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-1222090
|
mp-1222090
|
Mg6SiGe2
|
# generated using pymatgen
data_Mg6SiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83895697
_cell_length_b 7.83895697
_cell_length_c 7.83895697
_cell_angle_alpha 146.39317150
_cell_angle_beta 131.82927061
_cell_angle_gamma 60.01531439
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6SiGe2
_chemical_formula_sum 'Mg6 Si1 Ge2'
_cell_volume 196.84617402
_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 0.75097900 0.50000000 0.25097900 1
Mg Mg1 1 0.41580000 0.16631000 0.24948900 1
Mg Mg2 1 0.08317900 0.83369000 0.24948900 1
Mg Mg3 1 0.24902100 0.50000000 0.74902100 1
Mg Mg4 1 0.91682100 0.16631000 0.75051100 1
Mg Mg5 1 0.58420000 0.83369000 0.75051100 1
Si Si6 1 0.00000000 0.00000000 0.00000000 1
Ge Ge7 1 0.66666800 0.66666800 0.00000000 1
Ge Ge8 1 0.33333200 0.33333200 0.00000000 1
|
# generated using pymatgen
data_Mg6SiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53231000
_cell_length_b 6.39811400
_cell_length_c 13.57642401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6SiGe2
_chemical_formula_sum 'Mg12 Si2 Ge4'
_cell_volume 393.69234852
_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 0.50000000 0.75097900 0.00000000 1.0
Mg Mg1 1 0.50000000 0.74948950 0.33368950 1.0
Mg Mg2 1 0.00000000 0.24948950 0.16631050 1.0
Mg Mg3 1 0.50000000 0.24902100 0.00000000 1.0
Mg Mg4 1 0.50000000 0.25051050 0.33368950 1.0
Mg Mg5 1 0.00000000 0.75051050 0.16631050 1.0
Mg Mg6 1 0.00000000 0.25097900 0.50000000 1.0
Mg Mg7 1 0.00000000 0.24948950 0.83368950 1.0
Mg Mg8 1 0.50000000 0.74948950 0.66631050 1.0
Mg Mg9 1 0.00000000 0.74902100 0.50000000 1.0
Mg Mg10 1 0.00000000 0.75051050 0.83368950 1.0
Mg Mg11 1 0.50000000 0.25051050 0.66631050 1.0
Si Si12 1 0.00000000 0.00000000 0.00000000 1.0
Si Si13 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.00000000 0.00000000 0.33333333 1.0
Ge Ge15 1 0.50000000 0.50000000 0.16666667 1.0
Ge Ge16 1 0.50000000 0.50000000 0.83333333 1.0
Ge Ge17 1 0.00000000 0.00000000 0.66666667 1.0
|
[
[
1.9730439843968142,
1.4412388946948456,
-1.3053271334969567
],
[
3.1565643635882275,
3.3811275445875184,
2.6138452672065178
],
[
-0.0013227843203757394,
5.306211462780337,
-0.00438032761603626
],
[
1.5772535499979932,
4.3463810036062815,
-2.615966029133839
],
[
3.5516203187151834,
0.4814084355207894,
3.9220441349852404
],
[
0.3937331708065794,
2.406492353713608,
1.3038185401626852
],
[
0,
0,
0
],
[
1.1834325114649356,
1.929206632767043,
3.9188735924564
],
[
2.3668650229298716,
3.8584132655340846,
-0.0012097850871977003
]
] |
[
[
4.338790664096539,
0,
-1.310240254545094
],
[
-0.7884931297017312,
5.787619898301126,
-2.6110529080857017
],
[
0,
0,
7.83895697
]
] |
[
12,
12,
12,
12,
12,
12,
14,
32,
32
] |
[
1,
1,
1
] | -0.221972
| 0.2718
| 0.003925
| 71
| 71
|
[
"Ge",
"Mg",
"Si"
] |
mp-1226524
|
mp-1226524
|
CeSiNi
|
# generated using pymatgen
data_CeSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07482751
_cell_length_b 4.07482751
_cell_length_c 3.87119500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999207
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiNi
_chemical_formula_sum 'Ce1 Si1 Ni1'
_cell_volume 55.66653304
_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 0.66666700 0.33333300 0.00000000 1
Si Si1 1 0.33333300 0.66666700 0.50000000 1
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CeSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07482751
_cell_length_b 4.07482751
_cell_length_c 3.87119500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiNi
_chemical_formula_sum 'Ce1 Si1 Ni1'
_cell_volume 55.66652855
_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 0.66666667 0.33333333 0.00000000 1.0
Si Si1 1 0.33333333 0.66666667 0.50000000 1.0
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
3.8711950000000006,
1.1763014738957045,
2.037413592194461
],
[
1.935597500000001,
2.3526029477914077,
-3.2561107876361657e-7
],
[
1.9355975,
0,
1.1852116414063097e-16
]
] |
[
[
3.871195,
0,
2.3704232828126193e-16
],
[
1.3510653010376185e-15,
3.5289044216871117,
-2.037414243416619
],
[
0,
0,
4.07482751
]
] |
[
58,
14,
28
] |
[
1,
1,
1
] | -0.710177
| 0
| 0.010793
| 187
| 187
|
[
"Ce",
"Ni",
"Si"
] |
mp-753847
|
mp-753847
|
Ca5Mn4O9
|
# generated using pymatgen
data_Ca5Mn4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72197345
_cell_length_b 8.72197345
_cell_length_c 9.90283086
_cell_angle_alpha 55.90449266
_cell_angle_beta 55.90449266
_cell_angle_gamma 22.00807081
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Mn4O9
_chemical_formula_sum 'Ca5 Mn4 O9'
_cell_volume 231.74223944
_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 0.32956600 0.32956600 0.66896200 1
Ca Ca1 1 0.00125900 0.00125900 0.32538300 1
Ca Ca2 1 0.00381400 0.00381400 0.66901400 1
Ca Ca3 1 0.67066400 0.67066400 0.33466200 1
Ca Ca4 1 0.33679400 0.33679400 0.00260800 1
Mn Mn5 1 0.66798600 0.66798600 0.99930900 1
Mn Mn6 1 0.66736700 0.66736700 0.66969200 1
Mn Mn7 1 0.33454000 0.33454000 0.33410000 1
Mn Mn8 1 0.00493500 0.00493500 0.99908900 1
O O9 1 0.16375000 0.16375000 0.83921600 1
O O10 1 0.83008200 0.83008200 0.49620900 1
O O11 1 0.83139800 0.83139800 0.83782000 1
O O12 1 0.50333600 0.50333600 0.15584000 1
O O13 1 0.50206200 0.50206200 0.49958000 1
O O14 1 0.50674800 0.50674800 0.83519200 1
O O15 1 0.16897500 0.16897500 0.16071300 1
O O16 1 0.17199300 0.17199300 0.50479700 1
O O17 1 0.83883700 0.83883700 0.17208400 1
|
# generated using pymatgen
data_Ca5Mn4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.12321799
_cell_length_b 3.32966800
_cell_length_c 9.90283086
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.82515141
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Mn4O9
_chemical_formula_sum 'Ca10 Mn8 O18'
_cell_volume 463.48447852
_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 0.17043400 0.50000000 0.66896200 1.0
Ca Ca1 1 0.99874100 0.00000000 0.32538300 1.0
Ca Ca2 1 0.99618600 0.00000000 0.66901400 1.0
Ca Ca3 1 0.82933600 0.50000000 0.33466200 1.0
Ca Ca4 1 0.66320600 0.00000000 0.00260800 1.0
Ca Ca5 1 0.67043400 0.00000000 0.66896200 1.0
Ca Ca6 1 0.49874100 0.50000000 0.32538300 1.0
Ca Ca7 1 0.49618600 0.50000000 0.66901400 1.0
Ca Ca8 1 0.32933600 0.00000000 0.33466200 1.0
Ca Ca9 1 0.16320600 0.50000000 0.00260800 1.0
Mn Mn10 1 0.33201400 0.00000000 0.99930900 1.0
Mn Mn11 1 0.33263300 0.00000000 0.66969200 1.0
Mn Mn12 1 0.16546000 0.50000000 0.33410000 1.0
Mn Mn13 1 0.49506500 0.50000000 0.99908900 1.0
Mn Mn14 1 0.83201400 0.50000000 0.99930900 1.0
Mn Mn15 1 0.83263300 0.50000000 0.66969200 1.0
Mn Mn16 1 0.66546000 0.00000000 0.33410000 1.0
Mn Mn17 1 0.99506500 0.00000000 0.99908900 1.0
O O18 1 0.33625000 0.50000000 0.83921600 1.0
O O19 1 0.16991800 0.00000000 0.49620900 1.0
O O20 1 0.16860200 0.00000000 0.83782000 1.0
O O21 1 0.99666400 0.50000000 0.15584000 1.0
O O22 1 0.99793800 0.50000000 0.49958000 1.0
O O23 1 0.99325200 0.50000000 0.83519200 1.0
O O24 1 0.83102500 0.00000000 0.16071300 1.0
O O25 1 0.82800700 0.00000000 0.50479700 1.0
O O26 1 0.66116300 0.50000000 0.17208400 1.0
O O27 1 0.83625000 0.00000000 0.83921600 1.0
O O28 1 0.66991800 0.50000000 0.49620900 1.0
O O29 1 0.66860200 0.50000000 0.83782000 1.0
O O30 1 0.49666400 0.00000000 0.15584000 1.0
O O31 1 0.49793800 0.00000000 0.49958000 1.0
O O32 1 0.49325200 0.00000000 0.83519200 1.0
O O33 1 0.33102500 0.50000000 0.16071300 1.0
O O34 1 0.32800700 0.50000000 0.50479700 1.0
O O35 1 0.16116300 0.00000000 0.17208400 1.0
|
[
[
1.8091626850951519,
5.416813535582179,
8.202832943032842
],
[
0.7359957885568912,
5.418369474973058,
4.97563160675899
],
[
0.36458903786017677,
2.606867614277567,
6.9015937969017696
],
[
2.545519052059964,
2.61212394838561,
4.384392598088213
],
[
1.4537298217226688,
2.6104632047870564,
1.2537590024972598
],
[
2.9077772477938573,
5.358872932461762,
11.298073180698625
],
[
3.2660367271053055,
8.026180327119706,
9.440287316225934
],
[
2.179238662952788,
8.036225407332319,
6.28377159184069
],
[
1.0953248590347278,
7.989635906089393,
11.904501424575209
],
[
1.442770665952143,
6.717820722220164,
10.10279080409965
],
[
3.6325600914387253,
6.801204562219397,
7.539648353186383
],
[
3.2620005953010063,
4.02596495737971,
9.46121703070994
],
[
2.5576015699831753,
6.7517127906100685,
4.321737644622299
],
[
2.1818966222210356,
4.001069927125658,
6.269988511581702
],
[
1.8215481992968983,
1.2198564824484548,
8.138606775863582
],
[
1.0983810564183365,
4.041709774117456,
3.096451104905825
],
[
0.7269863955944844,
1.2190906055462076,
5.022350601955458
],
[
2.906125077927806,
1.2112302899705265,
2.5144385112109884
]
] |
[
[
3.269430938520134,
0,
0.6304841952338925
],
[
1.0889460853316169,
8.061862128902227,
3.145376972688312
],
[
0,
0,
8.79220214083203
]
] |
[
20,
20,
20,
20,
20,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.689934
| 2.0514
| 0.026386
| 8
| 8
|
[
"Ca",
"Mn",
"O"
] |
mp-1185024
|
mp-1185024
|
LaAg3
|
# generated using pymatgen
data_LaAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09919307
_cell_length_b 5.09919307
_cell_length_c 5.09919307
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAg3
_chemical_formula_sum 'La1 Ag3'
_cell_volume 93.75390600
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LaAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21134800
_cell_length_b 7.21134800
_cell_length_c 7.21134800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAg3
_chemical_formula_sum 'La4 Ag12'
_cell_volume 375.01562350
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag4 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag5 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag6 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag7 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag11 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag12 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag13 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.41603073742156,
3.1226052803590165,
7.648789605
],
[
1.4720102458071866,
1.040868426786338,
2.549596534999999
],
[
2.9440204916143737,
2.0817368535726772,
5.09919307
]
] |
[
[
4.416030737421561,
0,
2.5495965350000005
],
[
1.4720102458071862,
4.163473707145355,
2.5495965350000005
],
[
0,
0,
5.099193069999999
]
] |
[
57,
47,
47,
47
] |
[
1,
1,
1
] | -0.195094
| 0
| 0.028977
| 225
| 225
|
[
"Ag",
"La"
] |
mp-1217888
|
mp-1217888
|
TaO2F
|
# generated using pymatgen
data_TaO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88904000
_cell_length_b 3.88904000
_cell_length_c 4.10909600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaO2F
_chemical_formula_sum 'Ta1 O2 F1'
_cell_volume 62.14856535
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
O O1 1 0.00000000 0.50000000 0.00000000 1
O O2 1 0.50000000 0.00000000 0.00000000 1
F F3 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_TaO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88904000
_cell_length_b 3.88904000
_cell_length_c 4.10909600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaO2F
_chemical_formula_sum 'Ta1 O2 F1'
_cell_volume 62.14856535
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
O O1 1 0.00000000 0.50000000 0.00000000 1.0
O O2 1 0.50000000 0.00000000 0.00000000 1.0
F F3 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.1906750969390056e-16,
1.94452,
1.1906750969390056e-16
],
[
1.94452,
0,
1.1906750969390056e-16
],
[
0,
0,
2.054548
]
] |
[
[
3.88904,
0,
2.381350193878011e-16
],
[
-2.381350193878011e-16,
3.88904,
2.381350193878011e-16
],
[
0,
0,
4.109096
]
] |
[
73,
8,
8,
9
] |
[
1,
1,
1
] | -3.348635
| 1.5952
| 0.069911
| 123
| 123
|
[
"F",
"O",
"Ta"
] |
mp-1112188
|
mp-1112188
|
K2AlInF6
|
# generated using pymatgen
data_K2AlInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27783401
_cell_length_b 6.27783401
_cell_length_c 6.27783401
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AlInF6
_chemical_formula_sum 'K2 Al1 In1 F6'
_cell_volume 174.95021790
_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
Al Al2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.79294000 0.20706000 0.20706000 1
