.36573850 0.89185950 1.0
Cl Cl29 1 0.89185950 0.36573850 0.63426150 1.0
Cl Cl30 1 0.63426150 0.89185950 0.36573850 1.0
Cl Cl31 1 0.63426150 0.63426150 0.10814050 1.0
Cl Cl32 1 0.89185950 0.63426150 0.36573850 1.0
Cl Cl33 1 0.86573850 0.60814050 0.86573850 1.0
Cl Cl34 1 0.86573850 0.86573850 0.60814050 1.0
Cl Cl35 1 0.60814050 0.86573850 0.86573850 1.0
|
[
[
0,
3.484232601874977,
4.267296009999999
],
[
-1.0058113155288668,
5.2263489028124654,
1.4224320034909983
],
[
3.0174339465866007,
1.7421163009374885,
4.267296009527003
],
[
5.029056577644335,
1.7421163009374883,
1.4224320025450052
],
[
1.0058113155288668,
5.2263489028124654,
-1.4224320034909987
],
[
4.023245262115468,
3.4842326018749765,
-1.4224320039639955
],
[
-2.116713820549451,
3.666255881462128,
0.7017511394482914
],
[
4.893396770651063,
1.8711931819065486,
3.460154038125478
],
[
-0.043949931243348936,
3.666248912996925,
6.305020890430102
],
[
3.9792953308721186,
3.3022162907530275,
0.6152928764661064
],
[
0.8701515085355952,
5.097272021843406,
0.6152900320894726
],
[
1.9065314415660153,
3.3022093222878257,
3.546615145484295
],
[
-1.03637993303042,
1.7950626995555803,
3.757396809927557
],
[
-1.950485396054627,
6.968465203749954,
0.9125242688121595
],
[
2.986865329085047,
5.173402504194374,
-1.9323312040364387
],
[
-0.8262015772922459,
5.1733955357291705,
3.4601511941580445
],
[
0.21018237898343717,
6.968465203749954,
-2.1431043329911086
],
[
3.1970436848232215,
1.7950696680207838,
6.305015200194049
]
] |
[
[
8.046490524230935,
0,
-2.844864007927991
],
[
-4.023245262115467,
6.968465203749954,
-2.844864006036005
],
[
0,
0,
8.53459202
]
] |
[
4,
4,
4,
4,
4,
4,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.810958
| 6.5805
| 0.026509
| 217
| 217
|
[
"Be",
"Cl"
] |
mp-569204
|
mp-569204
|
Tl(CuTe)2
|
# generated using pymatgen
data_Tl(CuTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29147014
_cell_length_b 8.29147014
_cell_length_c 8.29147014
_cell_angle_alpha 152.01529976
_cell_angle_beta 152.01529976
_cell_angle_gamma 39.99096012
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(CuTe)2
_chemical_formula_sum 'Tl1 Cu2 Te2'
_cell_volume 125.26737886
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Te Te3 1 0.64006100 0.64006100 0.00000000 1
Te Te4 1 0.35993900 0.35993900 0.00000000 1
|
# generated using pymatgen
data_Tl(CuTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00962800
_cell_length_b 4.00962800
_cell_length_c 15.58331399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(CuTe)2
_chemical_formula_sum 'Tl2 Cu4 Te4'
_cell_volume 250.53475734
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1.0
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
Te Te6 1 0.50000000 0.50000000 0.85993900 1.0
Te Te7 1 0.00000000 0.00000000 0.64006100 1.0
Te Te8 1 0.00000000 0.00000000 0.35993900 1.0
Te Te9 1 0.50000000 0.50000000 0.14006100 1.0
|
[
[
0,
0,
0
],
[
0.7914745823547228,
2.9123600048143787,
3.1762377184219157
],
[
2.857594452800526,
0.9707866682714594,
3.1762377183259627
],
[
2.3356267757105034,
2.4854507427219947,
1.081548309798824
],
[
1.3134422594447452,
1.3976959303638434,
5.270927126949053
]
] |
[
[
3.8906543880234277,
0,
-0.9694973517220133
],
[
-0.24158535286817878,
3.883146673085838,
-0.9694973515301076
],
[
0,
0,
8.29147014
]
] |
[
81,
29,
29,
52,
52
] |
[
1,
1,
1
] | -0.327909
| 0
| 0
| 139
| 139
|
[
"Tl",
"Cu",
"Te"
] |
mp-1225392
|
mp-1225392
|
Dy4Ni3Bi8
|
# generated using pymatgen
data_Dy4Ni3Bi8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55033300
_cell_length_b 4.55033300
_cell_length_c 18.67198600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4Ni3Bi8
_chemical_formula_sum 'Dy4 Ni3 Bi8'
_cell_volume 386.61337395
_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 0.50000000 0.00000000 0.38601600 1
Dy Dy1 1 0.50000000 0.00000000 0.88649300 1
Dy Dy2 1 0.00000000 0.50000000 0.11350700 1
Dy Dy3 1 0.00000000 0.50000000 0.61398400 1
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1
Bi Bi7 1 0.50000000 0.00000000 0.06985600 1
Bi Bi8 1 0.50000000 0.00000000 0.57409200 1
Bi Bi9 1 0.00000000 0.50000000 0.42590800 1
Bi Bi10 1 0.00000000 0.50000000 0.93014400 1
Bi Bi11 1 0.50000000 0.50000000 0.24984500 1
Bi Bi12 1 0.50000000 0.50000000 0.75015500 1
Bi Bi13 1 0.00000000 0.00000000 0.24976200 1
Bi Bi14 1 0.00000000 0.00000000 0.75023800 1
|
# generated using pymatgen
data_Dy4Ni3Bi8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55033300
_cell_length_b 4.55033300
_cell_length_c 18.67198600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4Ni3Bi8
_chemical_formula_sum 'Dy4 Ni3 Bi8'
_cell_volume 386.61337395
_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 0.50000000 0.00000000 0.38601600 1.0
Dy Dy1 1 0.50000000 0.00000000 0.88649300 1.0
Dy Dy2 1 0.00000000 0.50000000 0.11350700 1.0
Dy Dy3 1 0.00000000 0.50000000 0.61398400 1.0
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.06985600 1.0
Bi Bi8 1 0.50000000 0.00000000 0.57409200 1.0
Bi Bi9 1 0.00000000 0.50000000 0.42590800 1.0
Bi Bi10 1 0.00000000 0.50000000 0.93014400 1.0
Bi Bi11 1 0.50000000 0.50000000 0.24984500 1.0
Bi Bi12 1 0.50000000 0.50000000 0.75015500 1.0
Bi Bi13 1 0.00000000 0.00000000 0.24976200 1.0
Bi Bi14 1 0.00000000 0.00000000 0.75023800 1.0
|
[
[
2.2751665,
0,
7.207685347776001
],
[
2.2751665,
0,
16.552584885098
],
[
-1.3931376858761434e-16,
2.2751665,
2.1194011149020002
],
[
-1.3931376858761434e-16,
2.2751665,
11.464300652224
],
[
2.2751665,
2.2751665,
9.335993
],
[
0,
0,
0
],
[
0,
0,
9.335993
],
[
2.2751665,
0,
1.3043502540160001
],
[
2.2751665,
0,
10.719437786712001
],
[
-1.3931376858761434e-16,
2.2751665,
7.952548213288001
],
[
-1.3931376858761434e-16,
2.2751665,
17.367635745984
],
[
2.2751665,
2.2751665,
4.665102342170001
],
[
2.2751665,
2.2751665,
14.00688365783
],
[
0,
0,
4.663552567332
],
[
0,
0,
14.008433432668
]
] |
[
[
4.550333,
0,
2.786275371752287e-16
],
[
-2.786275371752287e-16,
4.550333,
2.786275371752287e-16
],
[
0,
0,
18.671986
]
] |
[
66,
66,
66,
66,
28,
28,
28,
83,
83,
83,
83,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.46758
| 0
| 0.048941
| 115
| 115
|
[
"Bi",
"Dy",
"Ni"
] |
mp-762337
|
mp-762337
|
Li2CuF5
|
# generated using pymatgen
data_Li2CuF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91333000
_cell_length_b 7.31676500
_cell_length_c 8.62508300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuF5
_chemical_formula_sum 'Li4 Cu2 F10'
_cell_volume 183.85357142
_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 0.93565500 0.85776700 1
Li Li1 1 0.00000000 0.43565500 0.64223300 1
Li Li2 1 0.00000000 0.56434500 0.35776700 1
Li Li3 1 0.00000000 0.06434500 0.14223300 1
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1
F F6 1 0.50000000 0.00000000 0.00000000 1
F F7 1 0.00000000 0.66383900 0.94166800 1
F F8 1 0.50000000 0.40586800 0.79572000 1
F F9 1 0.50000000 0.90586800 0.70428000 1
F F10 1 0.00000000 0.16383900 0.55833200 1
F F11 1 0.50000000 0.50000000 0.50000000 1
F F12 1 0.00000000 0.83616100 0.44166800 1
F F13 1 0.50000000 0.09413200 0.29572000 1
F F14 1 0.50000000 0.59413200 0.20428000 1
F F15 1 0.00000000 0.33616100 0.05833200 1
|
# generated using pymatgen
data_Li2CuF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91333000
_cell_length_b 7.31676500
_cell_length_c 8.62508300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuF5
_chemical_formula_sum 'Li4 Cu2 F10'
_cell_volume 183.85357142
_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 0.93565500 0.85776700 1.0
Li Li1 1 0.00000000 0.43565500 0.64223300 1.0
Li Li2 1 0.00000000 0.56434500 0.35776700 1.0
Li Li3 1 0.00000000 0.06434500 0.14223300 1.0
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1.0
F F6 1 0.50000000 0.00000000 0.00000000 1.0
F F7 1 0.00000000 0.66383900 0.94166800 1.0
F F8 1 0.50000000 0.40586800 0.79572000 1.0
F F9 1 0.50000000 0.90586800 0.70428000 1.0
F F10 1 0.00000000 0.16383900 0.55833200 1.0
F F11 1 0.50000000 0.50000000 0.50000000 1.0
F F12 1 0.00000000 0.83616100 0.44166800 1.0
F F13 1 0.50000000 0.09413200 0.29572000 1.0
F F14 1 0.50000000 0.59413200 0.20428000 1.0
F F15 1 0.00000000 0.33616100 0.05833200 1.0
|
[
[
-4.1919462497716185e-16,
6.845967756075,
7.398311569661
],
[
-1.9518330404307725e-16,
3.187585256075,
5.539312930339
],
[
-2.5283933782509195e-16,
4.129179743925,
3.085770069661
],
[
-2.882801689100735e-17,
0.470797243925,
1.226771430339
],
[
1.4566649999999999,
3.6583825,
3.132063274180836e-16
],
[
1.456665,
0,
4.3125415
],
[
1.456665,
0,
8.919500648399897e-17
],
[
-2.9741490255512357e-16,
4.857153960834999,
8.121964658444
],
[
1.4566649999999999,
2.96964077702,
6.86315104476
],
[
1.4566649999999997,
6.6280232770200005,
6.074473455240001
],
[
-7.340358162103898e-17,
1.1987714608350002,
4.815659841556
],
[
1.4566649999999999,
3.6583825,
4.3125415
],
[
-3.7461906024713024e-16,
6.117993539165001,
3.8094231584440004
],
[
1.456665,
0.6887417229799999,
2.55060954476
],
[
1.4566649999999999,
4.34712422298,
1.7619319552400003
],
[
-1.5060773931304563e-16,
2.459611039165,
0.5031183415560002
]
] |
[
[
2.91333,
0,
1.7839001296799794e-16
],
[
-4.480226418681692e-16,
7.316765,
4.480226418681692e-16
],
[
0,
0,
8.625083
]
] |
[
3,
3,
3,
3,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.404846
| 0.2689
| 0.056978
| 55
| 55
|
[
"Cu",
"F",
"Li"
] |
mp-862744
|
mp-862744
|
Pm2ZnIr
|
# generated using pymatgen
data_Pm2ZnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06278132
_cell_length_b 5.06278132
_cell_length_c 5.06278132
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2ZnIr
_chemical_formula_sum 'Pm2 Zn1 Ir1'
_cell_volume 91.75981053
_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
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pm2ZnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15985401
_cell_length_b 7.15985401
_cell_length_c 7.15985401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2ZnIr
_chemical_formula_sum 'Pm8 Zn4 Ir4'
_cell_volume 367.03924306
_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
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.384497236925313,
3.1003077283235694,
7.5941719800000005
],
[
1.4614990789751043,
1.0334359094411907,
2.531390660000001
],
[
0,
0,
0
],
[
2.922998157950209,
2.0668718188823796,
5.062781320000001
]
] |
[
[
4.384497236925313,
0,
2.5313906600000005
],
[
1.4614990789751032,
4.133743637764759,
2.53139066
],
[
0,
0,
5.062781319999999
]
] |
[
61,
61,
30,
77
] |
[
1,
1,
1
] | -0.513652
| 0
| 0
| 225
| 225
|
[
"Ir",
"Pm",
"Zn"
] |
mp-20937
|
mp-20937
|
Cr3C2
|
# generated using pymatgen
data_Cr3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.78836900
_cell_length_b 5.48245000
_cell_length_c 11.51010000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3C2
_chemical_formula_sum 'Cr12 C8'
_cell_volume 175.95597632
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.75000000 0.51669300 0.09683400 1
Cr Cr1 1 0.25000000 0.48330700 0.90316600 1
Cr Cr2 1 0.75000000 0.01669300 0.40316600 1
Cr Cr3 1 0.25000000 0.98330700 0.59683400 1
Cr Cr4 1 0.25000000 0.31644100 0.27364300 1
Cr Cr5 1 0.75000000 0.68355900 0.72635700 1
Cr Cr6 1 0.25000000 0.81644100 0.22635700 1
Cr Cr7 1 0.75000000 0.18355900 0.77364300 1
Cr Cr8 1 0.25000000 0.63372800 0.43177400 1
Cr Cr9 1 0.75000000 0.36627200 0.56822600 1
Cr Cr10 1 0.25000000 0.13372800 0.06822600 1
Cr Cr11 1 0.75000000 0.86627200 0.93177400 1
C C12 1 0.75000000 0.10133300 0.20230600 1
C C13 1 0.25000000 0.89866700 0.79769400 1
C C14 1 0.75000000 0.60133300 0.29769400 1
C C15 1 0.25000000 0.39866700 0.70230600 1
C C16 1 0.25000000 0.26290900 0.45096600 1
C C17 1 0.75000000 0.73709100 0.54903400 1
C C18 1 0.25000000 0.76290900 0.04903400 1
C C19 1 0.75000000 0.23709100 0.95096600 1
|
# generated using pymatgen
data_Cr3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.78836900
_cell_length_b 5.48245000
_cell_length_c 11.51010000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3C2
_chemical_formula_sum 'Cr12 C8'
_cell_volume 175.95597632
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.75000000 0.01669300 0.59683400 1.0
Cr Cr1 1 0.25000000 0.98330700 0.40316600 1.0
Cr Cr2 1 0.75000000 0.51669300 0.90316600 1.0
Cr Cr3 1 0.25000000 0.48330700 0.09683400 1.0
Cr Cr4 1 0.25000000 0.81644100 0.77364300 1.0
Cr Cr5 1 0.75000000 0.18355900 0.22635700 1.0
Cr Cr6 1 0.25000000 0.31644100 0.72635700 1.0
Cr Cr7 1 0.75000000 0.68355900 0.27364300 1.0
Cr Cr8 1 0.25000000 0.13372800 0.93177400 1.0
Cr Cr9 1 0.75000000 0.86627200 0.06822600 1.0
Cr Cr10 1 0.25000000 0.63372800 0.56822600 1.0
Cr Cr11 1 0.75000000 0.36627200 0.43177400 1.0
C C12 1 0.75000000 0.60133300 0.70230600 1.0
C C13 1 0.25000000 0.39866700 0.29769400 1.0
C C14 1 0.75000000 0.10133300 0.79769400 1.0
C C15 1 0.25000000 0.89866700 0.20230600 1.0
C C16 1 0.25000000 0.76290900 0.95096600 1.0
C C17 1 0.75000000 0.23709100 0.04903400 1.0
C C18 1 0.25000000 0.26290900 0.54903400 1.0
C C19 1 0.75000000 0.73709100 0.45096600 1.0
|
[
[
2.09127675,
2.83274353785,
1.1145690234000003
],
[
0.6970922499999999,
2.64970646215,
10.3955309766
],
[
2.09127675,
0.09151853785,
4.6404809766
],
[
0.6970922499999996,
5.39093146215,
6.869619023399999
],
[
0.6970922499999999,
1.7348719604499998,
3.1496582943000004
],
[
2.0912767499999996,
3.74757803955,
8.3604417057
],
[
0.6970922499999997,
4.47609696045,
2.6053917057000002
],
[
2.09127675,
1.00635303955,
8.904708294299999
],
[
0.6970922499999997,
3.4743820735999997,
4.9697619174
],
[
2.09127675,
2.0080679264,
6.5403380826
],
[
0.69709225,
0.7331570736,
0.7852880826
],
[
2.0912767499999996,
4.7492929264,
10.7248119174
],
[
2.09127675,
0.5555531058500001,
2.3285622906000003
],
[
0.6970922499999996,
4.92689689415,
9.1815377094
],
[
2.09127675,
3.29677810585,
3.4264877094000004
],
[
0.6970922499999999,
2.18567189415,
8.0836122906
],
[
0.6970922499999999,
1.44138544705,
5.190663756599999
],
[
2.0912767499999996,
4.04106455295,
6.3194362434
],
[
0.6970922499999997,
4.18261044705,
0.5643862434000003
],
[
2.09127675,
1.29983955295,
10.9457137566
]
] |
[
[
2.788369,
0,
1.707383585345853e-16
],
[
-3.357032421992703e-16,
5.48245,
3.357032421992703e-16
],
[
0,
0,
11.5101
]
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.100267
| 0
| 0
| 62
| 62
|
[
"Cr",
"C"
] |
mp-850231
|
mp-850231
|
Li2TiFe3O8
|
# generated using pymatgen
data_Li2TiFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98457312
_cell_length_b 5.98541737
_cell_length_c 5.98556926
_cell_angle_alpha 60.00658634
_cell_angle_beta 60.02249321
_cell_angle_gamma 60.02545889
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFe3O8
_chemical_formula_sum 'Li2 Ti1 Fe3 O8'
_cell_volume 151.66906194
_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 0.12557800 0.12560500 0.12558400 1
Li Li1 1 0.87442600 0.87442400 0.87439500 1
Ti Ti2 1 0.50000700 0.50001000 0.49999400 1
Fe Fe3 1 0.00013500 0.49992600 0.49989200 1
Fe Fe4 1 0.49991700 0.99994300 0.50018200 1
Fe Fe5 1 0.49991600 0.50000100 0.00002300 1
O O6 1 0.26300100 0.26292400 0.26289900 1
O O7 1 0.26564000 0.26572400 0.71427400 1
O O8 1 0.26563000 0.71429600 0.26570100 1
O O9 1 0.71429600 0.26561400 0.26560200 1
O O10 1 0.28570400 0.73441000 0.73438400 1
O O11 1 0.73437500 0.28572900 0.73428000 1
O O12 1 0.73436600 0.73430000 0.28570800 1
O O13 1 0.73700900 0.73709300 0.73708200 1
|
# generated using pymatgen
data_Li2TiFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98669371
_cell_length_b 5.98669371
_cell_length_c 14.65863861
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFe3O8
_chemical_formula_sum 'Li6 Ti3 Fe9 O24'
_cell_volume 454.98632944
_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
Li Li0 1 0.66666667 0.33333333 0.45891267 1.0
Li Li1 1 0.66666667 0.33333333 0.20775400 1.0
Li Li2 1 0.33333333 0.66666667 0.79224600 1.0
Li Li3 1 0.33333333 0.66666667 0.54108733 1.0
Li Li4 1 0.00000000 0.00000000 0.12557933 1.0
Li Li5 1 0.00000000 0.00000000 0.87442067 1.0
Ti Ti6 1 0.66666667 0.33333333 0.83333333 1.0
Ti Ti7 1 0.33333333 0.66666667 0.16666667 1.0
Ti Ti8 1 1.00000000 1.00000000 0.50000000 1.0
Fe Fe9 1 0.33333333 0.16666667 0.66666667 1.0
Fe Fe10 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe11 1 0.83333333 0.66666667 0.66666667 1.0
Fe Fe12 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe13 1 0.16666667 0.83333333 0.33333333 1.0
Fe Fe14 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe15 1 0.66666667 0.83333333 0.33333333 1.0
Fe Fe16 1 0.83333333 0.16666667 0.66666667 1.0
Fe Fe17 1 0.16666667 0.33333333 0.33333333 1.0
O O18 1 0.66666667 0.33333333 0.59626500 1.0
O O19 1 0.51713117 0.03426233 0.74853633 1.0
O O20 1 0.51713117 0.48286883 0.74853633 1.0
O O21 1 0.96573767 0.48286883 0.74853633 1.0
O O22 1 0.36759567 0.18379783 0.91813033 1.0
O O23 1 0.81620217 0.18379783 0.91813033 1.0
O O24 1 0.81620217 0.63240433 0.91813033 1.0
O O25 1 0.66666667 0.33333333 0.07040167 1.0
O O26 1 0.33333333 0.66666667 0.92959833 1.0
O O27 1 0.18379783 0.36759567 0.08186967 1.0
O O28 1 0.18379783 0.81620217 0.08186967 1.0
O O29 1 0.63240433 0.81620217 0.08186967 1.0
O O30 1 0.03426233 0.51713117 0.25146367 1.0
O O31 1 0.48286883 0.51713117 0.25146367 1.0
O O32 1 0.48286883 0.96573767 0.25146367 1.0
O O33 1 0.33333333 0.66666667 0.40373500 1.0
O O34 1 0.00000000 0.00000000 0.26293167 1.0
O O35 1 0.85046450 0.70092900 0.41520300 1.0
O O36 1 0.85046450 0.14953550 0.41520300 1.0
O O37 1 0.29907100 0.14953550 0.41520300 1.0
O O38 1 0.70092900 0.85046450 0.58479700 1.0
O O39 1 0.14953550 0.85046450 0.58479700 1.0
O O40 1 0.14953550 0.29907100 0.58479700 1.0
O O41 1 0.00000000 0.00000000 0.73706833 1.0
|
[
[
0.8678251980331945,
0.6139546136057382,
1.5030258821398623
],
[
6.042521188015605,
4.274166227837937,
10.464880881055109
],
[
3.4551913444675924,
2.444038424815932,
5.9839818034098755
],
[
0.8637265488089183,
2.4436278345723683,
4.488376857147488
],
[
4.317763584938904,
4.887700475241931,
7.480693897223117
],
[
3.454704066720623,
2.4439944330041223,
2.9910717130016033
],
[
1.8172764639284862,
1.285167014272323,
3.1467376176136606
],
[
1.8357906169393434,
1.2988533557244633,
5.8647431323379955
],
[
2.6101126222865263,
3.4914639121064006,
4.521926493974122
],
[
4.161418471856267,
1.2983156780245577,
4.520451020310283
],
[
2.7488985467812634,
3.5897807235236674,
7.447470720298835
],
[
4.300232042493258,
1.3966373774209149,
7.445983262159826
],
[
5.074557505498188,
3.589243045823762,
6.103172607504076
],
[
5.09308031021327,
3.6028951714222717,
8.821163152876201
]
] |
[
[
5.183966666885454,
0,
2.990251665871462
],
[
1.7263089203379876,
4.887979090050064,
2.9921128020000465
],
[
0,
0,
5.98556926
]
] |
[
3,
3,
22,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.146939
| 0
| 0.046374
| 166
| 166
|
[
"Fe",
"Li",
"O",
"Ti"
] |
mp-1185539
|
mp-1185539
|
CeGd3
|
# generated using pymatgen
data_CeGd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02957200
_cell_length_b 5.02957200
_cell_length_c 5.02957200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGd3
_chemical_formula_sum 'Ce1 Gd3'
_cell_volume 127.23104341
_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
Gd Gd1 1 0.00000000 0.50000000 0.50000000 1
Gd Gd2 1 0.50000000 0.00000000 0.50000000 1
Gd Gd3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_CeGd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02957200
_cell_length_b 5.02957200
_cell_length_c 5.02957200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGd3
_chemical_formula_sum 'Ce1 Gd3'
_cell_volume 127.23104341
_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
Gd Gd1 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd2 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.539862312720288e-16,
2.514786,
2.514786
],
[
2.514786,
0,
2.514786
],
[