F F5 1 0.20706000 0.20706000 0.79294000 1
F F6 1 0.20706000 0.79294000 0.79294000 1
F F7 1 0.20706000 0.79294000 0.20706000 1
F F8 1 0.79294000 0.20706000 0.79294000 1
F F9 1 0.79294000 0.79294000 0.20706000 1
|
# generated using pymatgen
data_K2AlInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87819800
_cell_length_b 8.87819800
_cell_length_c 8.87819800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AlInF6
_chemical_formula_sum 'K8 Al4 In4 F24'
_cell_volume 699.80087144
_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
Al Al8 1 0.00000000 0.00000000 0.00000000 1.0
Al Al9 1 0.00000000 0.50000000 0.50000000 1.0
Al Al10 1 0.50000000 0.00000000 0.50000000 1.0
Al Al11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.00000000 0.20706000 0.00000000 1.0
F F17 1 0.70706000 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.79294000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.70706000 1.0
F F20 1 0.00000000 0.50000000 0.29294000 1.0
F F21 1 0.79294000 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.70706000 0.50000000 1.0
F F23 1 0.70706000 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.29294000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.20706000 1.0
F F26 1 0.00000000 0.00000000 0.79294000 1.0
F F27 1 0.79294000 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.20706000 0.50000000 1.0
F F29 1 0.20706000 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.79294000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.20706000 1.0
F F32 1 0.50000000 0.50000000 0.79294000 1.0
F F33 1 0.29294000 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.70706000 0.00000000 1.0
F F35 1 0.20706000 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.29294000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.70706000 1.0
F F38 1 0.50000000 0.00000000 0.29294000 1.0
F F39 1 0.29294000 0.50000000 0.00000000 1.0
|
[
[
1.8122545778006425,
1.281457501199201,
3.1389170049999997
],
[
5.436763733401932,
3.8443725035975964,
9.416751015
],
[
0,
0,
0
],
[
3.624509155601288,
2.562915002398398,
6.277834009999999
],
[
2.5627454435594474,
4.064475644003572,
4.438805315110601
],
[
1.5009817315176044,
1.0613543607932252,
6.277834009999999
],
[
4.68627286764313,
1.0613543607932252,
8.1168627048894
],
[
2.562745443559447,
4.064475644003571,
8.1168627048894
],
[
4.6862728676431304,
1.0613543607932256,
4.4388053151106
],
[
5.748036579684971,
4.064475644003572,
6.27783401
]
] |
[
[
5.436763733401932,
0,
3.1389170049999993
],
[
1.812254577800644,
5.1258300047967955,
3.1389170050000006
],
[
0,
0,
6.277834009999999
]
] |
[
19,
19,
13,
49,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.141248
| 3.9294
| 0.056998
| 225
| 225
|
[
"Al",
"F",
"In",
"K"
] |
mp-1039357
|
mp-1039357
|
CeMg2
|
# generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04892712
_cell_length_b 9.04892712
_cell_length_c 5.15430400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.00841872
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg2
_chemical_formula_sum 'Ce2 Mg4'
_cell_volume 144.29142770
_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 0.27099900 0.72900100 0.25000000 1
Ce Ce1 1 0.72900100 0.27099900 0.75000000 1
Mg Mg2 1 0.60470700 0.39529300 0.25000000 1
Mg Mg3 1 0.94692800 0.05307200 0.25000000 1
Mg Mg4 1 0.05307200 0.94692800 0.75000000 1
Mg Mg5 1 0.39529300 0.60470700 0.75000000 1
|
# generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14135000
_cell_length_b 17.82313800
_cell_length_c 5.15430400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg2
_chemical_formula_sum 'Ce4 Mg8'
_cell_volume 288.58285553
_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 0.72900100 0.25000000 1.0
Ce Ce1 1 0.50000000 0.77099900 0.75000000 1.0
Ce Ce2 1 0.50000000 0.22900100 0.25000000 1.0
Ce Ce3 1 0.00000000 0.27099900 0.75000000 1.0
Mg Mg4 1 0.50000000 0.89529300 0.25000000 1.0
Mg Mg5 1 0.50000000 0.55307200 0.25000000 1.0
Mg Mg6 1 0.00000000 0.94692800 0.75000000 1.0
Mg Mg7 1 0.00000000 0.60470700 0.75000000 1.0
Mg Mg8 1 0.00000000 0.39529300 0.25000000 1.0
Mg Mg9 1 0.00000000 0.05307200 0.25000000 1.0
Mg Mg10 1 0.50000000 0.44692800 0.75000000 1.0
Mg Mg11 1 0.50000000 0.10470700 0.75000000 1.0
|
[
[
0.8383803661018618,
1.2885759999999997,
4.756734830188558
],
[
2.2552855371002223,
3.865728,
3.746929868189214
],
[
1.8707614273276225,
1.2885759999999997,
1.565248020715768
],
[
2.929478866387342,
1.2885759999999997,
7.572113545392827
],
[
0.1641870368147426,
3.865728,
0.9315511529849455
],
[
1.2229044758744627,
3.865728,
6.938416677662005
]
] |
[
[
3.093665903202083,
0,
-0.5452624216222277
],
[
1.973360695915397e-15,
5.154304,
3.1561009477161993e-16
],
[
0,
0,
9.04892712
]
] |
[
58,
58,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.005251
| 0
| 0.019822
| 63
| 63
|
[
"Ce",
"Mg"
] |
mp-605839
|
mp-605839
|
Li2B2Rh3
|
# generated using pymatgen
data_Li2B2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85245600
_cell_length_b 5.80748300
_cell_length_c 9.57730400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2B2Rh3
_chemical_formula_sum 'Li4 B4 Rh6'
_cell_volume 158.65368877
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.34082600 0.07413800 1
Li Li1 1 0.50000000 0.65917400 0.92586200 1
Li Li2 1 0.50000000 0.15917400 0.57413800 1
Li Li3 1 0.50000000 0.84082600 0.42586200 1
B B4 1 0.50000000 0.06253100 0.83105200 1
B B5 1 0.50000000 0.56253100 0.66894800 1
B B6 1 0.50000000 0.43746900 0.33105200 1
B B7 1 0.50000000 0.93746900 0.16894800 1
Rh Rh8 1 0.00000000 0.33391700 0.77971300 1
Rh Rh9 1 0.00000000 0.16608300 0.27971300 1
Rh Rh10 1 0.00000000 0.50000000 0.50000000 1
Rh Rh11 1 0.00000000 0.66608300 0.22028700 1
Rh Rh12 1 0.00000000 0.83391700 0.72028700 1
Rh Rh13 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2B2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85245600
_cell_length_b 5.80748300
_cell_length_c 9.57730400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2B2Rh3
_chemical_formula_sum 'Li4 B4 Rh6'
_cell_volume 158.65368877
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.34082600 0.07413800 1.0
Li Li1 1 0.50000000 0.65917400 0.92586200 1.0
Li Li2 1 0.50000000 0.15917400 0.57413800 1.0
Li Li3 1 0.50000000 0.84082600 0.42586200 1.0
B B4 1 0.50000000 0.06253100 0.83105200 1.0
B B5 1 0.50000000 0.56253100 0.66894800 1.0
B B6 1 0.50000000 0.43746900 0.33105200 1.0
B B7 1 0.50000000 0.93746900 0.16894800 1.0
Rh Rh8 1 0.00000000 0.33391700 0.77971300 1.0
Rh Rh9 1 0.00000000 0.16608300 0.27971300 1.0
Rh Rh10 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh11 1 0.00000000 0.66608300 0.22028700 1.0
Rh Rh12 1 0.00000000 0.83391700 0.72028700 1.0
Rh Rh13 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.4262279999999998,
1.9793412009580003,
0.7100421639520001
],
[
1.4262279999999998,
3.8281417990420006,
8.867261836048
],
[
1.426228,
0.9244002990420002,
5.498694163952001
],
[
1.4262279999999998,
4.883082700958,
4.078609836048001
],
[
1.426228,
0.36314771947300006,
7.959237643808
],
[
1.4262279999999998,
3.266889219473,
6.406718356192
],
[
1.4262279999999998,
2.5405937805270002,
3.1705856438080002
],
[
1.4262279999999996,
5.444335280527,
1.6180663561920003
],
[
-1.1874281302059132e-16,
1.9392173009110003,
7.4675484337519995
],
[
-5.906007365572542e-17,
0.9645241990890001,
2.678896433752
],
[
-1.7780288667631673e-16,
2.9037415,
4.788652
],
[
-2.3686296033204213e-16,
3.868265699089,
2.1097555662480003
],
[
-2.9654569969690805e-16,
4.842958800911,
6.898407566248
],
[
0,
0,
0
]
] |
[
[
2.852456,
0,
1.7466255550543314e-16
],
[
-3.5560577335263345e-16,
5.807483,
3.5560577335263345e-16
],
[
0,
0,
9.577304
]
] |
[
3,
3,
3,
3,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.489008
| 0
| 0
| 55
| 55
|
[
"B",
"Li",
"Rh"
] |
mp-1189490
|
mp-1189490
|
U4Ge6Os7
|
# generated using pymatgen
data_U4Ge6Os7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22391626
_cell_length_b 7.22391626
_cell_length_c 7.22391626
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural U4Ge6Os7
_chemical_formula_sum 'U4 Ge6 Os7'
_cell_volume 290.19920543
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.50000000 1
U U1 1 0.00000000 0.50000000 0.00000000 1
U U2 1 0.50000000 0.00000000 0.00000000 1
U U3 1 0.50000000 0.50000000 0.50000000 1
Ge Ge4 1 0.69218000 0.69218000 0.00000000 1
Ge Ge5 1 0.30782000 0.00000000 0.30782000 1
Ge Ge6 1 0.00000000 0.30782000 0.30782000 1
Ge Ge7 1 0.30782000 0.30782000 0.00000000 1
Ge Ge8 1 0.69218000 0.00000000 0.69218000 1
Ge Ge9 1 0.00000000 0.69218000 0.69218000 1
Os Os10 1 0.75000000 0.25000000 0.50000000 1
Os Os11 1 0.75000000 0.50000000 0.25000000 1
Os Os12 1 0.50000000 0.25000000 0.75000000 1
Os Os13 1 0.25000000 0.50000000 0.75000000 1
Os Os14 1 0.25000000 0.75000000 0.50000000 1
Os Os15 1 0.50000000 0.75000000 0.25000000 1
Os Os16 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_U4Ge6Os7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34146000
_cell_length_b 8.34146000
_cell_length_c 8.34146000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U4Ge6Os7
_chemical_formula_sum 'U8 Ge12 Os14'
_cell_volume 580.39840984
_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 0.25000000 0.25000000 0.25000000 1.0
U U1 1 0.75000000 0.25000000 0.75000000 1.0
U U2 1 0.25000000 0.75000000 0.75000000 1.0
U U3 1 0.25000000 0.25000000 0.75000000 1.0
U U4 1 0.75000000 0.75000000 0.75000000 1.0
U U5 1 0.25000000 0.75000000 0.25000000 1.0
U U6 1 0.75000000 0.25000000 0.25000000 1.0
U U7 1 0.75000000 0.75000000 0.25000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.30782000 1.0
Ge Ge9 1 0.30782000 0.00000000 0.00000000 1.0
Ge Ge10 1 0.00000000 0.30782000 0.00000000 1.0
Ge Ge11 1 0.00000000 0.00000000 0.69218000 1.0
Ge Ge12 1 0.69218000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.69218000 0.00000000 1.0
Ge Ge14 1 0.50000000 0.50000000 0.80782000 1.0
Ge Ge15 1 0.80782000 0.50000000 0.50000000 1.0
Ge Ge16 1 0.50000000 0.80782000 0.50000000 1.0
Ge Ge17 1 0.50000000 0.50000000 0.19218000 1.0
Ge Ge18 1 0.19218000 0.50000000 0.50000000 1.0
Ge Ge19 1 0.50000000 0.19218000 0.50000000 1.0
Os Os20 1 0.50000000 0.00000000 0.75000000 1.0
Os Os21 1 0.25000000 0.00000000 0.50000000 1.0
Os Os22 1 0.50000000 0.25000000 0.00000000 1.0
Os Os23 1 0.25000000 0.50000000 0.00000000 1.0
Os Os24 1 0.00000000 0.50000000 0.75000000 1.0
Os Os25 1 0.00000000 0.25000000 0.50000000 1.0
Os Os26 1 0.00000000 0.00000000 0.00000000 1.0
Os Os27 1 0.00000000 0.50000000 0.25000000 1.0
Os Os28 1 0.75000000 0.50000000 0.00000000 1.0
Os Os29 1 0.00000000 0.75000000 0.50000000 1.0
Os Os30 1 0.75000000 0.00000000 0.50000000 1.0
Os Os31 1 0.50000000 0.00000000 0.25000000 1.0
Os Os32 1 0.50000000 0.75000000 0.00000000 1.0
Os Os33 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.7026933917201985,
2.9491514635173806,
1.2039860430664286
],
[
-1.7026933917201996,
2.949151463517381,
-1.2039860430664284
],
[
3.405386783440397,
5.898302927034761,
-1.2039860438671437
],
[
3.4053867834403975,
4.954657034854259e-16,
-1.2039860438671437
],
[
4.45363294311902,
4.082687320034922,
0.9255281505330726
],
[
2.3571406237617736,
4.082687320034921,
3.890416021732641
],
[
4.714281247523549,
2.6120704435089147e-16,
3.333500237158882
],
[
5.762527407202172,
1.8156156069998404,
-0.9255281521345027
],
[
1.048246159678623,
1.8156156069998401,
5.741472324400217
],
[
2.096492319357246,
6.909184627229915e-16,
1.4824439351068326
],
[
0.8513466958600988,
4.42372719527607,
-1.2039860434667857
],
[
4.256733479300497,
1.4745757317586903,
1.203986042666072
],
[
-4.440892098500626e-16,
2.9491514635173806,
3.6119581300000005
],
[
-0.8513466958601005,
4.423727195276071,
1.2039860434667857
],
[
2.5540400875802978,
1.474575731758691,
3.6119581295996426
],
[
3.4053867834403966,
2.949151463517381,
-1.2039860438671437
],
[
0,
0,
0
]
] |
[
[
6.810773566880796,
0,
-2.407972087734287
],
[
-3.405386783440399,
5.898302927034761,
-2.407972086132857
],
[
0,
0,
7.223916260000001
]
] |
[
92,
92,
92,
92,
32,
32,
32,
32,
32,
32,
76,
76,
76,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.355817
| 0
| 0
| 229
| 229
|
[
"Ge",
"Os",
"U"
] |