2.514786,
2.514786,
3.079724625440576e-16
]
] |
[
[
5.029572,
0,
3.079724625440576e-16
],
[
-3.079724625440576e-16,
5.029572,
3.079724625440576e-16
],
[
0,
0,
5.029572
]
] |
[
58,
64,
64,
64
] |
[
1,
1,
1
] | 0.078652
| 0
| 0.078652
| 221
| 221
|
[
"Ce",
"Gd"
] |
mp-1114473
|
mp-1114473
|
Rb2TlCoF6
|
# generated using pymatgen
data_Rb2TlCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44666500
_cell_length_b 6.44666554
_cell_length_c 6.44666534
_cell_angle_alpha 59.99999739
_cell_angle_beta 59.99999661
_cell_angle_gamma 59.99999766
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlCoF6
_chemical_formula_sum 'Rb2 Tl1 Co1 F6'
_cell_volume 189.44813863
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.21498500 0.78501500 0.21498500 1
F F5 1 0.78501500 0.78501500 0.21498500 1
F F6 1 0.78501500 0.21498500 0.78501500 1
F F7 1 0.78501500 0.21498500 0.21498500 1
F F8 1 0.21498500 0.78501500 0.78501500 1
F F9 1 0.21498500 0.21498500 0.78501500 1
|
# generated using pymatgen
data_Rb2TlCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11696130
_cell_length_b 9.11696130
_cell_length_c 9.11696130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlCoF6
_chemical_formula_sum 'Rb8 Tl4 Co4 F24'
_cell_volume 757.79255405
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb2 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Co Co12 1 0.00000000 0.00000000 0.00000000 1.0
Co Co13 1 0.00000000 0.50000000 0.50000000 1.0
Co Co14 1 0.50000000 0.00000000 0.50000000 1.0
Co Co15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.78501500 0.00000000 1.0
F F17 1 0.28501500 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.21498500 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71498500 1.0
F F20 1 0.00000000 0.50000000 0.28501500 1.0
F F21 1 0.71498500 0.50000000 0.00000000 1.0
F F22 1 0.00000000 0.28501500 0.50000000 1.0
F F23 1 0.28501500 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.71498500 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21498500 1.0
F F26 1 0.00000000 0.00000000 0.78501500 1.0
F F27 1 0.71498500 0.00000000 0.50000000 1.0
F F28 1 0.50000000 0.78501500 0.50000000 1.0
F F29 1 0.78501500 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.21498500 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21498500 1.0
F F32 1 0.50000000 0.50000000 0.78501500 1.0
F F33 1 0.21498500 0.50000000 0.50000000 1.0
F F34 1 0.50000000 0.28501500 0.00000000 1.0
F F35 1 0.78501500 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.71498500 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71498500 1.0
F F38 1 0.50000000 0.00000000 0.28501500 1.0
F F39 1 0.21498500 0.00000000 0.00000000 1.0
|
[
[
5.582975741687169,
3.947760000631776,
9.66999822748419
],
[
1.860991913895725,
1.3159200002105913,
3.22333274249473
],
[
3.7219838277914463,
2.6318400004211835,
6.446665484989459
],
[
0,
0,
0
],
[
2.661162483046859,
4.132067755861271,
8.284061666639765
],
[
5.8436262691474035,
4.13206775586127,
6.446665737513952
],
[
4.782805172536034,
1.1316122449810946,
4.609269303339153
],
[
2.661162483046859,
4.132067755861271,
4.609269192755719
],
[
4.782805172536034,
1.1316122449810952,
8.284061777223199
],
[
1.6003413864354887,
1.1316122449810957,
6.446665232464966
]
] |
[
[
5.582975959336429,
0,
3.223333060993692
],
[
1.8609916962464614,
5.263680000842368,
3.2233328669978785
],
[
0,
0,
6.446665041987347
]
] |
[
37,
37,
81,
27,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.478755
| 2.0341
| 0.07589
| 225
| 225
|
[
"Co",
"F",
"Rb",
"Tl"
] |
mp-1095184
|
mp-1095184
|
NpSe3
|
# generated using pymatgen
data_NpSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06623200
_cell_length_b 5.70468200
_cell_length_c 9.51320864
_cell_angle_alpha 82.67545113
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpSe3
_chemical_formula_sum 'Np2 Se6'
_cell_volume 218.87300231
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.25000000 0.71872400 0.14738500 1
Np Np1 1 0.75000000 0.28127600 0.85261500 1
Se Se2 1 0.25000000 0.53405900 0.67588700 1
Se Se3 1 0.75000000 0.46594100 0.32411300 1
Se Se4 1 0.25000000 0.23399000 0.06845800 1
Se Se5 1 0.75000000 0.76601000 0.93154200 1
Se Se6 1 0.25000000 0.12114000 0.66563400 1
Se Se7 1 0.75000000 0.87886000 0.33436600 1
|
# generated using pymatgen
data_NpSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70468200
_cell_length_b 4.06623200
_cell_length_c 9.51320864
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.32454887
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpSe3
_chemical_formula_sum 'Np2 Se6'
_cell_volume 218.87300225
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.71872400 0.25000000 0.85261500 1.0
Np Np1 1 0.28127600 0.75000000 0.14738500 1.0
Se Se2 1 0.53405900 0.25000000 0.32411300 1.0
Se Se3 1 0.46594100 0.75000000 0.67588700 1.0
Se Se4 1 0.23399000 0.25000000 0.93154200 1.0
Se Se5 1 0.76601000 0.75000000 0.06845800 1.0
Se Se6 1 0.12114000 0.25000000 0.33436600 1.0
Se Se7 1 0.87886000 0.75000000 0.66563400 1.0
|
[
[
3.0496740000000004,
1.591496533716747,
1.1975357288871769
],
[
1.0165579999999999,
4.066634745584534,
7.588385383846995
],
[
3.0496740000000004,
2.636355346408919,
6.090980970321913
],
[
1.0165579999999999,
3.0217759328923637,
2.6949401424122588
],
[
3.049674,
4.334185141257574,
0.09414571831622275
],
[
1.016558,
1.323946138043707,
8.691775394417949
],
[
3.049674,
4.972705256126725,
5.6931312036649135
],
[
1.016558,
0.6854260231745568,
3.0927899090692574
]
] |
[
[
4.066232,
0,
2.4898490016952706e-16
],
[
-3.4646061801759166e-16,
5.658131279301282,
-0.7272875272658288
],
[
0,
0,
9.51320864
]
] |
[
93,
93,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.225058
| 0
| 0
| 11
| 11
|
[
"Np",
"Se"
] |
mp-1228150
|
mp-1228150
|
Ba3LaNb3O12
|
# generated using pymatgen
data_Ba3LaNb3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93219031
_cell_length_b 9.93219031
_cell_length_c 9.93218995
_cell_angle_alpha 34.14224127
_cell_angle_beta 34.14224127
_cell_angle_gamma 34.14223902
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3LaNb3O12
_chemical_formula_sum 'Ba3 La1 Nb3 O12'
_cell_volume 275.17611772
_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 0.71027000 0.71027000 0.71027000 1
Ba Ba1 1 0.28852800 0.28852800 0.28852800 1
Ba Ba2 1 0.13114400 0.13114400 0.13114400 1
La La3 1 0.85379600 0.85379600 0.85379600 1
Nb Nb4 1 0.57475000 0.57475000 0.57475000 1
Nb Nb5 1 0.42392400 0.42392400 0.42392400 1
Nb Nb6 1 0.99870500 0.99870500 0.99870500 1
O O7 1 0.20887700 0.71245800 0.20887700 1
O O8 1 0.20887700 0.20887700 0.71245800 1
O O9 1 0.71245800 0.20887700 0.20887700 1
O O10 1 0.79558200 0.28894800 0.79558200 1
O O11 1 0.79558200 0.79558200 0.28894800 1
O O12 1 0.28894800 0.79558200 0.79558200 1
O O13 1 0.37800400 0.87643000 0.37800400 1
O O14 1 0.37800400 0.37800400 0.87643000 1
O O15 1 0.87643000 0.37800400 0.37800400 1
O O16 1 0.62541100 0.12529900 0.62541100 1
O O17 1 0.62541100 0.62541100 0.12529900 1
O O18 1 0.12529900 0.62541100 0.62541100 1
|
# generated using pymatgen
data_Ba3LaNb3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83135813
_cell_length_b 5.83135813
_cell_length_c 28.03250619
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3LaNb3O12
_chemical_formula_sum 'Ba9 La3 Nb9 O36'
_cell_volume 825.52834098
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.28973000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.04480533 1.0
Ba Ba2 1 0.66666667 0.33333333 0.20218933 1.0
Ba Ba3 1 0.66666667 0.33333333 0.62306333 1.0
Ba Ba4 1 0.33333333 0.66666667 0.37813867 1.0
Ba Ba5 1 0.33333333 0.66666667 0.53552267 1.0
Ba Ba6 1 0.33333333 0.66666667 0.95639667 1.0
Ba Ba7 1 0.00000000 0.00000000 0.71147200 1.0
Ba Ba8 1 0.00000000 0.00000000 0.86885600 1.0
La La9 1 0.00000000 0.00000000 0.14620400 1.0
La La10 1 0.66666667 0.33333333 0.47953733 1.0
La La11 1 0.33333333 0.66666667 0.81287067 1.0
Nb Nb12 1 0.33333333 0.66666667 0.09191667 1.0
Nb Nb13 1 0.33333333 0.66666667 0.24274267 1.0
Nb Nb14 1 0.00000000 0.00000000 0.00129500 1.0
Nb Nb15 1 0.00000000 0.00000000 0.42525000 1.0
Nb Nb16 1 0.00000000 0.00000000 0.57607600 1.0
Nb Nb17 1 0.66666667 0.33333333 0.33462833 1.0
Nb Nb18 1 0.66666667 0.33333333 0.75858333 1.0
Nb Nb19 1 0.66666667 0.33333333 0.90940933 1.0
Nb Nb20 1 0.33333333 0.66666667 0.66796167 1.0
O O21 1 0.99761267 0.49880633 0.28992933 1.0
O O22 1 0.50119367 0.00238733 0.28992933 1.0
O O23 1 0.50119367 0.49880633 0.28992933 1.0
O O24 1 0.67108933 0.83554467 0.03996267 1.0
O O25 1 0.16445533 0.32891067 0.03996267 1.0
O O26 1 0.16445533 0.83554467 0.03996267 1.0
O O27 1 0.00104933 0.50052467 0.12252067 1.0
O O28 1 0.49947533 0.99895067 0.12252067 1.0
O O29 1 0.49947533 0.50052467 0.12252067 1.0
O O30 1 0.66674133 0.83337067 0.20795967 1.0
O O31 1 0.16662933 0.33325867 0.20795967 1.0
O O32 1 0.16662933 0.83337067 0.20795967 1.0
O O33 1 0.66427933 0.83213967 0.62326267 1.0
O O34 1 0.16786033 0.33572067 0.62326267 1.0
O O35 1 0.16786033 0.83213967 0.62326267 1.0
O O36 1 0.33775600 0.16887800 0.37329600 1.0
O O37 1 0.83112200 0.66224400 0.37329600 1.0
O O38 1 0.83112200 0.16887800 0.37329600 1.0
O O39 1 0.66771600 0.83385800 0.45585400 1.0
O O40 1 0.16614200 0.33228400 0.45585400 1.0
O O41 1 0.16614200 0.83385800 0.45585400 1.0
O O42 1 0.33340800 0.16670400 0.54129300 1.0
O O43 1 0.83329600 0.66659200 0.54129300 1.0
O O44 1 0.83329600 0.16670400 0.54129300 1.0
O O45 1 0.33094600 0.16547300 0.95659600 1.0
O O46 1 0.83452700 0.66905400 0.95659600 1.0
O O47 1 0.83452700 0.16547300 0.95659600 1.0
O O48 1 0.00442267 0.50221133 0.70662933 1.0
O O49 1 0.49778867 0.99557733 0.70662933 1.0
O O50 1 0.49778867 0.50221133 0.70662933 1.0
O O51 1 0.33438267 0.16719133 0.78918733 1.0
O O52 1 0.83280867 0.66561733 0.78918733 1.0
O O53 1 0.83280867 0.16719133 0.78918733 1.0
O O54 1 0.00007467 0.50003733 0.87462633 1.0
O O55 1 0.49996267 0.99992533 0.87462633 1.0
O O56 1 0.49996267 0.50003733 0.87462633 1.0
|
[
[
5.752341171542689,
3.530110720127231,
11.064703956254816
],
[
2.336733205038745,
1.434012116317555,
2.3228754603122614
],
[
1.0621102265346904,
0.6517983869237975,
6.473544898443101
],
[
6.914730852912924,
4.243448846779042,
7.279509897283338
],
[
4.654790556188718,
2.8565631892000596,
4.706566783255601
],
[
3.4332795680587154,
2.1069433552300065,
8.684282870504125
],
[
8.088321187330934,
4.963660617433747,
3.4578421444615683
],
[
4.498834583561178,
1.0381389287003755,
10.21608200630169
],
[
1.6916549578164959,
1.0381389287003755,
9.354029574648607
],
[
2.9628817402076493,
3.5409852921289193,
10.21608200630169
],
[
3.619068401087398,
3.9541196262551765,
3.0472972475243223
],
[
6.4432667773357695,
3.9541196262551757,
3.914575940839056
],
[
5.164333081128089,
1.4360995570125774,
3.047297247524322
],
[
5.839825664674396,
1.878716505907576,
5.798091711564686
],
[
3.0613822521123284,
1.8787165059075766,
4.944863838989827
],
[
4.319595886542723,
4.355942019853168,
5.798091711564685
],
[
2.2772424160725215,
3.108353267891777,
7.481583617543367
],
[
5.065084326292376,
3.1083532678917773,
8.337697660167866
],
[
3.8026145973010026,
0.6227481705847379,
7.481583617543365
]
] |
[
[
5.5744351469667865,
0,
1.7118446320514138
],
[
2.524373998207147,
4.970096892910065,
1.7118446320514138
],
[
0,
0,
9.93218995
]
] |
[
56,
56,
56,
57,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.299097
| 2.667
| 0.060972
| 160
| 160
|
[
"Ba",
"La",
"Nb",
"O"
] |
mp-961653
|
mp-961653
|
FeSiW
|
# generated using pymatgen
data_FeSiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92234677
_cell_length_b 3.92234677
_cell_length_c 3.92234677
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSiW
_chemical_formula_sum 'Fe1 Si1 W1'
_cell_volume 42.67003135
_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 0.75000000 0.75000000 0.75000000 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
W W2 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_FeSiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54703600
_cell_length_b 5.54703600
_cell_length_c 5.54703600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSiW
_chemical_formula_sum 'Fe4 Si4 W4'
_cell_volume 170.68012528
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe1 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe2 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe3 1 0.25000000 0.25000000 0.25000000 1.0
Si Si4 1 0.00000000 0.00000000 0.00000000 1.0
Si Si5 1 0.00000000 0.50000000 0.50000000 1.0
Si Si6 1 0.50000000 0.00000000 0.50000000 1.0
Si Si7 1 0.50000000 0.50000000 0.00000000 1.0
W W8 1 0.00000000 0.00000000 0.50000000 1.0
W W9 1 0.00000000 0.50000000 0.00000000 1.0
W W10 1 0.50000000 0.00000000 0.00000000 1.0
W W11 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.13228398175728,
0.8006456817294787,
1.9611733849999997
],
[
0,
0,
0
],
[
2.2645679635145592,
1.6012913634589552,
3.9223467699999994
]
] |
[
[
3.396851945271839,
0,
1.9611733849999995
],
[
1.1322839817572794,
3.202582726917909,
1.9611733850000002
],
[
0,
0,
3.9223467699999994
]
] |
[
26,
14,
74
] |
[
1,
1,
1
] | -0.280802
| 0.1954
| 0.036523
| 216
| 216
|
[
"Fe",
"Si",
"W"
] |
mp-638374
|
mp-638374
|
BaNdFe2O5
|
# generated using pymatgen
data_BaNdFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03004600
_cell_length_b 4.03004600
_cell_length_c 7.76431300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNdFe2O5
_chemical_formula_sum 'Ba1 Nd1 Fe2 O5'
_cell_volume 126.10230971
_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 0.00000000 1
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1
Fe Fe2 1 0.00000000 0.00000000 0.26216500 1
Fe Fe3 1 0.00000000 0.00000000 0.73783500 1
O O4 1 0.00000000 0.50000000 0.69363600 1
O O5 1 0.50000000 0.00000000 0.30636400 1
O O6 1 0.00000000 0.50000000 0.30636400 1
O O7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.50000000 0.00000000 0.69363600 1
|
# generated using pymatgen
data_BaNdFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03004600
_cell_length_b 4.03004600
_cell_length_c 7.76431300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNdFe2O5
_chemical_formula_sum 'Ba1 Nd1 Fe2 O5'
_cell_volume 126.10230971
_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 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.00000000 0.26216500 1.0
Fe Fe3 1 0.00000000 0.00000000 0.73783500 1.0
O O4 1 0.00000000 0.50000000 0.69363600 1.0
O O5 1 0.50000000 0.00000000 0.30636400 1.0
O O6 1 0.00000000 0.50000000 0.30636400 1.0
O O7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.50000000 0.00000000 0.69363600 1.0
|
[
[
2.015023,
2.015023,
2.467691467158297e-16
],
[
2.015023,
2.015023,
3.8821565000000002
],
[
0,
0,
2.0355311176449997
],
[
0,
0,
5.728781882354999
],
[
-1.2338457335791484e-16,
2.015023,
5.385607012068
],
[
2.015023,
0,
2.3787059879320003
],
[
-1.2338457335791484e-16,
2.015023,
2.3787059879320003
],
[
0,
0,
0
],
[
2.015023,
0,
5.385607012068
]
] |
[
[
4.030046,
0,
2.467691467158297e-16
],
[
-2.467691467158297e-16,
4.030046,
2.467691467158297e-16
],
[
0,
0,
7.764313
]
] |
[
56,
60,
26,
26,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.523079
| 0.052
| 0.015094
| 123
| 123
|
[
"Ba",
"Fe",
"Nd",
"O"
] |
mp-979985
|
mp-979985
|
YbAu3
|
# generated using pymatgen
data_YbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07089673
_cell_length_b 6.07089673
_cell_length_c 5.00719400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000793
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAu3
_chemical_formula_sum 'Yb2 Au6'
_cell_volume 159.81984510
_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
Yb Yb0 1 0.33333300 0.66666700 0.75000000 1
Yb Yb1 1 0.66666700 0.33333300 0.25000000 1
Au Au2 1 0.16457400 0.32914800 0.25000000 1
Au Au3 1 0.67085200 0.83542600 0.25000000 1
Au Au4 1 0.16457400 0.83542600 0.25000000 1
Au Au5 1 0.83542600 0.67085200 0.75000000 1
Au Au6 1 0.32914800 0.16457400 0.75000000 1
Au Au7 1 0.83542600 0.16457400 0.75000000 1
|
# generated using pymatgen
data_YbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07089673
_cell_length_b 6.07089673
_cell_length_c 5.00719400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAu3
_chemical_formula_sum 'Yb2 Au6'
_cell_volume 159.81985799
_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
Yb Yb0 1 0.33333333 0.66666667 0.75000000 1.0
Yb Yb1 1 0.66666667 0.33333333 0.25000000 1.0
Au Au2 1 0.16457400 0.32914800 0.25000000 1.0
Au Au3 1 0.67085200 0.83542600 0.25000000 1.0
Au Au4 1 0.16457400 0.83542600 0.25000000 1.0
Au Au5 1 0.83542600 0.67085200 0.75000000 1.0
Au Au6 1 0.32914800 0.16457400 0.75000000 1.0
Au Au7 1 0.83542600 0.16457400 0.75000000 1.0
|
[
[
1.2517985000000014,
3.5050335812078552,
4.851128250982549e-7
],
[
3.755395500000001,
1.7525167906039276,
3.0354486075564133
],
[
3.755395500000002,
4.3922942769212305,
-1.5367801194216697
],
[
3.7553955000000006,
1.7305121897811044,
2.3951087419834155e-7
],
[
3.755395500000002,
4.3922942769212305,
1.5367813352492705
],
[
1.251798500000001,
0.8652560948905522,
4.572229212090908
],
[
1.251798500000002,
3.5270381820306778,
3.035448853158363
],
[
1.2517985000000003,
0.8652560948905522,
1.4986677574199672
]
] |
[
[
5.007194,
0,
3.0660220524049163e-16
],
[
2.0128892786550336e-15,
5.257550371811782,
-3.035447637330763
],
[
0,
0,
6.07089673
]
] |
[
70,
70,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.673595
| 0
| 0.014748
| 194
| 194
|
[
"Au",
"Yb"
] |
mp-1228711
|
mp-1228711
|
Ba10IBr4N5
|
# generated using pymatgen
data_Ba10IBr4N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28436300
_cell_length_b 8.43994826
_cell_length_c 11.12683240
_cell_angle_alpha 73.59294339
_cell_angle_beta 70.89608036
_cell_angle_gamma 81.73702346
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba10IBr4N5
_chemical_formula_sum 'Ba10 I1 Br4 N5'
_cell_volume 619.08473229
_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 0.24899400 0.31854300 0.73351000 1
Ba Ba1 1 0.64078600 0.31793600 0.93611900 1
Ba Ba2 1 0.44569500 0.31394100 0.33722800 1
Ba Ba3 1 0.84607100 0.31443000 0.53758800 1
Ba Ba4 1 0.04615100 0.31934200 0.13870100 1
Ba Ba5 1 0.55430500 0.68605900 0.66277200 1
Ba Ba6 1 0.95384900 0.68065800 0.86129900 1
Ba Ba7 1 0.75100600 0.68145700 0.26649000 1
Ba Ba8 1 0.15392900 0.68557000 0.46241200 1
Ba Ba9 1 0.35921400 0.68206400 0.06388100 1
I I10 1 0.00000000 0.00000000 0.00000000 1
Br Br11 1 0.39992100 0.99999300 0.20024100 1
Br Br12 1 0.79980300 0.99995900 0.40038600 1
Br Br13 1 0.20019700 0.00004100 0.59961400 1
Br Br14 1 0.60007900 0.00000700 0.79975900 1
N N15 1 0.89953100 0.50009800 0.69916000 1
N N16 1 0.30032800 0.50059900 0.89947700 1
N N17 1 0.10046900 0.49990200 0.30084000 1
N N18 1 0.50000000 0.50000000 0.50000000 1
N N19 1 0.69967200 0.49940100 0.10052300 1
|
# generated using pymatgen
data_Ba10IBr4N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28436300
_cell_length_b 8.43994826
_cell_length_c 11.12683240
_cell_angle_alpha 73.59294339
_cell_angle_beta 70.89608036
_cell_angle_gamma 81.73702346
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba10IBr4N5
_chemical_formula_sum 'Ba10 I1 Br4 N5'
_cell_volume 619.08473215
_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 0.24899400 0.31854300 0.73351000 1.0
Ba Ba1 1 0.64078600 0.31793600 0.93611900 1.0
Ba Ba2 1 0.44569500 0.31394100 0.33722800 1.0
Ba Ba3 1 0.84607100 0.31443000 0.53758800 1.0
Ba Ba4 1 0.04615100 0.31934200 0.13870100 1.0
Ba Ba5 1 0.55430500 0.68605900 0.66277200 1.0
Ba Ba6 1 0.95384900 0.68065800 0.86129900 1.0
Ba Ba7 1 0.75100600 0.68145700 0.26649000 1.0
Ba Ba8 1 0.15392900 0.68557000 0.46241200 1.0
Ba Ba9 1 0.35921400 0.68206400 0.06388100 1.0
I I10 1 0.00000000 0.00000000 0.00000000 1.0
Br Br11 1 0.39992100 0.99999300 0.20024100 1.0