mp-6391
|
mp-6391
|
Na2ZnSiO4
|
# generated using pymatgen
data_Na2ZnSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54705900
_cell_length_b 5.33837500
_cell_length_c 8.81905288
_cell_angle_alpha 53.00904966
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ZnSiO4
_chemical_formula_sum 'Na4 Zn2 Si2 O8'
_cell_volume 208.59029977
_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 0.67251800 0.73598700 0.25280200 1
Na Na1 1 0.81795100 0.48477900 0.00802100 1
Na Na2 1 0.32748200 0.73598700 0.75280200 1
Na Na3 1 0.18204900 0.48477900 0.50802100 1
Zn Zn4 1 0.81168700 0.99874000 0.50213900 1
Zn Zn5 1 0.18831300 0.99874000 0.00213900 1
Si Si6 1 0.68832500 0.24930300 0.75477200 1
Si Si7 1 0.31167500 0.24930300 0.25477200 1
O O8 1 0.20835300 0.30543400 0.06061200 1
O O9 1 0.79164700 0.30543400 0.56061200 1
O O10 1 0.15747200 0.97596100 0.44706300 1
O O11 1 0.84252800 0.97596100 0.94706300 1
O O12 1 0.28983100 0.58298600 0.22791500 1
O O13 1 0.40110600 0.14270900 0.78217700 1
O O14 1 0.59889400 0.14270900 0.28217700 1
O O15 1 0.71016900 0.58298600 0.72791500 1
|
# generated using pymatgen
data_Na2ZnSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33837500
_cell_length_b 5.54705900
_cell_length_c 8.81905288
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.99095034
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ZnSiO4
_chemical_formula_sum 'Na4 Zn2 Si2 O8'
_cell_volume 208.59029970
_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 0.26401300 0.32748200 0.25280200 1.0
Na Na1 1 0.51522100 0.18204900 0.00802100 1.0
Na Na2 1 0.26401300 0.67251800 0.75280200 1.0
Na Na3 1 0.51522100 0.81795100 0.50802100 1.0
Zn Zn4 1 0.00126000 0.18831300 0.50213900 1.0
Zn Zn5 1 0.00126000 0.81168700 0.00213900 1.0
Si Si6 1 0.75069700 0.31167500 0.75477200 1.0
Si Si7 1 0.75069700 0.68832500 0.25477200 1.0
O O8 1 0.69456600 0.79164700 0.06061200 1.0
O O9 1 0.69456600 0.20835300 0.56061200 1.0
O O10 1 0.02403900 0.84252800 0.44706300 1.0
O O11 1 0.02403900 0.15747200 0.94706300 1.0
O O12 1 0.41701400 0.71016900 0.22791500 1.0
O O13 1 0.85729100 0.59889400 0.78217700 1.0
O O14 1 0.85729100 0.40110600 0.28217700 1.0
O O15 1 0.41701400 0.28983100 0.72791500 1.0
|
[
[
5.2784718441888225,
3.7304970245619997,
5.2873682943409825
],
[
2.6307239712580253,
4.537222456109,
6.999588286723808
],
[
2.609311970753325,
1.8165619754380002,
1.7531641990009348
],
[
5.299883844693522,
1.009836543891,
3.4896724764655516
],
[
2.673852256492996,
4.502475678533,
3.5191580722645606
],
[
0.004692383057499934,
1.044583321467,
7.029073882522817
],
[
0.021753652968499335,
3.8181793861749997,
1.7275144109717697
],
[
2.690913526403996,
1.7288796138249998,
5.2617185063118175
],
[
1.9540705900631394,
1.1557463838270003,
6.62605233948123
],
[
4.623230463498635,
4.391312616173,
3.1161365292229735
],
[
2.2582373726003553,
0.8735064748480001,
3.90522905575025
],
[
4.927397246035851,
4.673552525152,
0.3953132454919934
],
[
4.328848821057435,
1.6077096570289997,
5.458354711974978
],
[
4.937337197404525,
2.2249586472540006,
1.5568352250332975
],
[
2.2681773239690286,
3.3221003527460002,
5.066751035291555
],
[
1.6596889476219387,
3.939349342971,
1.92415061663493
]
] |
[
[
5.338319746870993,
0,
0.024288285081791545
],
[
-3.396594024515759e-16,
5.547059,
3.396594024515759e-16
],
[
0,
0,
7.044119905598305
]
] |
[
11,
11,
11,
11,
30,
30,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.492429
| 3.1933
| 0
| 7
| 7
|
[
"Na",
"O",
"Si",
"Zn"
] |
mp-5921
|
mp-5921
|
TaAlNi2
|
# generated using pymatgen
data_TaAlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22776882
_cell_length_b 4.22776882
_cell_length_c 4.22776882
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAlNi2
_chemical_formula_sum 'Ta1 Al1 Ni2'
_cell_volume 53.43412423
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.25000000 0.25000000 0.25000000 1
Ni Ni3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TaAlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97896800
_cell_length_b 5.97896800
_cell_length_c 5.97896800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAlNi2
_chemical_formula_sum 'Ta4 Al4 Ni8'
_cell_volume 213.73649732
_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 0.00000000 0.50000000 0.00000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta2 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta3 1 0.50000000 0.00000000 0.00000000 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.50000000 0.50000000 1.0
Al Al6 1 0.50000000 0.00000000 0.50000000 1.0
Al Al7 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni9 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni10 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni12 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni13 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni14 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.440903466298506,
1.7259793932414231,
4.227768819999999
],
[
0,
0,
0
],
[
3.661355199447759,
2.588969089862135,
6.341653229999999
],
[
1.2204517331492526,
0.8629896966207107,
2.113884409999999
]
] |
[
[
3.6613551994477596,
0,
2.1138844099999994
],
[
1.2204517331492526,
3.451958786482847,
2.1138844099999994
],
[
0,
0,
4.22776882
]
] |
[
73,
13,
28,
28
] |
[
1,
1,
1
] | -0.457946
| 0
| 0.014143
| 225
| 225
|
[
"Ta",
"Al",
"Ni"
] |
mp-996954
|
mp-996954
|
CuPtO2
|
# generated using pymatgen
data_CuPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98419500
_cell_length_b 3.14176200
_cell_length_c 5.30488700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPtO2
_chemical_formula_sum 'Cu1 Pt1 O2'
_cell_volume 49.73666010
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.50000000 0.50000000 1
Pt Pt1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.00000000 0.50000000 0.74797100 1
O O3 1 0.00000000 0.50000000 0.25202900 1
|
# generated using pymatgen
data_CuPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98419500
_cell_length_b 3.14176200
_cell_length_c 5.30488700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPtO2
_chemical_formula_sum 'Cu1 Pt1 O2'
_cell_volume 49.73666010
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.74797100 1.0
O O3 1 0.00000000 0.50000000 0.25202900 1.0
|
[
[
1.4920975,
1.570881,
2.6524435
],
[
0,
0,
0
],
[
-9.618871942456966e-17,
1.570881,
3.967901634277
],
[
-9.618871942456966e-17,
1.570881,
1.3369853657230002
]
] |
[
[
2.984195,
0,
1.827292427390768e-16
],
[
-1.9237743884913933e-16,
3.141762,
1.9237743884913933e-16
],
[
0,
0,
5.304887
]
] |
[
29,
78,
8,
8
] |
[
1,
1,
1
] | -0.81356
| 0
| 0.023769
| 47
| 47
|
[
"Cu",
"Pt",
"O"
] |
mp-555112
|
mp-555112
|
Li2CrF6
|
# generated using pymatgen
data_Li2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67729900
_cell_length_b 4.67729900
_cell_length_c 9.04122600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CrF6
_chemical_formula_sum 'Li4 Cr2 F12'
_cell_volume 197.79603981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.33485900 1
Li Li1 1 0.00000000 0.00000000 0.16514100 1
Li Li2 1 0.50000000 0.50000000 0.66514100 1
Li Li3 1 0.00000000 0.00000000 0.83485900 1
Cr Cr4 1 0.00000000 0.00000000 0.50000000 1
Cr Cr5 1 0.50000000 0.50000000 0.00000000 1
F F6 1 0.19203600 0.19203600 0.34804600 1
F F7 1 0.69203600 0.30796400 0.84804600 1
F F8 1 0.80796400 0.80796400 0.65195400 1
F F9 1 0.71999900 0.28000100 0.50000000 1
F F10 1 0.69203600 0.30796400 0.15195400 1
F F11 1 0.19203600 0.19203600 0.65195400 1
F F12 1 0.80796400 0.80796400 0.34804600 1
F F13 1 0.30796400 0.69203600 0.15195400 1
F F14 1 0.28000100 0.71999900 0.50000000 1
F F15 1 0.78000100 0.78000100 0.00000000 1
F F16 1 0.30796400 0.69203600 0.84804600 1
F F17 1 0.21999900 0.21999900 0.00000000 1
|
# generated using pymatgen
data_Li2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67729900
_cell_length_b 4.67729900
_cell_length_c 9.04122600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CrF6
_chemical_formula_sum 'Li4 Cr2 F12'
_cell_volume 197.79603981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.33485900 1.0
Li Li1 1 0.00000000 0.00000000 0.16514100 1.0
Li Li2 1 0.50000000 0.50000000 0.66514100 1.0
Li Li3 1 0.00000000 0.00000000 0.83485900 1.0
Cr Cr4 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr5 1 0.50000000 0.50000000 0.00000000 1.0
F F6 1 0.19203600 0.19203600 0.34804600 1.0
F F7 1 0.69203600 0.30796400 0.84804600 1.0
F F8 1 0.80796400 0.80796400 0.65195400 1.0
F F9 1 0.71999900 0.28000100 0.50000000 1.0
F F10 1 0.69203600 0.30796400 0.15195400 1.0
F F11 1 0.19203600 0.19203600 0.65195400 1.0
F F12 1 0.80796400 0.80796400 0.34804600 1.0
F F13 1 0.30796400 0.69203600 0.15195400 1.0
F F14 1 0.28000100 0.71999900 0.50000000 1.0
F F15 1 0.78000100 0.78000100 0.00000000 1.0
F F16 1 0.30796400 0.69203600 0.84804600 1.0
F F17 1 0.21999900 0.21999900 0.00000000 1.0
|
[
[
2.3386495,
2.3386495,
3.0275358971340003
],
[
0,
0,
1.4930771028660001
],
[
2.3386495,
2.3386495,
6.013690102866
],
[
0,
0,
7.548148897134
],
[
0,
0,
4.520613
],
[
2.3386495,
2.3386495,
2.864019624502558e-16
],
[
0.898209790764,
0.898209790764,
3.146762544396
],
[
3.2368592907639995,
1.440439709236,
7.667375544396
],
[
3.7790892092359996,
3.779089209236,
5.894463455604001
],
[
3.3676506027009996,
1.3096483972989998,
4.520613
],
[
3.2368592907639995,
1.440439709236,
1.3738504556040003
],
[
0.898209790764,
0.898209790764,
5.894463455604001
],
[
3.7790892092359996,
3.779089209236,
3.1467625443960006
],
[
1.4404397092359997,
3.2368592907639995,
1.3738504556040003
],
[
1.3096483972989996,
3.3676506027009996,
4.520613
],
[
3.6482978972989994,
3.648297897299,
4.467876342263239e-16
],
[
1.4404397092359997,
3.2368592907639995,
7.667375544396
],
[
1.029001102701,
1.029001102701,
1.2601629067418765e-16
]
] |
[
[
4.677299,
0,
2.864019624502558e-16
],
[
-2.864019624502558e-16,
4.677299,
2.864019624502558e-16
],
[
0,
0,
9.041226
]
] |
[
3,
3,
3,
3,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.947815
| 1.5229
| 0
| 136
| 136
|
[
"Cr",
"F",
"Li"
] |
mp-27455
|
mp-27455
|
YCl3
|
# generated using pymatgen
data_YCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99301942
_cell_length_b 6.99301942
_cell_length_c 7.06619981
_cell_angle_alpha 80.23461154
_cell_angle_beta 80.23461154
_cell_angle_gamma 119.85276783
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCl3
_chemical_formula_sum 'Y2 Cl6'
_cell_volume 282.01137026
_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 0.16651300 0.83348700 0.00000000 1
Y Y1 1 0.83348700 0.16651300 0.00000000 1
Cl Cl2 1 0.94973800 0.57652700 0.77588500 1
Cl Cl3 1 0.42347300 0.05026200 0.22411500 1
Cl Cl4 1 0.80141800 0.80141800 0.22910300 1
Cl Cl5 1 0.19858200 0.19858200 0.77089700 1
Cl Cl6 1 0.57652700 0.94973800 0.77588500 1
Cl Cl7 1 0.05026200 0.42347300 0.22411500 1
|
# generated using pymatgen
data_YCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00857600
_cell_length_b 12.10327001
_cell_length_c 7.06619981
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.78401605
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCl3
_chemical_formula_sum 'Y4 Cl12'
_cell_volume 564.02274088
_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 0.50000000 0.33348700 0.00000000 1.0
Y Y1 1 0.50000000 0.66651300 0.00000000 1.0
Y Y2 1 0.00000000 0.83348700 0.00000000 1.0
Y Y3 1 0.00000000 0.16651300 0.00000000 1.0
Cl Cl4 1 0.23686750 0.81339450 0.77588500 1.0
Cl Cl5 1 0.76313250 0.81339450 0.22411500 1.0
Cl Cl6 1 0.19858200 0.00000000 0.22910300 1.0
Cl Cl7 1 0.80141800 0.00000000 0.77089700 1.0
Cl Cl8 1 0.23686750 0.18660550 0.77588500 1.0
Cl Cl9 1 0.76313250 0.18660550 0.22411500 1.0
Cl Cl10 1 0.73686750 0.31339450 0.77588500 1.0
Cl Cl11 1 0.26313250 0.31339450 0.22411500 1.0
Cl Cl12 1 0.69858200 0.50000000 0.22910300 1.0
Cl Cl13 1 0.30141800 0.50000000 0.77089700 1.0
Cl Cl14 1 0.73686750 0.68660550 0.77588500 1.0
Cl Cl15 1 0.26313250 0.68660550 0.22411500 1.0
|
[
[
5.122002757709299,
0.9642792980669095,
-1.1861153783412748
],
[
-1.9665625520747156,
4.826735806260733,
5.880084431658725
],
[
-1.2358124072560863,
2.4523385392749395,
4.920654070823346
],
[
0.42478533256219836,
5.499947103153926,