Br Br12 1 0.79980300 0.99995900 0.40038600 1.0
Br Br13 1 0.20019700 0.00004100 0.59961400 1.0
Br Br14 1 0.60007900 0.00000700 0.79975900 1.0
N N15 1 0.89953100 0.50009800 0.69916000 1.0
N N16 1 0.30032800 0.50059900 0.89947700 1.0
N N17 1 0.10046900 0.49990200 0.30084000 1.0
N N18 1 0.50000000 0.50000000 0.50000000 1.0
N N19 1 0.69967200 0.49940100 0.10052300 1.0
|
[
[
1.8597524350984058,
2.5748799952213663,
9.51464451293609
],
[
4.5562523736537655,
2.5699734295234875,
12.701643542302225
],
[
3.211574829289961,
2.537680628925423,
5.563254208496612
],
[
5.967661976262228,
2.541633364718277,
8.748306435862379
],
[
0.46391187927685573,
2.581338555340979,
2.4146224230441318
],
[
4.129573035910606,
5.545623650940612,
10.331567486944362
],
[
6.87723598592371,
5.501965724525055,
13.480199272396842
],
[
5.48139543010216,
5.508424284644668,
6.380177182504882
],
[
1.3734858889383388,
5.5416709151477574,
7.146515259578593
],
[
2.7848954915468003,
5.513330850342547,
3.193178153138748
],
[
0,
0,
0
],
[
3.210688198808979,
8.083247696736075,
5.565405407889788
],
[
5.963135537894373,
8.08297286439056,
8.745640845188547
],
[
1.378012327306194,
0.0003314154754745074,
7.149180850252426
],
[
4.130459666391587,
0.00005658312995906224,
10.329416287551185
],
[
6.420665723489373,
4.042444303752444,
11.116164236032104
],
[
2.2964683733291245,
4.0464940391966575,
11.917725454808366
],
[
0.9204821417111941,
4.04085997611359,
4.77865745940887
],
[
3.6705739326002833,
4.041652139933017,
7.947410847720486
],
[
5.044679491871442,
4.036810240669377,
3.977096240632607
]
] |
[
[
6.883187814723119,
0,
2.38404484500946
],
[
0.4579600504774477,
8.083304279866034,
2.383944450431513
],
[
0,
0,
11.1268324
]
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
53,
35,
35,
35,
35,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.36529
| 1.1413
| 0.001875
| 2
| 2
|
[
"Ba",
"Br",
"I",
"N"
] |
mp-971831
|
mp-971831
|
Tm3Th
|
# generated using pymatgen
data_Tm3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07821794
_cell_length_b 6.07821794
_cell_length_c 6.07821794
_cell_angle_alpha 131.35974195
_cell_angle_beta 131.35974195
_cell_angle_gamma 71.24214424
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Th
_chemical_formula_sum 'Tm3 Th1'
_cell_volume 123.84094901
_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 0.75000000 0.25000000 0.50000000 1
Tm Tm1 1 0.25000000 0.75000000 0.50000000 1
Tm Tm2 1 0.50000000 0.50000000 0.00000000 1
Th Th3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00644000
_cell_length_b 5.00644000
_cell_length_c 9.88180400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Th
_chemical_formula_sum 'Tm6 Th2'
_cell_volume 247.68189814
_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 0.50000000 0.00000000 0.75000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.75000000 1.0
Tm Tm2 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm3 1 0.00000000 0.50000000 0.25000000 1.0
Tm Tm4 1 0.50000000 0.00000000 0.25000000 1.0
Tm Tm5 1 0.00000000 0.00000000 0.50000000 1.0
Th Th6 1 0.00000000 0.00000000 0.00000000 1.0
Th Th7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.1886658651993853,
1.1164964167029272,
0.9772841282206517
],
[
0.4416741023572743,
3.3494892501087823,
0.9772841284362791
],
[
1.8151699837783297,
2.232992833405855,
4.016393098328466
],
[
0,
0,
0
]
] |
[
[
4.562161746620442,
0,
-2.0618248418871623
],
[
-0.9318217790637816,
4.465985666811711,
-2.0618248414559077
],
[
0,
0,
6.078217940000001
]
] |
[
69,
69,
69,
90
] |
[
1,
1,
1
] | 0.047425
| 0
| 0.047425
| 139
| 139
|
[
"Th",
"Tm"
] |
mp-18936
|
mp-18936
|
NdFe3(BO3)4
|
# generated using pymatgen
data_NdFe3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15805061
_cell_length_b 6.15805061
_cell_length_c 6.15805056
_cell_angle_alpha 103.75290635
_cell_angle_beta 103.75290635
_cell_angle_gamma 103.75291528
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdFe3(BO3)4
_chemical_formula_sum 'Nd1 Fe3 B4 O12'
_cell_volume 209.33531181
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.44926000 0.55074000 1
Fe Fe2 1 0.55074000 0.00000000 0.44926000 1
Fe Fe3 1 0.44926000 0.55074000 0.00000000 1
B B4 1 0.50000000 0.05343900 0.94656100 1
B B5 1 0.94656100 0.50000000 0.05343900 1
B B6 1 0.05343900 0.94656100 0.50000000 1
B B7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.37362700 0.21004600 0.97081900 1
O O9 1 0.02918100 0.78995400 0.62637300 1
O O10 1 0.78995400 0.62637300 0.02918100 1
O O11 1 0.62637300 0.02918100 0.78995400 1
O O12 1 0.64340600 0.35659400 0.50000000 1
O O13 1 0.35659400 0.50000000 0.64340600 1
O O14 1 0.50000000 0.64340600 0.35659400 1
O O15 1 0.90999000 0.09001000 0.50000000 1
O O16 1 0.09001000 0.50000000 0.90999000 1
O O17 1 0.50000000 0.90999000 0.09001000 1
O O18 1 0.21004600 0.97081900 0.37362700 1
O O19 1 0.97081900 0.37362700 0.21004600 1
|
# generated using pymatgen
data_NdFe3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68884769
_cell_length_b 9.68884769
_cell_length_c 7.72482890
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdFe3(BO3)4
_chemical_formula_sum 'Nd3 Fe9 B12 O36'
_cell_volume 628.00594931
_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
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.66666667 0.33333333 0.33333333 1.0
Nd Nd2 1 0.33333333 0.66666667 0.66666667 1.0
Fe Fe3 1 0.66666667 0.78259333 0.33333333 1.0
Fe Fe4 1 0.21740667 0.88407333 0.33333333 1.0
Fe Fe5 1 0.11592667 0.33333333 0.33333333 1.0
Fe Fe6 1 0.33333333 0.11592667 0.66666667 1.0
Fe Fe7 1 0.88407333 0.21740667 0.66666667 1.0
Fe Fe8 1 0.78259333 0.66666667 0.66666667 1.0
Fe Fe9 1 0.00000000 0.44926000 0.00000000 1.0
Fe Fe10 1 0.55074000 0.55074000 0.00000000 1.0
Fe Fe11 1 0.44926000 0.00000000 0.00000000 1.0
B B12 1 0.00000000 0.55343900 0.50000000 1.0
B B13 1 0.44656100 0.44656100 0.50000000 1.0
B B14 1 0.55343900 0.00000000 0.50000000 1.0
B B15 1 0.00000000 0.00000000 0.50000000 1.0
B B16 1 0.66666667 0.88677233 0.83333333 1.0
B B17 1 0.11322767 0.77989433 0.83333333 1.0
B B18 1 0.22010567 0.33333333 0.83333333 1.0
B B19 1 0.66666667 0.33333333 0.83333333 1.0
B B20 1 0.33333333 0.22010567 0.16666667 1.0
B B21 1 0.77989433 0.11322767 0.16666667 1.0
B B22 1 0.88677233 0.66666667 0.16666667 1.0
B B23 1 0.33333333 0.66666667 0.16666667 1.0
O O24 1 0.85546300 0.54734500 0.51816400 1.0
O O25 1 0.54734500 0.85546300 0.48183600 1.0
O O26 1 0.30811800 0.45265500 0.48183600 1.0
O O27 1 0.14453700 0.69188200 0.48183600 1.0
O O28 1 0.14340600 0.00000000 0.50000000 1.0
O O29 1 0.85659400 0.85659400 0.50000000 1.0
O O30 1 0.00000000 0.14340600 0.50000000 1.0
O O31 1 0.40999000 0.00000000 0.50000000 1.0
O O32 1 0.59001000 0.59001000 0.50000000 1.0
O O33 1 0.00000000 0.40999000 0.50000000 1.0
O O34 1 0.69188200 0.14453700 0.51816400 1.0
O O35 1 0.45265500 0.30811800 0.51816400 1.0
O O36 1 0.52212967 0.88067833 0.85149733 1.0
O O37 1 0.21401167 0.18879633 0.81516933 1.0
O O38 1 0.97478467 0.78598833 0.81516933 1.0
O O39 1 0.81120367 0.02521533 0.81516933 1.0
O O40 1 0.81007267 0.33333333 0.83333333 1.0
O O41 1 0.52326067 0.18992733 0.83333333 1.0
O O42 1 0.66666667 0.47673933 0.83333333 1.0
O O43 1 0.07665667 0.33333333 0.83333333 1.0
O O44 1 0.25667667 0.92334333 0.83333333 1.0
O O45 1 0.66666667 0.74332333 0.83333333 1.0
O O46 1 0.35854867 0.47787033 0.85149733 1.0
O O47 1 0.11932167 0.64145133 0.85149733 1.0
O O48 1 0.18879633 0.21401167 0.18483067 1.0
O O49 1 0.88067833 0.52212967 0.14850267 1.0
O O50 1 0.64145133 0.11932167 0.14850267 1.0
O O51 1 0.47787033 0.35854867 0.14850267 1.0
O O52 1 0.47673933 0.66666667 0.16666667 1.0
O O53 1 0.18992733 0.52326067 0.16666667 1.0
O O54 1 0.33333333 0.81007267 0.16666667 1.0
O O55 1 0.74332333 0.66666667 0.16666667 1.0
O O56 1 0.92334333 0.25667667 0.16666667 1.0
O O57 1 0.33333333 0.07665667 0.16666667 1.0
O O58 1 0.02521533 0.81120367 0.18483067 1.0
O O59 1 0.78598833 0.97478467 0.18483067 1.0
|
[
[
0,
0,
0
],
[
3.294250964150915,
1.7705305710281054e-16,
1.9602906021039215
],
[
-0.8380994878068249,
2.553212340205561,
2.733774787976192
],
[
1.6598368601885394,
3.1299384860544244,
-1.4639851699198867
],
[
4.729098509338685,
2.8415754131299926,
-1.7886637875086413
],
[
2.891058641788337,
0.3037018970045068,
5.018744007668868
],
[
-1.4461746463280762,
5.379448929255478,
1.6150401100801133
],
[
2.0579941682663145,
2.8415754131299926,
1.6150401100801133
],
[
3.556603611094729,
3.5597722324969463,
-1.893783650365763
],
[
-0.5546835408718829,
5.517310801998892,
0.5720451089036739
],
[
1.8430065349111089,
1.1937230984526046,
5.12386387052599
],
[
5.109947947194055,
2.12337859376304,
-0.6747751178323526
],
[
3.183302542767723,
2.026577485739353,
1.6150401100801133
],
[
1.79046869271001,
3.6565733405206315,
0.5219944541952218
],
[
1.2002112693212112,
2.8415754131299926,
2.708085765965004
],
[
5.27518996524714,
0.5115404058716615,
1.6150401100801133
],
[
1.2931532988234082,
5.171610420388324,
-1.5099183188297407
],
[
-0.3943607592716035,
2.8415754131299926,
4.739998538989967
],
[
-1.299121771358856,
4.489427727807381,
2.6580351112565537
],
[
3.692212228628737,
0.16584002426109207,
3.9048553379925792
]
] |
[
[
5.981499372028389,
0,
-1.463985169919887
],
[
-1.8655110354957594,
5.683150826259985,
-1.463985169919887
],
[
0,
0,
6.15805056
]
] |
[
60,
26,
26,
26,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.572516
| 2.361
| 0.009483
| 155
| 155
|
[
"B",
"Fe",
"Nd",
"O"
] |
mp-20219
|
mp-20219
|
CsUCuTe3
|
# generated using pymatgen
data_CsUCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95449679
_cell_length_b 8.95449679
_cell_length_c 11.29624300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.73504933
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsUCuTe3
_chemical_formula_sum 'Cs2 U2 Cu2 Te6'
_cell_volume 428.92542181
_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 0.25650600 0.74349400 0.75000000 1