-0.22668501750589606
],
[
0.6266136269153271,
1.149991361447592,
1.147805246946896
],
[
2.528826578719256,
4.6410237428800505,
3.5461638063705547
],
[
2.730654873072385,
0.2910680011737168,
4.920654070823347
],
[
4.3912526128906695,
3.338676565052703,
-0.2266850175058955
]
] |
[
[
6.891694343030564,
0,
-1.1861153783412748
],
[
-3.7362541373959806,
5.791015104327642,
-1.1861153783412748
],
[
0,
0,
7.06619981
]
] |
[
39,
39,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.744039
| 4.9757
| 0
| 12
| 12
|
[
"Y",
"Cl"
] |
mp-976151
|
mp-976151
|
PrErMg2
|
# generated using pymatgen
data_PrErMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42697949
_cell_length_b 5.42697949
_cell_length_c 5.42697949
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrErMg2
_chemical_formula_sum 'Pr1 Er1 Mg2'
_cell_volume 113.02110353
_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
Er Er1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PrErMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67490800
_cell_length_b 7.67490800
_cell_length_c 7.67490800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrErMg2
_chemical_formula_sum 'Pr4 Er4 Mg8'
_cell_volume 452.08441367
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1.0
Er Er4 1 0.00000000 0.50000000 0.00000000 1.0
Er Er5 1 0.00000000 0.00000000 0.50000000 1.0
Er Er6 1 0.50000000 0.50000000 0.50000000 1.0
Er Er7 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.133268069438078,
2.2155550991749458,
5.42697949
],
[
4.6999021041571165,
3.3233326487624195,
8.140469235000001
],
[
1.5666340347190382,
1.1077775495874718,
2.713489744999999
]
] |
[
[
4.6999021041571165,
0,
2.7134897450000004
],
[
1.5666340347190386,
4.431110198349893,
2.713489745
],
[
0,
0,
5.42697949
]
] |
[
59,
68,
12,
12
] |
[
1,
1,
1
] | -0.091014
| 0
| 0.000207
| 225
| 225
|
[
"Pr",
"Er",
"Mg"
] |
mp-6492
|
mp-6492
|
Ba2YSbO6
|
# generated using pymatgen
data_Ba2YSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03186409
_cell_length_b 6.03186409
_cell_length_c 6.03186409
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YSbO6
_chemical_formula_sum 'Ba2 Y1 Sb1 O6'
_cell_volume 155.18139232
_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 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73656700 0.26343300 0.73656700 1
O O5 1 0.26343300 0.26343300 0.73656700 1
O O6 1 0.73656700 0.73656700 0.26343300 1
O O7 1 0.73656700 0.26343300 0.26343300 1
O O8 1 0.26343300 0.73656700 0.26343300 1
O O9 1 0.26343300 0.73656700 0.73656700 1
|
# generated using pymatgen
data_Ba2YSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53034400
_cell_length_b 8.53034400
_cell_length_c 8.53034400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YSbO6
_chemical_formula_sum 'Ba8 Y4 Sb4 O24'
_cell_volume 620.72556982
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Y Y8 1 0.00000000 0.00000000 0.00000000 1.0
Y Y9 1 0.00000000 0.50000000 0.50000000 1.0
Y Y10 1 0.50000000 0.00000000 0.50000000 1.0
Y Y11 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
O O16 1 0.00000000 0.50000000 0.23656700 1.0
O O17 1 0.76343300 0.50000000 0.00000000 1.0
O O18 1 0.73656700 0.00000000 0.00000000 1.0
O O19 1 0.00000000 0.26343300 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.76343300 1.0
O O21 1 0.00000000 0.73656700 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.73656700 1.0
O O23 1 0.76343300 0.00000000 0.50000000 1.0
O O24 1 0.73656700 0.50000000 0.50000000 1.0
O O25 1 0.00000000 0.76343300 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.26343300 1.0
O O27 1 0.00000000 0.23656700 0.50000000 1.0
O O28 1 0.50000000 0.50000000 0.73656700 1.0
O O29 1 0.26343300 0.50000000 0.50000000 1.0
O O30 1 0.23656700 0.00000000 0.50000000 1.0
O O31 1 0.50000000 0.26343300 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.26343300 1.0
O O33 1 0.50000000 0.73656700 0.50000000 1.0
O O34 1 0.50000000 0.00000000 0.23656700 1.0
O O35 1 0.26343300 0.00000000 0.00000000 1.0
O O36 1 0.23656700 0.50000000 0.00000000 1.0
O O37 1 0.50000000 0.76343300 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.76343300 1.0
O O39 1 0.50000000 0.23656700 0.00000000 1.0
|
[
[
1.7412491780383692,
1.2312491015264337,
3.0159320450000013
],
[
5.223747534115106,
3.6937473045792966,
9.047796135
],
[
0,
0,
0
],
[
3.4824983560767375,
2.462498203052865,
6.031864090000001
],
[
4.306342544678743,
1.297406578249651,
4.6049240978209705
],
[
1.8348099788727255,
1.297406578249651,
6.031864089999999
],
[
5.130186733280748,
3.6275898278560796,
6.031864090000001
],
[
2.658654167474731,
3.627589827856079,
4.6049240978209705
],
[
2.658654167474732,
3.627589827856079,
7.4588040821790305
],
[
4.306342544678743,
1.297406578249651,
7.4588040821790305
]
] |
[
[
5.223747534115106,
0,
3.0159320450000013
],
[
1.7412491780383683,
4.924996406105729,
3.0159320450000004
],
[
0,
0,
6.031864089999999
]
] |
[
56,
56,
39,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.0802
| 3.5454
| 0
| 225
| 225
|
[
"Ba",
"O",
"Sb",
"Y"
] |
mp-1101862
|
mp-1101862
|
NaBH4
|
# generated using pymatgen
data_NaBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32688400
_cell_length_b 4.32688400
_cell_length_c 5.88888900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBH4
_chemical_formula_sum 'Na2 B2 H8'
_cell_volume 110.25133907
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.50000000 0.50000000 0.00000000 1
B B3 1 0.00000000 0.00000000 0.50000000 1
H H4 1 0.27187800 0.53859200 0.87933100 1
H H5 1 0.77187800 0.96140800 0.62066900 1
H H6 1 0.72812200 0.46140800 0.87933100 1
H H7 1 0.22812200 0.03859200 0.62066900 1
H H8 1 0.53859200 0.72812200 0.12066900 1
H H9 1 0.96140800 0.22812200 0.37933100 1
H H10 1 0.46140800 0.27187800 0.12066900 1
H H11 1 0.03859200 0.77187800 0.37933100 1
|
# generated using pymatgen
data_NaBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32688400
_cell_length_b 4.32688400
_cell_length_c 5.88888900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBH4
_chemical_formula_sum 'Na2 B2 H8'
_cell_volume 110.25133907
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1.0
Na Na1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.50000000 0.50000000 0.00000000 1.0
B B3 1 0.00000000 0.00000000 0.50000000 1.0
H H4 1 0.27187800 0.53859200 0.87933100 1.0
H H5 1 0.77187800 0.96140800 0.62066900 1.0
H H6 1 0.72812200 0.46140800 0.87933100 1.0
H H7 1 0.22812200 0.03859200 0.62066900 1.0
H H8 1 0.53859200 0.72812200 0.12066900 1.0
H H9 1 0.96140800 0.22812200 0.37933100 1.0
H H10 1 0.46140800 0.27187800 0.12066900 1.0
H H11 1 0.03859200 0.77187800 0.37933100 1.0
|
[
[
2.163442,
2.163442,
2.9444445000000004
],
[
0,
0,
0
],
[
2.163442,
2.163442,
2.649452320440948e-16
],
[
0,
0,
2.9444445
],
[
1.1763845681519998,
2.330425107328,
5.178282653259
],
[
3.339826568151999,
4.159900892672,
3.6550508467410006
],
[
3.150499431848,
1.9964588926719997,
5.178282653259
],
[
0.9870574318479999,
0.166983107328,
3.655050846741
],
[
2.330425107328,
3.150499431848,
0.7106063467410003
],
[
4.159900892672,
0.9870574318479999,
2.233838153259
],
[
1.9964588926719997,
1.176384568152,
0.7106063467410002
],
[
0.1669831073279998,
3.3398265681519996,
2.233838153259
]
] |
[
[
4.326884,
0,
2.649452320440948e-16
],
[
-2.649452320440948e-16,
4.326884,
2.649452320440948e-16
],
[
0,
0,
5.888889
]
] |
[
11,
11,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.438777
| 6.6407
| 0.001387
| 114
| 114
|
[
"B",
"H",
"Na"
] |
mp-1189085
|
mp-1189085
|
Er5Tl3
|
# generated using pymatgen
data_Er5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98989500
_cell_length_b 7.98989500
_cell_length_c 9.12036229
_cell_angle_alpha 115.97793826
_cell_angle_beta 115.97793826
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Tl3
_chemical_formula_sum 'Er10 Tl6'
_cell_volume 457.06618513
_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
Er Er1 1 0.00000000 0.00000000 0.00000000 1
Er Er2 1 0.99176100 0.81145400 0.30321400 1
Er Er3 1 0.31145300 0.49176100 0.30321400 1
Er Er4 1 0.81145400 0.31145300 0.30321400 1
Er Er5 1 0.49176100 0.99176100 0.30321400 1
Er Er6 1 0.00823900 0.18854700 0.69678600 1
Er Er7 1 0.68854600 0.50823900 0.69678600 1
Er Er8 1 0.18854700 0.68854600 0.69678600 1
Er Er9 1 0.50823900 0.00823900 0.69678600 1
Tl Tl10 1 0.75000000 0.75000000 0.50000000 1
Tl Tl11 1 0.25000000 0.25000000 0.50000000 1
Tl Tl12 1 0.63615800 0.86384200 0.00000000 1
Tl Tl13 1 0.36384200 0.13615800 0.00000000 1
Tl Tl14 1 0.86384200 0.36384200 0.00000000 1
Tl Tl15 1 0.13615800 0.63615800 0.00000000 1
|
# generated using pymatgen
data_Er5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98989500
_cell_length_b 7.98989500
_cell_length_c 14.31947000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Tl3
_chemical_formula_sum 'Er20 Tl12'
_cell_volume 914.13237010
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.00000000 1.0
Er Er2 1 0.84015350 0.65984650 0.15160700 1.0
Er Er3 1 0.15984650 0.34015350 0.15160700 1.0
Er Er4 1 0.65984650 0.15984650 0.15160700 1.0
Er Er5 1 0.34015350 0.84015350 0.15160700 1.0
Er Er6 1 0.65984650 0.84015350 0.34839300 1.0
Er Er7 1 0.34015350 0.15984650 0.34839300 1.0
Er Er8 1 0.84015350 0.34015350 0.34839300 1.0
Er Er9 1 0.15984650 0.65984650 0.34839300 1.0
Er Er10 1 0.00000000 0.00000000 0.50000000 1.0
Er Er11 1 0.50000000 0.50000000 0.50000000 1.0
Er Er12 1 0.34015350 0.15984650 0.65160700 1.0
Er Er13 1 0.65984650 0.84015350 0.65160700 1.0
Er Er14 1 0.15984650 0.65984650 0.65160700 1.0
Er Er15 1 0.84015350 0.34015350 0.65160700 1.0
Er Er16 1 0.15984650 0.34015350 0.84839300 1.0
Er Er17 1 0.84015350 0.65984650 0.84839300 1.0
Er Er18 1 0.34015350 0.84015350 0.84839300 1.0
Er Er19 1 0.65984650 0.15984650 0.84839300 1.0
Tl Tl20 1 0.50000000 0.50000000 0.25000000 1.0
Tl Tl21 1 0.00000000 0.00000000 0.25000000 1.0
Tl Tl22 1 0.63615800 0.86384200 0.00000000 1.0
Tl Tl23 1 0.36384200 0.13615800 0.00000000 1.0
Tl Tl24 1 0.86384200 0.36384200 0.00000000 1.0
Tl Tl25 1 0.13615800 0.63615800 0.00000000 1.0
Tl Tl26 1 0.00000000 0.00000000 0.75000000 1.0
Tl Tl27 1 0.50000000 0.50000000 0.75000000 1.0
Tl Tl28 1 0.13615800 0.36384200 0.50000000 1.0
Tl Tl29 1 0.86384200 0.63615800 0.50000000 1.0
Tl Tl30 1 0.36384200 0.86384200 0.50000000 1.0
Tl Tl31 1 0.63615800 0.13615800 0.50000000 1.0
|
[
[
2.7386657418395375,
3.488624497122185,
5.620588432178213
],
[
0,
0,
0
],
[
1.8408876513075765,
6.919763439780792,
-2.426566780522831
],
[
5.297240238245934,
2.1730851310043917,
-1.1644961114174637
],
[
5.739678815069003,
5.661716605375572,
-3.5454239231363944
],
[
1.3984545518159908,
3.4311389426586056,
-0.045645968352495424
],
[
3.6364366497536675,
0.05748555446357934,
4.547384415743779
],
[
0.18009295071948941,
4.8041568859909844,
3.2853137466375344
],
[
-0.2623418540584446,
1.3155393661177932,
5.666231059034013
],
[
4.078876931863085,
3.546110051585764,
2.1664601037987072
],
[
4.107998612759307,
5.232936745683277,
-0.6894800806428929
],
[
1.3693328709197687,
1.7443122485610925,
2.8102942160891065
],
[
-0.10686067366532181,
4.43863276568051,
6.417431262610442
],
[
5.584192157344397,
2.5386162285638605,
-4.296617127164231
],
[
3.096181825218203,
6.027240725686046,
-5.249661345165168
],
[
2.3811496584608722,
0.950008268558325,
7.370475480611382
]
] |
[
[
7.18261783131927,
0,
-3.4997747356422035
],
[
-1.705286347640195,
6.977248994244372,
-3.4997738578217965
],
[
0,
0,
9.120362728910212
]
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
81,
81,
81,
81,
81,
81
] |
[
1,
1,
1
] | -0.272886
| 0
| 0.019429
| 140
| 140
|
[
"Er",
"Tl"
] |
mp-862752
|
mp-862752
|
SmBiPd2
|
# generated using pymatgen
data_SmBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96692451
_cell_length_b 4.96692451
_cell_length_c 4.96692451
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmBiPd2
_chemical_formula_sum 'Sm1 Bi1 Pd2'
_cell_volume 86.64583262
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_SmBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02429201
_cell_length_b 7.02429201
_cell_length_c 7.02429201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmBiPd2
_chemical_formula_sum 'Sm4 Bi4 Pd8'
_cell_volume 346.58333125
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi4 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.8676552028930495,
2.02773844007056,
4.966924509999999
],
[
1.4338276014465243,
1.0138692200352788,
2.483462254999999
],
[
4.3014828043395745,
3.04160766010584,
7.450386764999999
]
] |
[
[
4.301482804339575,
0,
2.4834622549999996
],
[
1.433827601446524,
4.0554768801411205,
2.483462255
],
[
0,
0,
4.966924509999999
]
] |
[
62,
83,
46,
46
] |
[
1,
1,
1
] | -0.725418
| 0
| 0.07994
| 225
| 225
|
[
"Sm",
"Bi",
"Pd"
] |
mp-978678
|
mp-978678
|
Sm(BOs)2
|
# generated using pymatgen
data_Sm(BOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73172089
_cell_length_b 5.98849470
_cell_length_c 5.62884972
_cell_angle_alpha 70.74702460
_cell_angle_beta 57.12324486
_cell_angle_gamma 52.12973054
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(BOs)2
_chemical_formula_sum 'Sm2 B4 Os4'
_cell_volume 150.43630561
_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 0.00000000 1
Sm Sm1 1 0.25000000 0.25000000 0.25000000 1
B B2 1 0.68782400 0.31217600 0.68782400 1
B B3 1 0.31217600 0.68782400 0.31217600 1
B B4 1 0.93782400 0.56217600 0.93782400 1
B B5 1 0.56217600 0.93782400 0.56217600 1
Os Os6 1 0.61259800 0.61259800 0.88740200 1
Os Os7 1 0.63740200 0.63740200 0.36259800 1
Os Os8 1 0.36259800 0.36259800 0.63740200 1
Os Os9 1 0.88740200 0.88740200 0.61259800 1
|
# generated using pymatgen
data_Sm(BOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66782600
_cell_length_b 9.07060600
_cell_length_c 9.94929000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(BOs)2
_chemical_formula_sum 'Sm8 B16 Os16'
_cell_volume 601.74522199
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.25000000 0.25000000 0.25000000 1.0
Sm Sm2 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm3 1 0.25000000 0.75000000 0.75000000 1.0
Sm Sm4 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm5 1 0.75000000 0.25000000 0.75000000 1.0
Sm Sm6 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm7 1 0.75000000 0.75000000 0.25000000 1.0
B B8 1 0.50000000 0.18782400 0.00000000 1.0
B B9 1 0.50000000 0.81217600 0.00000000 1.0
B B10 1 0.25000000 0.93782400 0.25000000 1.0
B B11 1 0.25000000 0.56217600 0.25000000 1.0
B B12 1 0.50000000 0.68782400 0.50000000 1.0
B B13 1 0.50000000 0.31217600 0.50000000 1.0
B B14 1 0.25000000 0.43782400 0.75000000 1.0
B B15 1 0.25000000 0.06217600 0.75000000 1.0
B B16 1 0.00000000 0.18782400 0.50000000 1.0
B B17 1 0.00000000 0.81217600 0.50000000 1.0
B B18 1 0.75000000 0.93782400 0.75000000 1.0
B B19 1 0.75000000 0.56217600 0.75000000 1.0
B B20 1 0.00000000 0.68782400 0.00000000 1.0
B B21 1 0.00000000 0.31217600 0.00000000 1.0
B B22 1 0.75000000 0.43782400 0.25000000 1.0
B B23 1 0.75000000 0.06217600 0.25000000 1.0
Os Os24 1 0.25000000 0.75000000 0.38740200 1.0
Os Os25 1 0.00000000 0.00000000 0.36259800 1.0
Os Os26 1 0.50000000 0.00000000 0.13740200 1.0
Os Os27 1 0.25000000 0.75000000 0.11259800 1.0
Os Os28 1 0.25000000 0.25000000 0.88740200 1.0
Os Os29 1 0.00000000 0.50000000 0.86259800 1.0
Os Os30 1 0.50000000 0.50000000 0.63740200 1.0
Os Os31 1 0.25000000 0.25000000 0.61259800 1.0
Os Os32 1 0.75000000 0.75000000 0.88740200 1.0
Os Os33 1 0.50000000 0.00000000 0.86259800 1.0
Os Os34 1 0.00000000 0.00000000 0.63740200 1.0
Os Os35 1 0.75000000 0.75000000 0.61259800 1.0
Os Os36 1 0.75000000 0.25000000 0.38740200 1.0
Os Os37 1 0.50000000 0.50000000 0.36259800 1.0
Os Os38 1 0.00000000 0.50000000 0.13740200 1.0
Os Os39 1 0.75000000 0.25000000 0.11259800 1.0
|
[
[
0,
0,
0
],
[
-0.4919894686369878,
3.545451337112898,
1.1381922897632488
],
[
2.897368581585648,
1.4757397554860736,
4.132439638668648
],
[
-0.010661980580959955,
3.251528693997789,
4.132439639607803
],
[
4.832711350724979,
0.29392264311510874,
1.1381922880436244
],
[
1.9246807885583725,
2.0697115816268226,
1.13819228898278
],
[
2.98205680925043,
0.532280972874984,
0.002581345919460602
],
[
1.8399925608935896,
3.0131703642379133,
-0.7204441182680348
],
[
1.046714040111098,
1.71409808524595,
2.9968286965444846
],
[
3.7753353300329224,
1.8313532518669475,
2.273803231106943
]
] |
[
[
5.314038838781008,
0,
-1.8560550621118224
],
[
-2.42733223777632,
4.727268449483864,
-1.8560550596117282
],
[
0,
0,
5.988494700000001
]
] |
[
62,
62,
5,
5,
5,
5,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.451513
| 0
| 0
| 70
| 70
|
[
"B",
"Os",
"Sm"
] |
mp-1003317
|
mp-1003317
|
Mn3HO6
|
# generated using pymatgen
data_Mn3HO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24224719
_cell_length_b 7.24224719
_cell_length_c 4.62560901
_cell_angle_alpha 87.95826959
_cell_angle_beta 87.95826959
_cell_angle_gamma 23.88448465
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3HO6
_chemical_formula_sum 'Mn3 H1 O6'
_cell_volume 98.16774122
_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 0.00167800 0.00167800 0.99440800 1
Mn Mn1 1 0.65488000 0.65488000 0.47593200 1
Mn Mn2 1 0.34761100 0.34761100 0.51867000 1
H H3 1 0.76858800 0.76858800 0.94239800 1
O O4 1 0.43800900 0.43800900 0.81300500 1
O O5 1 0.56482400 0.56482400 0.17995100 1
O O6 1 0.89927500 0.89927500 0.30508100 1
O O7 1 0.10047100 0.10047100 0.68278900 1
O O8 1 0.77433800 0.77433800 0.72910200 1
O O9 1 0.23054900 0.23054900 0.29482600 1
|
# generated using pymatgen
data_Mn3HO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.17100200
_cell_length_b 2.99721200
_cell_length_c 4.62560901
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.08691755
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3HO6
_chemical_formula_sum 'Mn6 H2 O12'
_cell_volume 196.33548256
_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 0.99832200 0.00000000 0.99440800 1.0
Mn Mn1 1 0.84512000 0.50000000 0.47593200 1.0
Mn Mn2 1 0.65238900 0.00000000 0.51867000 1.0
Mn Mn3 1 0.49832200 0.50000000 0.99440800 1.0
Mn Mn4 1 0.34512000 0.00000000 0.47593200 1.0
Mn Mn5 1 0.15238900 0.50000000 0.51867000 1.0
H H6 1 0.73141200 0.50000000 0.94239800 1.0
H H7 1 0.23141200 0.00000000 0.94239800 1.0
O O8 1 0.56199100 0.00000000 0.81300500 1.0
O O9 1 0.93517600 0.50000000 0.17995100 1.0
O O10 1 0.60072500 0.50000000 0.30508100 1.0
O O11 1 0.89952900 0.00000000 0.68278900 1.0
O O12 1 0.72566200 0.50000000 0.72910200 1.0
O O13 1 0.76945100 0.00000000 0.29482600 1.0
O O14 1 0.06199100 0.50000000 0.81300500 1.0
O O15 1 0.43517600 0.00000000 0.17995100 1.0
O O16 1 0.10072500 0.00000000 0.30508100 1.0
O O17 1 0.39952900 0.50000000 0.68278900 1.0
O O18 1 0.22566200 0.00000000 0.72910200 1.0
O O19 1 0.26945100 0.50000000 0.29482600 1.0
|
[
[
2.892761488443515,
4.596691754540867,
6.434906392461176
],
[
0.9954212295625057,
2.2000151850368703,
4.7064125716407395
],
[
1.8949495025557606,
2.3975733424587404,
1.717190178411861
],
[
0.6457315941660995,
4.356273396931444,
3.0530585469074665
],
[
1.6196124581841846,
3.7581489488223117,
0.4153797602853333
],
[
1.2698127847633613,
0.8318308761809876,
6.003752659029611
],
[
0.28472647934500867,
1.4102494319907746,
1.3462042420547058
],
[
2.6139281790402262,
3.156220149467023,
5.116565419017606
],
[
0.6363051358092273,
3.3703038909776017,
3.0084896741536373
],
[
2.2460175353647673,
1.3628452739964536,
3.377061350578519
]
] |
[
[
2.9323424156124376,
0,
-0.6201997484104197
],
[
-0.0348553678123317,
4.622541003834308,
-0.16479831491359326
],
[
0,
0,
7.24224719
]
] |
[
25,
25,
25,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.75553
| 0
| 0.023693
| 8
| 8
|
[
"Mn",
"H",
"O"
] |
mp-638731
|
mp-638731
|
LaCO3F
|
# generated using pymatgen
data_LaCO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29338279
_cell_length_b 7.29338279
_cell_length_c 4.97384200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000714
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCO3F
_chemical_formula_sum 'La3 C3 O9 F3'
_cell_volume 229.12928568
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.67179600 0.67179600 0.00000000 1
La La1 1 0.32820400 0.00000000 0.00000000 1
La La2 1 0.00000000 0.32820400 0.00000000 1
C C3 1 0.59974600 0.00000000 0.50000000 1
C C4 1 0.00000000 0.59974600 0.50000000 1
C C5 1 0.40025400 0.40025400 0.50000000 1
O O6 1 0.00000000 0.68384900 0.27141600 1
O O7 1 0.31615100 0.31615100 0.72858400 1
O O8 1 0.68384900 0.00000000 0.27141600 1
O O9 1 0.42043000 0.00000000 0.50000000 1
O O10 1 0.00000000 0.68384900 0.72858400 1
O O11 1 0.68384900 0.00000000 0.72858400 1
O O12 1 0.31615100 0.31615100 0.27141600 1
O O13 1 0.57957000 0.57957000 0.50000000 1
O O14 1 0.00000000 0.42043000 0.50000000 1
F F15 1 0.00000000 0.00000000 0.00000000 1
F F16 1 0.66666700 0.33333300 0.00000000 1
F F17 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_LaCO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29338279
_cell_length_b 7.29338279
_cell_length_c 4.97384200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCO3F
_chemical_formula_sum 'La3 C3 O9 F3'
_cell_volume 229.12930237
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.67179600 0.67179600 0.00000000 1.0
La La1 1 0.32820400 0.00000000 0.00000000 1.0
La La2 1 0.00000000 0.32820400 0.00000000 1.0
C C3 1 0.59974600 0.00000000 0.50000000 1.0
C C4 1 0.00000000 0.59974600 0.50000000 1.0
C C5 1 0.40025400 0.40025400 0.50000000 1.0
O O6 1 0.00000000 0.68384900 0.27141600 1.0
O O7 1 0.31615100 0.31615100 0.72858400 1.0
O O8 1 0.68384900 0.00000000 0.27141600 1.0
O O9 1 0.42043000 0.00000000 0.50000000 1.0
O O10 1 0.00000000 0.68384900 0.72858400 1.0
O O11 1 0.68384900 0.00000000 0.72858400 1.0
O O12 1 0.31615100 0.31615100 0.27141600 1.0
O O13 1 0.57957000 0.57957000 0.50000000 1.0
O O14 1 0.00000000 0.42043000 0.50000000 1.0
F F15 1 0.00000000 0.00000000 0.00000000 1.0
F F16 1 0.66666667 0.33333333 0.00000000 1.0
F F17 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
7.936699228668587e-16,
2.073019933243732,
6.096524345727936
],
[
1.6245514360040226e-15,
4.243234387982494,
2.4498332211724936
],
[
4.973842,
7.933944534170743e-17,
2.39371740520916
],
[
2.4869210000000006,
2.5281060570880816,
1.4596031326580914
],
[
2.4869209999999997,
1.5063380939623875e-16,
4.37417715477134
],
[
2.4869210000000015,
3.7881482641381448,
5.106294684680158
],
[
3.623861699728,
4.5944146790914046e-17,
4.987572527558711
],
[
1.349980300272001,
4.319364201316233,
4.79959706448475
],
[
3.623861699728001,
1.9968901199099918,
1.1529053800661284
],
[
2.4869210000000015,
3.660711516953084,
2.113513387985255
],
[
1.3499803002719994,
4.5944146790914046e-17,
4.987572527558711
],
[
1.3499803002720001,
1.9968901199099918,
1.1529053800661284
],
[
3.623861699728002,
4.319364201316233,
4.799597064484751
],
[
2.486921000000001,
2.6555428042731424,
5.760204657724635
],
[
2.486921,
1.2279495476717023e-16,
3.066356926399701
],
[
0,
0,
0
],
[
4.973842000000001,
2.105418107075409,
3.646691657369864
],
[
4.973842000000002,
4.210836214150818,
5.247397260545021e-7
]
] |
[
[
4.973842,
0,
3.0455998423823347e-16
],
[
2.4182213588708815e-15,
6.316254321226227,
-3.6466906078904104
],
[
0,
0,
7.29338279
]
] |
[
57,
57,
57,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9
] |
[
1,
1,
1
] | -3.133283
| 3.9263
| 0
| 189
| 189
|
[
"C",
"F",
"La",
"O"
] |
mp-989527
|
mp-989527
|
Cs2NaNF6
|
# generated using pymatgen
data_Cs2NaNF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15349918
_cell_length_b 6.15349918
_cell_length_c 6.15349918
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaNF6
_chemical_formula_sum 'Cs2 Na1 N1 F6'
_cell_volume 164.75987124
_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 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
N N3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.21475600 0.78524400 0.78524400 1
F F5 1 0.21475600 0.78524400 0.21475600 1
F F6 1 0.78524400 0.21475600 0.78524400 1
F F7 1 0.78524400 0.78524400 0.21475600 1
F F8 1 0.21475600 0.21475600 0.78524400 1
F F9 1 0.78524400 0.21475600 0.21475600 1
|
# generated using pymatgen
data_Cs2NaNF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70236200
_cell_length_b 8.70236200
_cell_length_c 8.70236200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaNF6
_chemical_formula_sum 'Cs8 Na4 N4 F24'