Cs Cs1 1 0.74349400 0.25650600 0.25000000 1
U U2 1 0.00000000 0.00000000 0.50000000 1
U U3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.53314900 0.46685100 0.75000000 1
Cu Cu5 1 0.46685100 0.53314900 0.25000000 1
Te Te6 1 0.61680500 0.38319500 0.94087000 1
Te Te7 1 0.38319500 0.61680500 0.44087000 1
Te Te8 1 0.38319500 0.61680500 0.05913000 1
Te Te9 1 0.61680500 0.38319500 0.55913000 1
Te Te10 1 0.05658500 0.94341500 0.25000000 1
Te Te11 1 0.94341500 0.05658500 0.75000000 1
|
# generated using pymatgen
data_CsUCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37274400
_cell_length_b 17.36695601
_cell_length_c 11.29624300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsUCuTe3
_chemical_formula_sum 'Cs4 U4 Cu4 Te12'
_cell_volume 857.85084418
_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 0.50000000 0.24349400 0.25000000 1.0
Cs Cs1 1 0.00000000 0.25650600 0.75000000 1.0
Cs Cs2 1 0.00000000 0.74349400 0.25000000 1.0
Cs Cs3 1 0.50000000 0.75650600 0.75000000 1.0
U U4 1 0.00000000 0.00000000 0.50000000 1.0
U U5 1 0.00000000 0.00000000 0.00000000 1.0
U U6 1 0.50000000 0.50000000 0.50000000 1.0
U U7 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.00000000 0.46685100 0.25000000 1.0
Cu Cu9 1 0.50000000 0.03314900 0.75000000 1.0
Cu Cu10 1 0.50000000 0.96685100 0.25000000 1.0
Cu Cu11 1 0.00000000 0.53314900 0.75000000 1.0
Te Te12 1 0.00000000 0.38319500 0.05913000 1.0
Te Te13 1 0.50000000 0.11680500 0.55913000 1.0
Te Te14 1 0.50000000 0.11680500 0.94087000 1.0
Te Te15 1 0.00000000 0.38319500 0.44087000 1.0
Te Te16 1 0.50000000 0.44341500 0.75000000 1.0
Te Te17 1 0.00000000 0.05658500 0.25000000 1.0
Te Te18 1 0.50000000 0.88319500 0.05913000 1.0
Te Te19 1 0.00000000 0.61680500 0.55913000 1.0
Te Te20 1 0.00000000 0.61680500 0.94087000 1.0
Te Te21 1 0.50000000 0.88319500 0.44087000 1.0
Te Te22 1 0.00000000 0.94341500 0.75000000 1.0
Te Te23 1 0.50000000 0.55658500 0.25000000 1.0
|
[
[
2.1863720005152403,
4.2287495859744855,
2.8240607500000015
],
[
-1.4518760367089636e-15,
4.454728417537892,
8.472182250000001
],
[
0,
0,
5.6481215
],
[
0,
0,
0
],
[
-2.0822645351637127e-15,
8.107780778835513,
2.824060750000001
],
[
2.186372000515241,
0.5756972246768637,
8.472182250000001
],
[
-1.9232047972159127e-15,
6.65493070711185,
0.6679468485899999
],
[
2.1863720005152403,
2.028547296400527,
6.316068348590002
],
[
2.1863720005152403,
2.028547296400527,
10.628296151410002
],
[
-1.9232047972159127e-15,
6.65493070711185,
4.9801746514100005
],
[
2.18637200051524,
7.700768797854882,
8.472182250000001
],
[
-4.55036554481085e-16,
0.9827092056574966,
2.82406075
]
] |
[
[
4.372744001030482,
0,
1.2386975613647527e-15
],
[
-2.186372000515243,
8.683478003512377,
5.483047915924375e-16
],
[
0,
0,
11.296243
]
] |
[
55,
55,
92,
92,
29,
29,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.94329
| 0
| 0
| 63
| 63
|
[
"Cs",
"Cu",
"Te",
"U"
] |
mp-867109
|
mp-867109
|
ScZn2Ag
|
# generated using pymatgen
data_ScZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58449712
_cell_length_b 4.58449712
_cell_length_c 4.58449712
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZn2Ag
_chemical_formula_sum 'Sc1 Zn2 Ag1'
_cell_volume 68.13340823
_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 0.00000000 0.00000000 1
Zn Zn1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ScZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48345800
_cell_length_b 6.48345800
_cell_length_c 6.48345800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZn2Ag
_chemical_formula_sum 'Sc4 Zn8 Ag4'
_cell_volume 272.53363338
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn5 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn6 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn7 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn10 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn11 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.9702909694965958,
2.807419667814756,
6.876745679999999
],
[
1.3234303231655316,
0.9358065559382507,
2.292248559999999
],
[
2.6468606463310635,
1.8716131118765034,
4.584497119999999
]
] |
[
[
3.970290969496596,
0,
2.2922485599999995
],
[
1.3234303231655313,
3.7432262237530076,
2.2922485599999995
],
[
0,
0,
4.58449712
]
] |
[
21,
30,
30,
47
] |
[
1,
1,
1
] | -0.284463
| 0
| 0.003517
| 225
| 225
|
[
"Sc",
"Zn",
"Ag"
] |
mp-1220453
|
mp-1220453
|
Nb6SnS8
|
# generated using pymatgen
data_Nb6SnS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.64853439
_cell_length_b 9.64853439
_cell_length_c 3.41085200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000265
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6SnS8
_chemical_formula_sum 'Nb6 Sn1 S8'
_cell_volume 274.98955197
_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 0.48710800 0.37468300 0.74898100 1
Nb Nb1 1 0.62531700 0.11242500 0.74898100 1
Nb Nb2 1 0.88757500 0.51289200 0.74898100 1
Nb Nb3 1 0.51289200 0.62531700 0.25101900 1
Nb Nb4 1 0.37468300 0.88757500 0.25101900 1
Nb Nb5 1 0.11242500 0.48710800 0.25101900 1
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1
S S7 1 0.33333300 0.66666700 0.75028700 1
S S8 1 0.66666700 0.33333300 0.24971300 1
S S9 1 0.33966400 0.05455300 0.75141900 1
S S10 1 0.94544700 0.28511100 0.75141900 1
S S11 1 0.71488900 0.66033600 0.75141900 1
S S12 1 0.66033600 0.94544700 0.24858100 1
S S13 1 0.05455300 0.71488900 0.24858100 1
S S14 1 0.28511100 0.33966400 0.24858100 1
|
# generated using pymatgen
data_Nb6SnS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.64853439
_cell_length_b 9.64853439
_cell_length_c 3.41085200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6SnS8
_chemical_formula_sum 'Nb6 Sn1 S8'
_cell_volume 274.98955950
_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 0.48710800 0.37468300 0.74898100 1.0
Nb Nb1 1 0.62531700 0.11242500 0.74898100 1.0
Nb Nb2 1 0.88757500 0.51289200 0.74898100 1.0
Nb Nb3 1 0.51289200 0.62531700 0.25101900 1.0
Nb Nb4 1 0.37468300 0.88757500 0.25101900 1.0
Nb Nb5 1 0.11242500 0.48710800 0.25101900 1.0
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1.0
S S7 1 0.33333333 0.66666667 0.75028700 1.0
S S8 1 0.66666667 0.33333333 0.24971300 1.0
S S9 1 0.33966400 0.05455300 0.75141900 1.0
S S10 1 0.94544700 0.28511100 0.75141900 1.0
S S11 1 0.71488900 0.66033600 0.75141900 1.0
S S12 1 0.66033600 0.94544700 0.24858100 1.0
S S13 1 0.05455300 0.71488900 0.24858100 1.0
S S14 1 0.28511100 0.33966400 0.24858100 1.0
|
[
[
0.8561886581880017,
4.285661783060317,
6.089470059243421
],
[
0.8561886581880008,
3.1308045628755936,
2.8923075290234848
],
[
0.8561886581879999,
0.9394093219636019,
5.491024383202587
],
[
2.554663341812002,
4.070213884839196,
-1.265202477773927
],
[
2.554663341812002,
5.225071105023922,
1.9319600524460099
],
[
2.554663341812003,
7.416466345935912,
-0.6667568017330929
],
[
1.705426,
0,
1.0442722460413371e-16
],
[
0.8517340854760017,
5.570583778599677,
2.5764632912986186e-7
],
[
2.5591179145240006,
2.7852918892998386,
4.8242673238231655
],
[
0.8478730010120024,
5.517685515038094,
3.7119940542549092
],
[
0.8478730010120005,
0.4558380853109219,
3.014081557839194
],
[
0.8478730010120007,
2.3823520675504986,
7.74672635937539
],
[
2.562978998988001,
2.8381901528614204,
1.1122735272145843
],
[
2.5629789989880036,
7.900037582588593,
1.8101860236302982
],
[
2.5629789989880027,
5.973523600349016,
-2.922458777905895
]
] |
[
[
3.410852,
0,
2.0885444920826741e-16
],
[
3.1991044034245397e-15,
8.355875667899515,
-4.824266808530505
],
[
0,
0,
9.64853439
]
] |
[
41,
41,
41,
41,
41,
41,
50,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.242349
| 0
| 0.052559
| 147
| 147
|
[
"Nb",
"S",
"Sn"
] |
mp-21892
|
mp-21892
|
Al2PbO4
|
# generated using pymatgen
data_Al2PbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32817178
_cell_length_b 5.32817178
_cell_length_c 8.56974900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 122.09948949
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2PbO4
_chemical_formula_sum 'Al4 Pb2 O8'
_cell_volume 206.09757691
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.29587800 0.63972200 0.55432200 1
Al Al1 1 0.63972200 0.29587800 0.44567800 1
Al Al2 1 0.29587800 0.63972200 0.94567800 1
Al Al3 1 0.63972200 0.29587800 0.05432200 1
Pb Pb4 1 0.96957300 0.02999900 0.75000000 1
Pb Pb5 1 0.02999900 0.96957300 0.25000000 1
O O6 1 0.16559100 0.53816100 0.75000000 1
O O7 1 0.53816100 0.16559100 0.25000000 1
O O8 1 0.35826400 0.35826400 0.50000000 1
O O9 1 0.35826400 0.35826400 0.00000000 1
O O10 1 0.61848500 0.00098800 0.55430300 1
O O11 1 0.00098800 0.61848500 0.44569700 1
O O12 1 0.00098800 0.61848500 0.05430300 1
O O13 1 0.61848500 0.00098800 0.94569700 1
|
# generated using pymatgen
data_Al2PbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15820400
_cell_length_b 9.32473000
_cell_length_c 8.56974900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2PbO4
_chemical_formula_sum 'Al8 Pb4 O16'
_cell_volume 412.19515379
_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 0.53220000 0.17192200 0.55432200 1.0
Al Al1 1 0.03220000 0.32807800 0.44567800 1.0
Al Al2 1 0.53220000 0.17192200 0.94567800 1.0
Al Al3 1 0.03220000 0.32807800 0.05432200 1.0
Al Al4 1 0.03220000 0.67192200 0.55432200 1.0
Al Al5 1 0.53220000 0.82807800 0.44567800 1.0
Al Al6 1 0.03220000 0.67192200 0.94567800 1.0
Al Al7 1 0.53220000 0.82807800 0.05432200 1.0
Pb Pb8 1 0.00021400 0.03021300 0.75000000 1.0
Pb Pb9 1 0.50021400 0.46978700 0.25000000 1.0
Pb Pb10 1 0.50021400 0.53021300 0.75000000 1.0
Pb Pb11 1 0.00021400 0.96978700 0.25000000 1.0
O O12 1 0.64812400 0.18628500 0.75000000 1.0
O O13 1 0.14812400 0.31371500 0.25000000 1.0
O O14 1 0.64173600 0.00000000 0.50000000 1.0
O O15 1 0.64173600 0.00000000 0.00000000 1.0
O O16 1 0.19026350 0.19125150 0.55430300 1.0
O O17 1 0.69026350 0.30874850 0.44569700 1.0
O O18 1 0.69026350 0.30874850 0.05430300 1.0