_cell_volume 659.03948415
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 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
N N12 1 0.00000000 0.00000000 0.00000000 1.0
N N13 1 0.00000000 0.50000000 0.50000000 1.0
N N14 1 0.50000000 0.00000000 0.50000000 1.0
N N15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.78524400 0.00000000 1.0
F F17 1 0.00000000 0.50000000 0.71475600 1.0
F F18 1 0.00000000 0.50000000 0.28524400 1.0
F F19 1 0.78524400 0.00000000 0.00000000 1.0
F F20 1 0.71475600 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.21475600 0.00000000 1.0
F F22 1 0.00000000 0.28524400 0.50000000 1.0
F F23 1 0.00000000 0.00000000 0.21475600 1.0
F F24 1 0.00000000 0.00000000 0.78524400 1.0
F F25 1 0.78524400 0.50000000 0.50000000 1.0
F F26 1 0.71475600 0.00000000 0.50000000 1.0
F F27 1 0.00000000 0.71475600 0.50000000 1.0
F F28 1 0.50000000 0.78524400 0.50000000 1.0
F F29 1 0.50000000 0.50000000 0.21475600 1.0
F F30 1 0.50000000 0.50000000 0.78524400 1.0
F F31 1 0.28524400 0.00000000 0.50000000 1.0
F F32 1 0.21475600 0.50000000 0.50000000 1.0
F F33 1 0.50000000 0.21475600 0.50000000 1.0
F F34 1 0.50000000 0.28524400 0.00000000 1.0
F F35 1 0.50000000 0.00000000 0.71475600 1.0
F F36 1 0.50000000 0.00000000 0.28524400 1.0
F F37 1 0.28524400 0.50000000 0.00000000 1.0
F F38 1 0.21475600 0.00000000 0.00000000 1.0
F F39 1 0.50000000 0.71475600 0.00000000 1.0
|
[
[
5.329086612046712,
3.7682332809086745,
9.230248769999998
],
[
1.7763622040155727,
1.2560777603028908,
3.076749590000001
],
[
3.552724408031142,
2.5121555206057824,
6.153499179999999
],
[
0,
0,
0
],
[
4.566117729075578,
1.0790009419664308,
7.908747900099919
],
[
2.5393310869867065,
3.945310099245135,
7.908747900099919
],
[
4.566117729075578,
1.0790009419664301,
4.398250459900081
],
[
5.579511050120012,
3.9453100992451344,
6.15349918
],
[
1.525937765942272,
1.0790009419664301,
6.153499179999999
],
[
2.5393310869867065,
3.9453100992451344,
4.39825045990008
]
] |
[
[
5.329086612046712,
0,
3.076749589999999
],
[
1.7763622040155695,
5.024311041211566,
3.0767495899999986
],
[
0,
0,
6.153499179999999
]
] |
[
55,
55,
11,
7,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.803961
| 2.8339
| 0.070405
| 225
| 225
|
[
"Cs",
"Na",
"N",
"F"
] |
mp-1217288
|
mp-1217288
|
Ti10FeSb5
|
# generated using pymatgen
data_Ti10FeSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22171100
_cell_length_b 7.87177453
_cell_length_c 7.87177453
_cell_angle_alpha 96.31571751
_cell_angle_beta 109.37035070
_cell_angle_gamma 70.62964930
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti10FeSb5
_chemical_formula_sum 'Ti10 Fe1 Sb5'
_cell_volume 287.96833047
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.43610400 0.85826300 0.70870300 1
Ti Ti1 1 0.58566400 0.14173700 0.29129700 1
Ti Ti2 1 0.91433600 0.29129700 0.14173700 1
Ti Ti3 1 0.06389600 0.70870300 0.85826300 1
Ti Ti4 1 0.72740100 0.70870300 0.14173700 1
Ti Ti5 1 0.29436600 0.29129700 0.85826300 1
Ti Ti6 1 0.77259900 0.14173700 0.70870300 1
Ti Ti7 1 0.20563400 0.85826300 0.29129700 1
Ti Ti8 1 0.25000000 0.50000000 0.50000000 1
Ti Ti9 1 0.75000000 0.50000000 0.50000000 1
Fe Fe10 1 0.75000000 0.00000000 0.00000000 1
Sb Sb11 1 0.33613000 0.50000000 0.17225900 1
Sb Sb12 1 0.66387000 0.50000000 0.82774100 1
Sb Sb13 1 0.83613000 0.82774100 0.50000000 1
Sb Sb14 1 0.16387000 0.17225900 0.50000000 1
Sb Sb15 1 0.25000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti10FeSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50221600
_cell_length_b 10.50221600
_cell_length_c 5.22171100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti10FeSb5
_chemical_formula_sum 'Ti20 Fe2 Sb10'
_cell_volume 575.93666061
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.78348300 0.07478000 0.26088400 1.0
Ti Ti1 1 0.21651700 0.92522000 0.26088400 1.0
Ti Ti2 1 0.21651700 0.07478000 0.73911600 1.0
Ti Ti3 1 0.78348300 0.92522000 0.73911600 1.0
Ti Ti4 1 0.42522000 0.28348300 0.76088400 1.0
Ti Ti5 1 0.57478000 0.71651700 0.76088400 1.0
Ti Ti6 1 0.42522000 0.71651700 0.23911600 1.0
Ti Ti7 1 0.57478000 0.28348300 0.23911600 1.0
Ti Ti8 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti9 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti10 1 0.28348300 0.57478000 0.76088400 1.0
Ti Ti11 1 0.71651700 0.42522000 0.76088400 1.0
Ti Ti12 1 0.71651700 0.57478000 0.23911600 1.0
Ti Ti13 1 0.28348300 0.42522000 0.23911600 1.0
Ti Ti14 1 0.92522000 0.78348300 0.26088400 1.0
Ti Ti15 1 0.07478000 0.21651700 0.26088400 1.0
Ti Ti16 1 0.92522000 0.21651700 0.73911600 1.0
Ti Ti17 1 0.07478000 0.78348300 0.73911600 1.0
Ti Ti18 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti19 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe20 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe21 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb22 1 0.33612950 0.16387050 0.25000000 1.0
Sb Sb23 1 0.66387050 0.83612950 0.25000000 1.0
Sb Sb24 1 0.66387050 0.16387050 0.75000000 1.0
Sb Sb25 1 0.33612950 0.83612950 0.75000000 1.0
Sb Sb26 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb27 1 0.83612950 0.66387050 0.75000000 1.0
Sb Sb28 1 0.16387050 0.33612950 0.75000000 1.0
Sb Sb29 1 0.16387050 0.66387050 0.25000000 1.0
Sb Sb30 1 0.83612950 0.33612950 0.25000000 1.0
Sb Sb31 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
5.6972322774015645,
6.373622519302065,
7.581750220321406
],
[
1.7991985094357252,
1.0525656296709947,
2.925576140685454
],
[
4.5234089909627055,
2.1632263292314056,
2.706035555515663
],
[
2.7585576782779055,
5.262961819741655,
7.725890759446557
],
[
4.630640852533313,
5.262961819741655,
2.7437355093598654
],
[
2.8657850081711764,
2.1632263292314056,
7.763589119745901
],
[
0.6638677568028677,
1.0525656296709947,
5.812149221677977
],
[
6.618103838570545,
6.373622519302065,
4.619778825185336
],
[
4.926132564110657,
3.7130940744865297,
5.667788442585621
],
[
2.4630661639282945,
3.7130940744865297,
4.801837895398919
],
[
3.694599600273544,
0,
1.298925820780052
],
[
2.0387832719656807,
3.7130940744865297,
2.0727676209431594
],
[
5.350415456073271,
3.7130940744865297,
8.39685871704138
],
[
3.694601672225587,
6.14696040461911,
5.234813980625186
],
[
3.6945970558133645,
1.2792277443539504,
5.234812357359355
],
[
1.2315332000911814,
0,
0.4329752735933506
]
] |
[
[
4.926132800364726,
0,
1.7319010943734023
],
[
2.4630659276742253,
7.42618814897306,
0.8659503814532957
],
[
0,
0,
7.871774862157842
]
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
26,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.532531
| 0
| 0.001237
| 97
| 97
|
[
"Fe",
"Sb",
"Ti"
] |
mp-1219330
|
mp-1219330
|
SiNi3Mo2
|
# generated using pymatgen
data_SiNi3Mo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71777546
_cell_length_b 4.71777546
_cell_length_c 7.57047000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.20596084
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiNi3Mo2
_chemical_formula_sum 'Si2 Ni6 Mo4'
_cell_volume 147.07796053
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.17091100 0.33585600 0.00000000 1
Si Si1 1 0.66414400 0.82908900 0.00000000 1
Ni Ni2 1 0.18180500 0.81819500 0.00000000 1
Ni Ni3 1 0.83089000 0.66119200 0.50000000 1
Ni Ni4 1 0.33880800 0.16911000 0.50000000 1
Ni Ni5 1 0.83039400 0.16960600 0.50000000 1
Ni Ni6 1 0.99333700 0.00666300 0.24100700 1
Ni Ni7 1 0.99333700 0.00666300 0.75899300 1
Mo Mo8 1 0.33507300 0.66492700 0.68289700 1
Mo Mo9 1 0.66305300 0.33694700 0.81091500 1
Mo Mo10 1 0.66305300 0.33694700 0.18908500 1
Mo Mo11 1 0.33507300 0.66492700 0.31710300 1
|
# generated using pymatgen
data_SiNi3Mo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77428400
_cell_length_b 8.13854001
_cell_length_c 7.57047000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiNi3Mo2
_chemical_formula_sum 'Si4 Ni12 Mo8'
_cell_volume 294.15592146
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.25338350 0.91752750 0.00000000 1.0
Si Si1 1 0.74661650 0.91752750 0.00000000 1.0
Si Si2 1 0.75338350 0.41752750 0.00000000 1.0
Si Si3 1 0.24661650 0.41752750 0.00000000 1.0
Ni Ni4 1 0.50000000 0.68180500 0.00000000 1.0
Ni Ni5 1 0.74604100 0.08484900 0.50000000 1.0
Ni Ni6 1 0.25395900 0.08484900 0.50000000 1.0
Ni Ni7 1 0.50000000 0.33039400 0.50000000 1.0
Ni Ni8 1 0.50000000 0.49333700 0.75899300 1.0
Ni Ni9 1 0.50000000 0.49333700 0.24100700 1.0
Ni Ni10 1 0.00000000 0.18180500 0.00000000 1.0
Ni Ni11 1 0.24604100 0.58484900 0.50000000 1.0
Ni Ni12 1 0.75395900 0.58484900 0.50000000 1.0
Ni Ni13 1 0.00000000 0.83039400 0.50000000 1.0
Ni Ni14 1 0.00000000 0.99333700 0.75899300 1.0
Ni Ni15 1 0.00000000 0.99333700 0.24100700 1.0
Mo Mo16 1 0.50000000 0.83507300 0.31710300 1.0
Mo Mo17 1 0.50000000 0.16305300 0.18908500 1.0
Mo Mo18 1 0.50000000 0.16305300 0.81091500 1.0
Mo Mo19 1 0.50000000 0.83507300 0.68289700 1.0
Mo Mo20 1 0.00000000 0.33507300 0.31710300 1.0
Mo Mo21 1 0.00000000 0.66305300 0.18908500 1.0
Mo Mo22 1 0.00000000 0.66305300 0.81091500 1.0
Mo Mo23 1 0.00000000 0.33507300 0.68289700 1.0
|
[
[
1.1910491060800568,
0.7038133577090656,
7.57047
],
[
2.3825691779760465,
2.734952218653742,
4.313657923385837e-16
],
[
3.441537771610876,
0.7486749682483671,
7.57047
],
[
1.206612742531853,
3.421614061042798,
3.7852350000000006
],
[
0.017873181272322586,
1.3952150306223303,
3.785235
],
[
-1.1114378125293496,
3.419571527645745,
3.7852350000000006
],
[
-2.2552677273237127,
4.090572574653769,
5.7459337367100005
],
[
-2.2552677273237127,
4.090572574653769,
1.824536263290001
],
[
2.3656245787722616,
1.379834259981217,
2.4006187484100012
],
[
0.0632652540129589,
2.7304594687824024,
1.4314623199500007
],
[
0.0632652540129589,
2.7304594687824024,
6.139007680050001
],
[
2.3656245787722616,
1.379834259981217,
5.169851251590001
]
] |
[
[
4.71777546,
0,
2.888804308092466e-16
],
[
-2.3020407628163375,
4.118010881154904,
2.888804308092466e-16
],
[
0,
0,
7.57047
]
] |
[
14,
14,
28,
28,
28,
28,
28,
28,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.264657
| 0
| 0.070162
| 38
| 38
|
[
"Mo",
"Ni",
"Si"
] |
mp-1226496
|
mp-1226496
|
CrFeRhS4
|
# generated using pymatgen
data_CrFeRhS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01613647
_cell_length_b 7.01613647
_cell_length_c 7.01613647
_cell_angle_alpha 120.38537773
_cell_angle_beta 119.34187297
_cell_angle_gamma 90.23873639
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFeRhS4
_chemical_formula_sum 'Cr2 Fe2 Rh2 S8'
_cell_volume 244.69466648
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.50000000 0.00000000 1
Cr Cr1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.37469800 0.12469800 0.25000000 1
Fe Fe3 1 0.62530200 0.87530200 0.75000000 1
Rh Rh4 1 0.50000000 0.50000000 0.00000000 1
Rh Rh5 1 0.00000000 0.50000000 0.50000000 1
S S6 1 0.75674800 0.73880300 0.48205500 1
S S7 1 0.75674800 0.27469300 0.01794500 1
S S8 1 0.22805100 0.74332400 0.48472800 1
S S9 1 0.75859600 0.74332400 0.01527200 1
S S10 1 0.24325200 0.26119700 0.51794500 1
S S11 1 0.24325200 0.72530700 0.98205500 1
S S12 1 0.77194900 0.25667600 0.51527200 1
S S13 1 0.24140400 0.25667600 0.98472800 1
|
# generated using pymatgen
data_CrFeRhS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97522800
_cell_length_b 7.08581400
_cell_length_c 9.90162200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFeRhS4
_chemical_formula_sum 'Cr4 Fe4 Rh4 S16'
_cell_volume 489.38933272
_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 0.25000000 0.25000000 0.25000000 1.0
Cr Cr1 1 0.75000000 0.25000000 0.25000000 1.0
Cr Cr2 1 0.75000000 0.75000000 0.75000000 1.0
Cr Cr3 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe4 1 0.00000000 0.25000000 0.87530200 1.0
Fe Fe5 1 0.00000000 0.75000000 0.12469800 1.0
Fe Fe6 1 0.50000000 0.75000000 0.37530200 1.0
Fe Fe7 1 0.50000000 0.25000000 0.62469800 1.0
Rh Rh8 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh10 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh11 1 0.00000000 0.50000000 0.50000000 1.0
S S12 1 0.26794500 0.75000000 0.99325200 1.0
S S13 1 0.73205500 0.75000000 0.99325200 1.0
S S14 1 0.00000000 0.48472750 0.25667650 1.0
S S15 1 0.50000000 0.51527250 0.75667650 1.0
S S16 1 0.73205500 0.25000000 0.00674800 1.0
S S17 1 0.26794500 0.25000000 0.00674800 1.0
S S18 1 0.00000000 0.51527250 0.74332350 1.0
S S19 1 0.50000000 0.48472750 0.24332350 1.0
S S20 1 0.76794500 0.25000000 0.49325200 1.0
S S21 1 0.23205500 0.25000000 0.49325200 1.0
S S22 1 0.50000000 0.98472750 0.75667650 1.0
S S23 1 0.00000000 0.01527250 0.25667650 1.0
S S24 1 0.23205500 0.75000000 0.50674800 1.0
S S25 1 0.76794500 0.75000000 0.50674800 1.0
S S26 1 0.50000000 0.01527250 0.24332350 1.0
S S27 1 0.00000000 0.98472750 0.74332350 1.0
|
[
[
1.024899420104595,
2.88116053767319,
1.7190223605991912
],
[
4.051109170077838,
2.88116053767319,
3.4526618731708516
],
[
1.0115685010802185,
0.7220303553830519,
5.250360806357392
],
[
7.090649839075457,
5.040290719963328,
8.671099409761267
],
[
4.051109170077838,
2.88116053767319,
6.96073010805933
],
[
3.026209749973243,
4.751774032218988e-16,
1.733639512571661
],
[
3.1860743572819605,
4.282856663893348,
5.214460120920019
],
[
5.995062771402124,
4.282856663893346,
6.823658989279286
],
[
6.018631679285176,
4.272207894546107,
10.542387886989825
],
[
5.056347367375432,
1.5670516917982964,
5.206004508276128
],
[
4.916143982873715,
1.4794644114530324,
8.70700009519864
],
[
2.107155568753551,
1.4794644114530329,
7.097801226839374
],
[
2.0835866608705005,
1.490113180800272,
3.379072329128833
],
[
3.0458709727802447,
4.195269383548083,
8.71545570784253
]
] |
[
[
6.052419499946486,
0,
3.467279025143321
],
[
2.0497988402091893,
5.76232107534638,
3.438044721198382
],
[
0,
0,
7.016136469776956
]
] |
[
24,
24,
26,
26,
45,
45,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.773289
| 0
| 0.076055
| 74
| 74
|
[
"Cr",
"Fe",
"Rh",
"S"
] |
mp-1183635
|
mp-1183635
|
Cd3Pd
|
# generated using pymatgen
data_Cd3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37444882
_cell_length_b 5.37444882
_cell_length_c 5.37444882
_cell_angle_alpha 134.53325118
_cell_angle_beta 134.53325118
_cell_angle_gamma 66.25629324
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd3Pd
_chemical_formula_sum 'Cd3 Pd1'
_cell_volume 77.65913051
_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
Cd Cd0 1 0.75000000 0.25000000 0.50000000 1
Cd Cd1 1 0.25000000 0.75000000 0.50000000 1
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Cd3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15384000
_cell_length_b 4.15384000
_cell_length_c 9.00166801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd3Pd
_chemical_formula_sum 'Cd6 Pd2'
_cell_volume 155.31826142
_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 0.50000000 0.00000000 0.75000000 1.0
Cd Cd1 1 0.00000000 0.50000000 0.75000000 1.0
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd3 1 0.00000000 0.50000000 0.25000000 1.0
Cd Cd4 1 0.50000000 0.00000000 0.25000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.7052112804588484,
0.9429104286878891,
1.0820005673289403
],
[
0.4533513646878553,
2.8287312860636673,
1.0820005673817603
],
[
1.5792813225733515,
1.8858208573757782,
-1.6052238426446492
],
[
0,
0,
0
]
] |
[
[
3.831141238344344,
0,
-1.6052238426974692
],
[
-0.6725785931976409,
3.7716417147515564,
-1.6052238425918295
],
[
0,
0,
5.37444882
]
] |
[
48,
48,
48,
46
] |
[
1,
1,
1
] | -0.218616
| 0
| 0.020566
| 139
| 139
|
[
"Cd",
"Pd"
] |
mp-1227717
|
mp-1227717
|
Ca2In3Cu
|
# generated using pymatgen
data_Ca2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77104100
_cell_length_b 6.17682581
_cell_length_c 6.11748856
_cell_angle_alpha 93.51540329
_cell_angle_beta 112.95144258
_cell_angle_gamma 67.28144164
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2In3Cu
_chemical_formula_sum 'Ca2 In3 Cu1'
_cell_volume 152.28129736
_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 0.74997400 0.70903000 0.20897700 1
Ca Ca1 1 0.24966800 0.29507200 0.79440800 1
In In2 1 0.46100000 0.68134900 0.60335000 1
In In3 1 0.05170400 0.13077900 0.23418600 1
In In4 1 0.93726800 0.90362900 0.77816600 1
Cu Cu5 1 0.55038600 0.28014100 0.38091200 1
|
# generated using pymatgen
data_Ca2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.26640326
_cell_length_b 4.77104100
_cell_length_c 7.57944197
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.62130943
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2In3Cu
_chemical_formula_sum 'Ca4 In6 Cu2'
_cell_volume 304.56259511
_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 0.45900300 0.00000000 0.70903000 1.0
Ca Ca1 1 0.54473950 0.00000000 0.29507200 1.0
Ca Ca2 1 0.95900300 0.50000000 0.70903000 1.0
Ca Ca3 1 0.04473950 0.50000000 0.29507200 1.0
In In4 1 0.64234900 0.50000000 0.68134900 1.0
In In5 1 0.18248200 0.00000000 0.13077900 1.0
In In6 1 0.84089700 0.00000000 0.90362900 1.0
In In7 1 0.14234900 0.00000000 0.68134900 1.0
In In8 1 0.68248200 0.50000000 0.13077900 1.0
In In9 1 0.34089700 0.50000000 0.90362900 1.0
Cu Cu10 1 0.33052600 0.50000000 0.28014100 1.0
Cu Cu11 1 0.83052600 0.00000000 0.28014100 1.0
|
[
[
3.5797122233321157,
4.43130600362386,
3.8038508988031587
],
[
2.8027061662982016,
1.151725125435084,
5.659659895025539
],
[
1.4085584875339967,
2.222030871842416,
2.812627133150082
],
[
2.3130732826320974,
4.290085339944859,
6.829095200172236
],
[
4.13808431918036,
1.2427127100070352,
2.470244812148905
],
[
4.875724006208554,
3.468127186151968,
6.885277939985493
]
] |
[
[
4.400870453607886,
0,
1.8425991083906788
],
[
1.971749851160756,
5.601993878337114,
1.4674938330728842
],
[
0,
0,
6.17682581
]
] |
[
20,
20,
49,
49,
49,
29
] |
[
1,
1,
1
] | -0.347994
| 0
| 0.025161
| 8
| 8
|
[
"Ca",
"Cu",
"In"
] |
mp-569149
|
mp-569149
|
K2TeCl6
|
# generated using pymatgen
data_K2TeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32021689
_cell_length_b 7.32021689
_cell_length_c 7.32021689
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TeCl6
_chemical_formula_sum 'K2 Te1 Cl6'
_cell_volume 277.36831503
_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
Te Te2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.24752200 0.24752200 0.75247800 1
Cl Cl4 1 0.75247800 0.24752200 0.75247800 1
Cl Cl5 1 0.24752200 0.75247800 0.75247800 1
Cl Cl6 1 0.75247800 0.75247800 0.24752200 1
Cl Cl7 1 0.24752200 0.75247800 0.24752200 1
Cl Cl8 1 0.75247800 0.24752200 0.24752200 1
|
# generated using pymatgen
data_K2TeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35235001
_cell_length_b 10.35235001
_cell_length_c 10.35235001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TeCl6
_chemical_formula_sum 'K8 Te4 Cl24'
_cell_volume 1109.47326183
_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
Te Te8 1 0.00000000 0.00000000 0.00000000 1.0
Te Te9 1 0.00000000 0.50000000 0.50000000 1.0
Te Te10 1 0.50000000 0.00000000 0.50000000 1.0
Te Te11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.74752200 0.50000000 0.00000000 1.0
Cl Cl13 1 0.00000000 0.50000000 0.25247800 1.0
Cl Cl14 1 0.00000000 0.75247800 0.00000000 1.0
Cl Cl15 1 0.75247800 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.50000000 0.74752200 1.0
Cl Cl17 1 0.00000000 0.24752200 0.00000000 1.0
Cl Cl18 1 0.74752200 0.00000000 0.50000000 1.0
Cl Cl19 1 0.00000000 0.00000000 0.75247800 1.0
Cl Cl20 1 0.00000000 0.25247800 0.50000000 1.0
Cl Cl21 1 0.75247800 0.50000000 0.50000000 1.0
Cl Cl22 1 0.00000000 0.00000000 0.24752200 1.0
Cl Cl23 1 0.00000000 0.74752200 0.50000000 1.0
Cl Cl24 1 0.24752200 0.50000000 0.50000000 1.0
Cl Cl25 1 0.50000000 0.50000000 0.75247800 1.0
Cl Cl26 1 0.50000000 0.75247800 0.50000000 1.0
Cl Cl27 1 0.25247800 0.00000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.50000000 0.24752200 1.0
Cl Cl29 1 0.50000000 0.24752200 0.50000000 1.0
Cl Cl30 1 0.24752200 0.00000000 0.00000000 1.0
Cl Cl31 1 0.50000000 0.00000000 0.25247800 1.0
Cl Cl32 1 0.50000000 0.25247800 0.00000000 1.0
Cl Cl33 1 0.25247800 0.50000000 0.00000000 1.0
Cl Cl34 1 0.50000000 0.00000000 0.74752200 1.0
Cl Cl35 1 0.50000000 0.74752200 0.00000000 1.0
|
[
[
2.113164595983973,
1.4942330155835986,
3.660108445000001
],
[
6.339493787951918,
4.482699046750794,
10.980325335
],
[
0,
0,
0
],
[
2.09221890850858,
1.4794221779331334,
7.320216889999999
],
[
5.293384333697627,
1.4794221779331327,
5.47202317004658
],
[
5.293384333697627,
1.4794221779331327,
9.168410609953419
],
[
6.36043947542731,
4.497509884401258,
7.320216890000001
],
[
3.1592740502382624,
4.497509884401257,
9.168410609953419
],
[
3.1592740502382624,
4.497509884401257,
5.4720231700465805
]
] |
[
[
6.339493787951918,
0,
3.660108444999999
],
[
2.1131645959839727,
5.976932062334392,
3.6601084450000005
],
[
0,
0,
7.320216889999999
]
] |
[
19,
19,
52,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.646296
| 2.6472
| 0
| 225
| 225
|
[
"K",
"Te",
"Cl"
] |
mp-975049
|
mp-975049
|
NdSmHg2
|
# generated using pymatgen
data_NdSmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40500403
_cell_length_b 5.40500403
_cell_length_c 5.40500403
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSmHg2
_chemical_formula_sum 'Nd1 Sm1 Hg2'
_cell_volume 111.65368674
_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 0.50000000 0.50000000 0.50000000 1
Sm Sm1 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_NdSmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64383000
_cell_length_b 7.64383000
_cell_length_c 7.64383000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSmHg2
_chemical_formula_sum 'Nd4 Sm4 Hg8'
_cell_volume 446.61474766
_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
Nd Nd0 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm4 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm6 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.120580531691512,
2.2065836551977895,
5.405004029999999
],
[
0,
0,
0
],
[
4.680870797537268,
3.309875482796685,
8.107506045
],
[
1.5602902658457574,
1.1032918275988943,
2.702502015
]
] |
[
[
4.680870797537268,
0,
2.7025020149999994
],
[
1.5602902658457551,
4.413167310395581,
2.7025020149999994
],
[
0,
0,
5.40500403
]
] |
[
60,
62,
80,
80
] |
[
1,
1,
1
] | -0.471223
| 0
| 0
| 225
| 225
|
[
"Nd",
"Sm",
"Hg"
] |
mp-865329
|
mp-865329
|
Lu2MgTc
|
# generated using pymatgen
data_Lu2MgTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94813244
_cell_length_b 4.94813244
_cell_length_c 4.94813244
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2MgTc
_chemical_formula_sum 'Lu2 Mg1 Tc1'
_cell_volume 85.66609038
_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
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Lu2MgTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99771601
_cell_length_b 6.99771601
_cell_length_c 6.99771601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2MgTc
_chemical_formula_sum 'Lu8 Mg4 Tc4'
_cell_volume 342.66436228
_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 0.75000000 0.25000000 0.75000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu2 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu3 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu4 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu5 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu6 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc12 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc13 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc14 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.28520839432988,
3.030099914428175,
7.422198660000001
],
[
1.4284027981099596,
1.0100333048093908,
2.4740662199999996
],
[
2.85680559621992,
2.0200666096187834,
4.948132439999999
],
[
0,
0,
0
]
] |
[
[
4.285208394329881,
0,
2.47406622
],
[
1.4284027981099592,
4.040133219237567,
2.4740662200000005
],
[
0,
0,
4.94813244
]
] |
[
71,
71,
12,
43
] |
[
1,
1,
1
] | -0.063334
| 0
| 0.063839
| 225
| 225
|
[
"Lu",
"Mg",
"Tc"
] |
mp-4744
|
mp-4744
|
Ca(NiAs)2
|
# generated using pymatgen
data_Ca(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77878047
_cell_length_b 5.77878047
_cell_length_c 5.77878047
_cell_angle_alpha 138.59524145
_cell_angle_beta 138.59524145
_cell_angle_gamma 59.99257086
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(NiAs)2
_chemical_formula_sum 'Ca1 Ni2 As2'
_cell_volume 83.54643766