O O19 1 0.19026350 0.19125150 0.94569700 1.0
O O20 1 0.14812400 0.68628500 0.75000000 1.0
O O21 1 0.64812400 0.81371500 0.25000000 1.0
O O22 1 0.14173600 0.50000000 0.50000000 1.0
O O23 1 0.14173600 0.50000000 0.00000000 1.0
O O24 1 0.69026350 0.69125150 0.55430300 1.0
O O25 1 0.19026350 0.80874850 0.44569700 1.0
O O26 1 0.19026350 0.80874850 0.05430300 1.0
O O27 1 0.69026350 0.69125150 0.94569700 1.0
|
[
[
2.7451961686297337,
1.6031262310004293,
3.819348594822001
],
[
0.16609416878969796,
3.059238768826321,
4.750400405178
],
[
2.7451961686297337,
1.6031262310004293,
0.46552590517800096
],
[
0.16609416878969796,
3.059238768826321,
8.104223094822
],
[
0.001103855655931459,
0.2817280674795311,
2.14243725
],
[
2.580205855495966,
4.380636932347219,
6.427311750000001
],
[
3.3431558090886453,
1.7370573279854524,
2.1424372500000013
],
[
0.7640538092486108,
2.9253076718412987,
6.42731175
],
[
3.3102052019386896,
1.1427201612744406e-16,
4.284874500000001
],
[
3.3102052019386896,
1.1427201612744406e-16,
8.569749000000002
],
[
0.9814179466931294,
1.7833685995287323,
3.8195114200530007
],
[
3.5605199465331636,
2.8789964002980186,
4.750237579947002
],
[
3.5605199465331636,
2.8789964002980186,
8.104385920053002
],
[
0.9814179466931294,
1.7833685995287323,
0.4653630799470006
]
] |
[
[
5.158203999680071,
0,
1.4612002701095413e-15
],
[
-2.5791019998400357,
4.6623649998267505,
3.2625642578421274e-16
],
[
0,
0,
8.569749
]
] |
[
13,
13,
13,
13,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.893784
| 4.0403
| 0
| 40
| 40
|
[
"Al",
"O",
"Pb"
] |
mp-865995
|
mp-865995
|
YbSnAu2
|
# generated using pymatgen
data_YbSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97263510
_cell_length_b 4.97263510
_cell_length_c 4.97263510
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSnAu2
_chemical_formula_sum 'Yb1 Sn1 Au2'
_cell_volume 86.94503284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_YbSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03236800
_cell_length_b 7.03236800
_cell_length_c 7.03236800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSnAu2
_chemical_formula_sum 'Yb4 Sn4 Au8'
_cell_volume 347.78013122
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.870952213566781,
2.0300697786756006,
4.9726351
],
[
1.4354761067833903,
1.0150348893377994,
2.486317549999999
],
[
4.306428320350172,
3.045104668013401,
7.458952649999999
]
] |
[
[
4.3064283203501725,
0,
2.4863175499999994
],
[
1.4354761067833897,
4.060139557351201,
2.48631755
],
[
0,
0,
4.972635099999999
]
] |
[
70,
50,
79,
79
] |
[
1,
1,
1
] | -0.688305
| 0
| 0
| 225
| 225
|
[
"Yb",
"Sn",
"Au"
] |
mp-1113342
|
mp-1113342
|
Rb2CuBiCl6
|
# generated using pymatgen
data_Rb2CuBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42982268
_cell_length_b 7.42982268
_cell_length_c 7.42982268
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CuBiCl6
_chemical_formula_sum 'Rb2 Cu1 Bi1 Cl6'
_cell_volume 290.01492547
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.73960700 0.26039300 0.26039300 1
Cl Cl5 1 0.26039300 0.26039300 0.73960700 1
Cl Cl6 1 0.26039300 0.73960700 0.73960700 1
Cl Cl7 1 0.26039300 0.73960700 0.26039300 1
Cl Cl8 1 0.73960700 0.26039300 0.73960700 1
Cl Cl9 1 0.73960700 0.73960700 0.26039300 1
|
# generated using pymatgen
data_Rb2CuBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50735600
_cell_length_b 10.50735600
_cell_length_c 10.50735600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CuBiCl6
_chemical_formula_sum 'Rb8 Cu4 Bi4 Cl24'
_cell_volume 1160.05970191
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
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
Cl Cl16 1 0.00000000 0.26039300 0.00000000 1.0
Cl Cl17 1 0.76039300 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.73960700 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.76039300 1.0
Cl Cl20 1 0.00000000 0.50000000 0.23960700 1.0
Cl Cl21 1 0.73960700 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.76039300 0.50000000 1.0
Cl Cl23 1 0.76039300 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.23960700 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.26039300 1.0
Cl Cl26 1 0.00000000 0.00000000 0.73960700 1.0
Cl Cl27 1 0.73960700 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.26039300 0.50000000 1.0
Cl Cl29 1 0.26039300 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.73960700 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.26039300 1.0
Cl Cl32 1 0.50000000 0.50000000 0.73960700 1.0
Cl Cl33 1 0.23960700 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.76039300 0.00000000 1.0
Cl Cl35 1 0.26039300 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.23960700 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.76039300 1.0
Cl Cl38 1 0.50000000 0.00000000 0.23960700 1.0
Cl Cl39 1 0.23960700 0.50000000 0.00000000 1.0
|
[
[
2.144805062164591,
1.5166062037798196,
3.7149113399999996
],
[
6.43441518649378,
4.549818611339456,
11.14473402
],
[
4.289610124329187,
3.033212407559638,
7.429822679999999
],
[
0,
0,
0
],
[
3.261789511269043,
4.486770258235921,
5.649585157113241
],
[
2.2339688982088997,
1.5796545568833542,
7.42982268
],
[
5.31743073738933,
1.5796545568833549,
9.21006020288676
],
[
3.261789511269043,
4.486770258235921,
9.21006020288676
],
[
5.31743073738933,
1.5796545568833549,
5.64958515711324
],
[
6.345251350449472,
4.486770258235921,
7.42982268
]
] |
[
[
6.434415186493781,
0,
3.714911339999999
],
[
2.1448050621645933,
6.066424815119273,
3.7149113400000005
],
[
0,
0,
7.429822679999999
]
] |
[
37,
37,
29,
83,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.636966
| 1.142
| 0
| 225
| 225
|
[
"Bi",
"Cl",
"Cu",
"Rb"
] |
mp-1226432
|
mp-1226432
|
Cs(V3S4)2
|
# generated using pymatgen
data_Cs(V3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25949306
_cell_length_b 9.35314081
_cell_length_c 9.35772902
_cell_angle_alpha 119.89995367
_cell_angle_beta 90.01133578
_cell_angle_gamma 90.00714124
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(V3S4)2
_chemical_formula_sum 'Cs1 V6 S8'
_cell_volume 247.31220578
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00000000 0.00000000 1
V V1 1 0.74758200 0.37471100 0.88633800 1
V V2 1 0.74768400 0.11330700 0.48809700 1
V V3 1 0.74776600 0.51142300 0.62498800 1
V V4 1 0.25241800 0.62528900 0.11366200 1
V V5 1 0.25231600 0.88669300 0.51190300 1
V V6 1 0.25223400 0.48857700 0.37501200 1
S S7 1 0.75128200 0.66676900 0.33338500 1
S S8 1 0.24871800 0.33323100 0.66661500 1
S S9 1 0.75504900 0.05518900 0.69954900 1
S S10 1 0.75478900 0.30038200 0.35598500 1
S S11 1 0.75500400 0.64424000 0.94453000 1
S S12 1 0.24495100 0.94481100 0.30045100 1
S S13 1 0.24521100 0.69961800 0.64401500 1
S S14 1 0.24499600 0.35576000 0.05547000 1
|
# generated using pymatgen
data_Cs(V3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35543492
_cell_length_b 9.35543492
_cell_length_c 3.25949306
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(V3S4)2
_chemical_formula_sum 'Cs1 V6 S8'
_cell_volume 247.06353778
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1.0
V V1 1 0.37471100 0.88633800 0.74758200 1.0
V V2 1 0.11366200 0.48837300 0.74758200 1.0
V V3 1 0.51162700 0.62528900 0.74758200 1.0
V V4 1 0.62528900 0.11366200 0.25241800 1.0
V V5 1 0.88633800 0.51162700 0.25241800 1.0
V V6 1 0.48837300 0.37471100 0.25241800 1.0
S S7 1 0.66666667 0.33333333 0.75128200 1.0
S S8 1 0.33333333 0.66666667 0.24871800 1.0
S S9 1 0.05518900 0.69954900 0.75504900 1.0
S S10 1 0.30045100 0.35564000 0.75504900 1.0
S S11 1 0.64436000 0.94481100 0.75504900 1.0
S S12 1 0.94481100 0.30045100 0.24495100 1.0
S S13 1 0.69954900 0.64436000 0.24495100 1.0
S S14 1 0.35564000 0.05518900 0.24495100 1.0
|
[
[
1.6297464981031629,
0,
9.358051459945077
],
[
2.4380440231037905,
5.069975061509551,
-1.8512593087491982
],
[
2.438922355859347,
7.18949381360473,
0.6565970216996294
],
[
2.438358287483472,
3.9614853381830675,
1.2317919792652603
],
[
0.823537175539925,
3.0382358002032746,
6.5472137430506745
],
[
0.8226588427843686,
0.9187170481080955,
4.039357412601848
],
[
0.8232229111602437,
4.146725523529758,
3.4641624550362144
],
[
2.449494270962295,
2.701907213659427,
4.684824316383353
],
[
0.812086927681421,
5.406303648053398,
0.010646635252090026
],
[
2.463049883925663,
7.6607268124657555,
-1.593079239998103
],
[
2.4616904031264184,
5.6726502666498035,
2.76509202138649
],
[
2.4616731490068866,
2.884577096162954,
-1.1391422334418435
],
[
0.7985313147180528,
0.44748404924706947,
6.28903367429958
],
[
0.7998907955172974,
2.435560595063022,
1.9308624129149865
],
[
0.799908049636829,
5.22363376554987,
5.835096667743319
]
] |
[
[
3.2594929962063257,
0,
0.0006448798901528898
],
[
0.00208820243738995,
8.108210861712825,
-4.662419465588677
],
[
0,
0,
9.35772902
]
] |
[
55,
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.272308
| 0
| 0.022196
| 147
| 147
|
[
"Cs",
"S",
"V"
] |
mp-20940
|
mp-20940
|
TiCdO3
|
# generated using pymatgen
data_TiCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40074700
_cell_length_b 5.52300900
_cell_length_c 7.69216300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCdO3
_chemical_formula_sum 'Ti4 Cd4 O12'
_cell_volume 229.44471705
_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 0.75657100 0.66841200 0.25074900 1
Ti Ti1 1 0.24342900 0.16841200 0.74925100 1
Ti Ti2 1 0.24342900 0.16841200 0.25074900 1
Ti Ti3 1 0.75657100 0.66841200 0.74925100 1
Cd Cd4 1 0.26100300 0.69459500 0.50000000 1
Cd Cd5 1 0.73899700 0.19459500 0.50000000 1
Cd Cd6 1 0.75025900 0.11669600 0.00000000 1
Cd Cd7 1 0.24974100 0.61669600 0.00000000 1
O O8 1 0.04985000 0.84138400 0.79524000 1
O O9 1 0.95015000 0.34138400 0.20476000 1
O O10 1 0.95015000 0.34138400 0.79524000 1
O O11 1 0.04985000 0.84138400 0.20476000 1
O O12 1 0.44457500 0.43941100 0.70249400 1
O O13 1 0.55542500 0.93941100 0.29750600 1
O O14 1 0.55542500 0.93941100 0.70249400 1
O O15 1 0.44457500 0.43941100 0.29750600 1
O O16 1 0.16199300 0.11098400 0.50000000 1
O O17 1 0.83800700 0.61098400 0.50000000 1
O O18 1 0.33673800 0.16941100 0.00000000 1
O O19 1 0.66326200 0.66941100 0.00000000 1
|
# generated using pymatgen
data_TiCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40074700
_cell_length_b 5.52300900
_cell_length_c 7.69216300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCdO3
_chemical_formula_sum 'Ti4 Cd4 O12'
_cell_volume 229.44471705
_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 0.75657100 0.66841200 0.25074900 1.0
Ti Ti1 1 0.24342900 0.16841200 0.74925100 1.0
Ti Ti2 1 0.24342900 0.16841200 0.25074900 1.0
Ti Ti3 1 0.75657100 0.66841200 0.74925100 1.0
Cd Cd4 1 0.26100300 0.69459500 0.50000000 1.0
Cd Cd5 1 0.73899700 0.19459500 0.50000000 1.0
Cd Cd6 1 0.75025900 0.11669600 0.00000000 1.0
Cd Cd7 1 0.24974100 0.61669600 0.00000000 1.0
O O8 1 0.04985000 0.84138400 0.79524000 1.0
O O9 1 0.95015000 0.34138400 0.20476000 1.0
O O10 1 0.95015000 0.34138400 0.79524000 1.0
O O11 1 0.04985000 0.84138400 0.20476000 1.0
O O12 1 0.44457500 0.43941100 0.70249400 1.0
O O13 1 0.55542500 0.93941100 0.29750600 1.0
O O14 1 0.55542500 0.93941100 0.70249400 1.0
O O15 1 0.44457500 0.43941100 0.29750600 1.0
O O16 1 0.16199300 0.11098400 0.50000000 1.0
O O17 1 0.83800700 0.61098400 0.50000000 1.0
O O18 1 0.33673800 0.16941100 0.00000000 1.0
O O19 1 0.66326200 0.66941100 0.00000000 1.0
|
[
[
4.086048558537,
3.691645491708,
1.9288021800870003
],
[
1.314698441463,
0.930140991708,
5.763360819913
],
[
1.314698441463,
0.930140991708,
1.928802180087
],
[
4.086048558537,
3.691645491708,
5.763360819913
],
[
1.4096111692409996,
3.836254436355,
3.8460815000000004
],
[
3.991135830759,
1.074749936355,
3.8460815000000004
],
[
4.051959043473,
0.644513058264,
2.8757597633385297e-16
],
[
1.3487879565269998,
3.406017558264,
2.9114786771284907e-16
],
[
0.2692272379499997,
4.646971404456,
6.11711570412
],
[
5.13151976205,
1.8854669044560002,
1.5750472958800004
],
[
5.13151976205,
1.8854669044560002,
6.11711570412
],
[
0.2692272379499997,
4.646971404456,
1.5750472958800004
],
[
2.401037097525,
2.426870907699,
5.403698354522
],
[
2.9997099024749994,
5.188375407699,
2.288464645478
],
[
2.9997099024749994,
5.188375407699,
5.403698354522
],
[
2.401037097525,
2.426870907699,
2.288464645478
],
[
0.874883208771,
0.612965630856,
3.8460815
],
[
4.525863791229,
3.374470130856,
3.8460815000000004
],
[
1.8186367432859998,
0.935658477699,
1.686519413143066e-16
],
[
3.5821102567139995,
3.697162977699,
4.45726933332144e-16
]
] |
[
[
5.400747,
0,
3.3070037632773353e-16
],
[
-3.381867646756012e-16,
5.523009,
3.381867646756012e-16
],
[
0,
0,
7.692163
]
] |
[
22,
22,
22,
22,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.639317
| 2.4636
| 0.039568
| 26
| 26
|
[
"Ti",
"Cd",
"O"
] |
mp-23506
|
mp-23506
|
VBiO4
|
# generated using pymatgen
data_VBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92556626
_cell_length_b 6.92556626
_cell_length_c 5.17744778
_cell_angle_alpha 68.04993963
_cell_angle_beta 68.04993963
_cell_angle_gamma 116.02028971
_symmetry_Int_Tables_number 1
_chemical_formula_structural VBiO4
_chemical_formula_sum 'V2 Bi2 O8'
_cell_volume 158.13454078
_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 0.12727400 0.87272600 0.25000000 1
V V1 1 0.87272600 0.12727400 0.75000000 1
Bi Bi2 1 0.62688200 0.37311800 0.25000000 1
Bi Bi3 1 0.37311800 0.62688200 0.75000000 1
O O4 1 0.20082900 0.29629300 0.36226000 1
O O5 1 0.70370700 0.79917100 0.13774000 1
O O6 1 0.79917100 0.70370700 0.63774000 1
O O7 1 0.29629300 0.20082900 0.86226000 1
O O8 1 0.65046900 0.06162400 0.64058700 1
O O9 1 0.93837600 0.34953100 0.85941300 1
O O10 1 0.34953100 0.93837600 0.35941300 1
O O11 1 0.06162400 0.65046900 0.14058700 1
|
# generated using pymatgen
data_VBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33790200
_cell_length_b 11.74772600
_cell_length_c 5.17744778
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.87700442
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VBiO4
_chemical_formula_sum 'V4 Bi4 O16'
_cell_volume 316.26908173
_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 0.50000000 0.37272600 0.25000000 1.0
V V1 1 0.00000000 0.12727400 0.75000000 1.0
V V2 1 0.00000000 0.87272600 0.25000000 1.0
V V3 1 0.50000000 0.62727400 0.75000000 1.0
Bi Bi4 1 0.00000000 0.37311800 0.25000000 1.0
Bi Bi5 1 0.50000000 0.12688200 0.75000000 1.0
Bi Bi6 1 0.50000000 0.87311800 0.25000000 1.0
Bi Bi7 1 0.00000000 0.62688200 0.75000000 1.0
O O8 1 0.75143900 0.04773200 0.36226000 1.0
O O9 1 0.24856100 0.04773200 0.13774000 1.0
O O10 1 0.74856100 0.45226800 0.63774000 1.0
O O11 1 0.25143900 0.45226800 0.86226000 1.0
O O12 1 0.14395350 0.20557750 0.64058700 1.0
O O13 1 0.85604650 0.20557750 0.85941300 1.0
O O14 1 0.35604650 0.29442250 0.35941300 1.0
O O15 1 0.64395350 0.29442250 0.14058700 1.0
O O16 1 0.25143900 0.54773200 0.36226000 1.0
O O17 1 0.74856100 0.54773200 0.13774000 1.0
O O18 1 0.24856100 0.95226800 0.63774000 1.0
O O19 1 0.75143900 0.95226800 0.86226000 1.0
O O20 1 0.64395350 0.70557750 0.64058700 1.0
O O21 1 0.35604650 0.70557750 0.85941300 1.0
O O22 1 0.85604650 0.79442250 0.35941300 1.0
O O23 1 0.14395350 0.79442250 0.14058700 1.0
|
[
[
2.3039091002353884,
4.149684068860005,
2.2538779375245026
],
[
1.7116040910515642,
0.6051691942030917,
0.7842945853894122
],
[
0.297726585762897,
1.7741213398075768,
4.201480591670449
],
[
3.7177866055240556,
2.980731923255521,
-1.1633080687565334
],
[
1.4694603904541461,
3.799940837095399,
-1.7444606184310711
],
[
0.528322421838408,
1.4088297378727548,
-0.2240941505485733
],
[
2.5460528008328067,
0.9549124259676991,
4.782633141344985
],
[
3.487190769448544,
3.3460235251903434,
3.2622666734624883
],
[
3.1294959660249013,
1.6619686158917075,
0.7931369704350228
],
[
0.9225696904261017,
0.2930130774829999,
2.3358434399196013
],
[
0.8860172252620503,
3.092884647171391,
2.2450355524788925
],
[
3.09294350086085,
4.4618401855800975,
0.7023290829943132
]
] |
[
[
4.802134660574832,
0,
-1.9353212178686952
],
[
-0.7866214692878806,
4.754853263063098,
-1.9520725192173911
],
[
0,
0,
6.925566260000001
]
] |
[
23,
23,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.134685
| 2.3331
| 0.016361
| 15
| 15
|
[
"Bi",
"O",
"V"
] |
mp-1104798
|
mp-1104798
|
Th(Al2Cu)4
|
# generated using pymatgen
data_Th(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83260818
_cell_length_b 6.83260818
_cell_length_c 6.83260818
_cell_angle_alpha 98.06523451
_cell_angle_beta 98.06523451
_cell_angle_gamma 136.00488517
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(Al2Cu)4
_chemical_formula_sum 'Th1 Al8 Cu4'
_cell_volume 205.43092194
_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 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.34885500 0.34885500 1
Al Al2 1 0.00000000 0.65114500 0.65114500 1
Al Al3 1 0.65114500 0.00000000 0.65114500 1
Al Al4 1 0.34885500 0.00000000 0.34885500 1
Al Al5 1 0.50000000 0.27920000 0.77920000 1
Al Al6 1 0.50000000 0.72080000 0.22080000 1
Al Al7 1 0.72080000 0.50000000 0.22080000 1
Al Al8 1 0.27920000 0.50000000 0.77920000 1
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Th(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95931600
_cell_length_b 8.95931600
_cell_length_c 5.11854000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(Al2Cu)4
_chemical_formula_sum 'Th2 Al16 Cu8'
_cell_volume 410.86184401
_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 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.34885500 0.00000000 0.00000000 1.0
Al Al3 1 0.65114500 0.00000000 0.00000000 1.0
Al Al4 1 0.50000000 0.15114500 0.50000000 1.0
Al Al5 1 0.50000000 0.84885500 0.50000000 1.0
Al Al6 1 0.77920000 0.00000000 0.50000000 1.0
Al Al7 1 0.22080000 0.00000000 0.50000000 1.0
Al Al8 1 0.50000000 0.72080000 0.00000000 1.0
Al Al9 1 0.50000000 0.27920000 0.00000000 1.0
Al Al10 1 0.84885500 0.50000000 0.50000000 1.0
Al Al11 1 0.15114500 0.50000000 0.50000000 1.0
Al Al12 1 0.00000000 0.65114500 0.00000000 1.0
Al Al13 1 0.00000000 0.34885500 0.00000000 1.0
Al Al14 1 0.27920000 0.50000000 0.00000000 1.0
Al Al15 1 0.72080000 0.50000000 0.00000000 1.0
Al Al16 1 0.00000000 0.22080000 0.50000000 1.0
Al Al17 1 0.00000000 0.77920000 0.50000000 1.0
Cu Cu18 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu19 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu20 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu21 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu22 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu23 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu24 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu25 1 0.75000000 0.25000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
5.573726494519583,
2.210063788492501,
6.700673935668859
],
[
6.291046968178906,
4.125129310337961,
4.925025521213635
],
[
3.2007718012560398,
4.125129310337961,
5.742055679999944
],
[
3.9180922757866172,
2.210063788492501,
3.9664072658966862
],
[
4.22196098835653,
4.936382462608696,
3.2142134858634
],
[
2.896903088686127,
1.3988106362217656,
6.494249460033229
],
[
1.8490062963333191,
1.3988106362217658,
2.2555952306955502
],
[
5.269857780709337,
4.936382462608696,
7.452867715201079
],
[
3.5594320385213285,
3.167596549415231,
1.4379273829483146
],
[
5.932386731349244,
3.167596549415231,
9.229153818441247
],
[
4.745909385655832,
3.6478788808495897e-17,
5.333540600985865
],
[
4.745909384214741,
6.3351930988304614,
5.333540600403698
]
] |
[
[
4.745909385655832,
0,
1.9172365109858647
],
[
2.3729546913868256,
6.335193098830462,
0.9586182549107647
],
[
0,
0,
6.83260818
]
] |
[
90,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.281995
| 0
| 0
| 139
| 139
|
[
"Al",
"Cu",
"Th"
] |
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