_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
Ni Ni1 1 0.75000000 0.25000000 0.50000000 1
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.36889000 0.36889000 0.00000000 1
As As4 1 0.63111000 0.63111000 0.00000000 1
|
# generated using pymatgen
data_Ca(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08575600
_cell_length_b 4.08575600
_cell_length_c 10.00951601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(NiAs)2
_chemical_formula_sum 'Ca2 Ni4 As4'
_cell_volume 167.09287563
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.25000000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.25000000 1.0
As As6 1 0.00000000 0.00000000 0.63111000 1.0
As As7 1 0.50000000 0.50000000 0.86889000 1.0
As As8 1 0.50000000 0.50000000 0.13111000 1.0
As As9 1 0.00000000 0.00000000 0.36889000 1.0
|
[
[
0,
0,
0
],
[
2.7299893804906006,
0.9456889825491025,
1.4450195592803172
],
[
0.5460959646609244,
2.8370669476473074,
1.4450195588460653
],
[
1.2085151229729454,
1.3954208350901536,
3.197840857863941
],
[
2.067570222178578,
2.387335095106256,
-0.30780173973755864
]
] |
[
[
3.821936088405437,
0,
-1.4443706755025558
],
[
-0.5458507432539134,
3.7827559301964104,
-1.4443706763710606
],
[
0,
0,
5.778780469999999
]
] |
[
20,
28,
28,
33,
33
] |
[
1,
1,
1
] | -0.665827
| 0
| 0
| 139
| 139
|
[
"Ca",
"Ni",
"As"
] |
mp-867925
|
mp-867925
|
SrAcHg2
|
# generated using pymatgen
data_SrAcHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70411868
_cell_length_b 5.70411868
_cell_length_c 5.70411868
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAcHg2
_chemical_formula_sum 'Sr1 Ac1 Hg2'
_cell_volume 131.23529778
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Ac Ac1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_SrAcHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06684200
_cell_length_b 8.06684200
_cell_length_c 8.06684200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAcHg2
_chemical_formula_sum 'Sr4 Ac4 Hg8'
_cell_volume 524.94119085
_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 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
Ac Ac4 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac5 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac6 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.2932744553875732,
2.328696699712986,
5.7041186800000006
],
[
4.939911683081359,
3.49304504956948,
8.55617802
],
[
1.6466372276937882,
1.1643483498564924,
2.852059340000001
]
] |
[
[
4.939911683081359,
0,
2.8520593400000007
],
[
1.6466372276937864,
4.657393399425974,
2.8520593400000003
],
[
0,
0,
5.70411868
]
] |
[
38,
89,
80,
80
] |
[
1,
1,
1
] | -0.52735
| 0
| 0
| 225
| 225
|
[
"Sr",
"Ac",
"Hg"
] |
mp-1095059
|
mp-1095059
|
InGaSe2
|
# generated using pymatgen
data_InGaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59240349
_cell_length_b 6.59240349
_cell_length_c 6.59240349
_cell_angle_alpha 103.73821498
_cell_angle_beta 103.73821498
_cell_angle_gamma 121.67011550
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGaSe2
_chemical_formula_sum 'In2 Ga2 Se4'
_cell_volume 212.92575638
_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
In In0 1 0.25000000 0.25000000 0.00000000 1
In In1 1 0.75000000 0.75000000 0.00000000 1
Ga Ga2 1 0.25000000 0.75000000 0.50000000 1
Ga Ga3 1 0.75000000 0.25000000 0.50000000 1
Se Se4 1 0.16226600 0.66226600 0.82453200 1
Se Se5 1 0.83773400 0.33773400 0.17546800 1
Se Se6 1 0.33773400 0.16226600 0.50000000 1
Se Se7 1 0.66226600 0.83773400 0.50000000 1
|
# generated using pymatgen
data_InGaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14109200
_cell_length_b 8.14109200
_cell_length_c 6.42529200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGaSe2
_chemical_formula_sum 'In4 Ga4 Se8'
_cell_volume 425.85151242
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.75000000 1.0
In In1 1 0.00000000 0.00000000 0.25000000 1.0
In In2 1 0.50000000 0.50000000 0.25000000 1.0
In In3 1 0.50000000 0.50000000 0.75000000 1.0
Ga Ga4 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga5 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga6 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga7 1 0.00000000 0.50000000 0.75000000 1.0
Se Se8 1 0.66226600 0.16226600 0.00000000 1.0
Se Se9 1 0.33773400 0.83773400 0.00000000 1.0
Se Se10 1 0.66226600 0.83773400 0.50000000 1.0
Se Se11 1 0.33773400 0.16226600 0.50000000 1.0
Se Se12 1 0.16226600 0.66226600 0.50000000 1.0
Se Se13 1 0.83773400 0.33773400 0.50000000 1.0
Se Se14 1 0.16226600 0.33773400 0.00000000 1.0
Se Se15 1 0.83773400 0.66226600 0.00000000 1.0
|
[
[
4.208022142757056,
5.756621357981644,
2.348406236891325
],
[
7.013370238004102,
5.756621357981644,
3.9140103948611076
],
[
2.80534809519029,
2.878310678990822,
4.861805902938109
],
[
5.610696190437336,
2.8783106789908217,
6.42741006090789
],
[
7.013370238024021,
4.746518521539321,
7.210212139872223
],
[
1.402674047603605,
1.0101028364423232,
4.079003823973776
],
[
5.118447370860528,
2.878310678990822,
4.013250741100569
],
[
3.297596914767098,
2.878310678990822,
7.27596522274543
]
] |
[
[
5.610696190494094,
0,
3.131208315939566
],
[
2.805348095133532,
5.756621357981644,
1.5656041579064335
],
[
0,
0,
6.59240349
]
] |
[
49,
49,
31,
31,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.72332
| 0
| 0.063236
| 140
| 140
|
[
"Ga",
"In",
"Se"
] |
mp-1217990
|
mp-1217990
|
Ta2CrSi6
|
# generated using pymatgen
data_Ta2CrSi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75313853
_cell_length_b 4.75313853
_cell_length_c 6.51089400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.19686038
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2CrSi6
_chemical_formula_sum 'Ta2 Cr1 Si6'
_cell_volume 125.82504084
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.00000000 0.66358600 1
Ta Ta1 1 0.00000000 0.50000000 0.33641400 1
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1
Si Si3 1 0.15930300 0.84069700 0.00000000 1
Si Si4 1 0.16905600 0.32203700 0.67501500 1
Si Si5 1 0.67796300 0.83094400 0.32498500 1
Si Si6 1 0.84069800 0.15930200 0.00000000 1
Si Si7 1 0.83094400 0.67796300 0.67501500 1
Si Si8 1 0.32203700 0.16905600 0.32498500 1
|
# generated using pymatgen
data_Ta2CrSi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66689400
_cell_length_b 8.28187200
_cell_length_c 6.51089400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2CrSi6
_chemical_formula_sum 'Ta4 Cr2 Si12'
_cell_volume 251.65008200
_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 0.75000000 0.25000000 0.66358600 1.0
Ta Ta1 1 0.25000000 0.25000000 0.33641400 1.0
Ta Ta2 1 0.25000000 0.75000000 0.66358600 1.0
Ta Ta3 1 0.75000000 0.75000000 0.33641400 1.0
Cr Cr4 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.50000000 0.00000000 1.0
Si Si6 1 0.50000000 0.34069700 0.00000000 1.0
Si Si7 1 0.24554650 0.07649050 0.67501500 1.0
Si Si8 1 0.75445350 0.07649050 0.32498500 1.0
Si Si9 1 0.00000000 0.15930300 0.00000000 1.0
Si Si10 1 0.25445350 0.42350950 0.67501500 1.0
Si Si11 1 0.74554650 0.42350950 0.32498500 1.0
Si Si12 1 0.00000000 0.84069700 0.00000000 1.0
Si Si13 1 0.74554650 0.57649050 0.67501500 1.0
Si Si14 1 0.25445350 0.57649050 0.32498500 1.0
Si Si15 1 0.50000000 0.65930300 0.00000000 1.0
Si Si16 1 0.75445350 0.92350950 0.67501500 1.0
Si Si17 1 0.24554650 0.92350950 0.32498500 1.0
|
[
[
1.166723500766224,
2.0704680012264,
2.190355894116001
],
[
-1.1667235007662256,
2.0704680012264,
4.320538105884
],
[
-1.7763568394002505e-15,
4.1409360024528,
9.520575319725297e-16
],
[
2.3334470015324484,
2.8216089464553233,
6.510894000000001
],
[
3.520954514741324,
0.6334845305912317,
2.115942886590001
],
[
1.145939488323575,
0.6334845305912313,
4.39495111341
],
[
-8.556939907623246e-16,
1.3193187741254717,
6.510894
],
[
-1.1875075132088755,
3.5074514718615677,
2.1159428865899996
],
[
1.187507513208873,
3.5074514718615677,
4.394951113410001
]
] |
[
[
4.6668940030648995,
0,
1.322023475278214e-15
],
[
-2.3334470015324515,
4.1409360024528,
2.9104579433342277e-16
],
[
0,
0,
6.510894
]
] |
[
73,
73,
24,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.332881
| 0
| 0.062142
| 21
| 21
|
[
"Cr",
"Si",
"Ta"
] |
mp-1187892
|
mp-1187892
|
Yb2H6Ru
|
# generated using pymatgen
data_Yb2H6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01782205
_cell_length_b 5.01782205
_cell_length_c 5.01782205
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2H6Ru
_chemical_formula_sum 'Yb2 H6 Ru1'
_cell_volume 89.33687763
_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 0.25000000 0.25000000 0.25000000 1
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1
H H2 1 0.75814900 0.24185100 0.24185100 1
H H3 1 0.75814900 0.75814900 0.24185100 1
H H4 1 0.24185100 0.75814900 0.24185100 1
H H5 1 0.75814900 0.24185100 0.75814900 1
H H6 1 0.24185100 0.24185100 0.75814900 1
H H7 1 0.24185100 0.75814900 0.75814900 1
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Yb2H6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09627200
_cell_length_b 7.09627200
_cell_length_c 7.09627200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2H6Ru
_chemical_formula_sum 'Yb8 H24 Ru4'
_cell_volume 357.34751003
_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 0.75000000 0.25000000 0.75000000 1.0
Yb Yb1 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb2 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb3 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb4 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb5 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb6 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb7 1 0.25000000 0.75000000 0.25000000 1.0
H H8 1 0.00000000 0.24185100 0.00000000 1.0
H H9 1 0.75814900 0.00000000 0.00000000 1.0
H H10 1 0.00000000 0.50000000 0.74185100 1.0
H H11 1 0.00000000 0.50000000 0.25814900 1.0
H H12 1 0.74185100 0.50000000 0.00000000 1.0
H H13 1 0.00000000 0.75814900 0.00000000 1.0
H H14 1 0.00000000 0.74185100 0.50000000 1.0
H H15 1 0.75814900 0.50000000 0.50000000 1.0
H H16 1 0.00000000 0.00000000 0.24185100 1.0
H H17 1 0.00000000 0.00000000 0.75814900 1.0
H H18 1 0.74185100 0.00000000 0.50000000 1.0
H H19 1 0.00000000 0.25814900 0.50000000 1.0
H H20 1 0.50000000 0.24185100 0.50000000 1.0
H H21 1 0.25814900 0.00000000 0.50000000 1.0
H H22 1 0.50000000 0.50000000 0.24185100 1.0
H H23 1 0.50000000 0.50000000 0.75814900 1.0
H H24 1 0.24185100 0.50000000 0.50000000 1.0
H H25 1 0.50000000 0.75814900 0.50000000 1.0
H H26 1 0.50000000 0.74185100 0.00000000 1.0
H H27 1 0.25814900 0.50000000 0.00000000 1.0
H H28 1 0.50000000 0.00000000 0.74185100 1.0
H H29 1 0.50000000 0.00000000 0.25814900 1.0
H H30 1 0.24185100 0.00000000 0.00000000 1.0
H H31 1 0.50000000 0.25814900 0.00000000 1.0
Ru Ru32 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru33 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru34 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru35 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.34556136696971,
3.072775910646564,
7.526733074999999
],
[
1.4485204556565696,
1.0242586368821878,
2.5089110249999997
],
[
2.1491726970985634,
3.106162645174376,
3.72247630561455
],
[
4.392777339742291,
3.1061626451743765,
5.0178220499999995
],
[
2.1491726970985634,
3.106162645174376,
6.313167794385449
],
[
3.6449091255277155,
0.990871902354376,
3.7224763056145496
],
[
1.4013044828839885,
0.9908719023543766,
5.0178220499999995
],
[
3.6449091255277155,
0.990871902354376,
6.313167794385449
],
[
0,
0,
0
]
] |
[
[
4.345561366969711,
0,
2.5089110249999997
],
[
1.4485204556565687,
4.097034547528753,
2.508911025
],
[
0,
0,
5.0178220499999995
]
] |
[
70,
70,
1,
1,
1,
1,
1,
1,
44
] |
[
1,
1,
1
] | -0.785275
| 2.5962
| 0
| 225
| 225
|
[
"H",
"Ru",
"Yb"
] |
mp-27871
|
mp-27871
|
RhBr3
|
# generated using pymatgen
data_RhBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43865216
_cell_length_b 6.43865216
_cell_length_c 6.99509133
_cell_angle_alpha 81.22902372
_cell_angle_beta 81.22902372
_cell_angle_gamma 120.00415282
_symmetry_Int_Tables_number 1
_chemical_formula_structural RhBr3
_chemical_formula_sum 'Rh2 Br6'
_cell_volume 239.16352798
_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
Rh Rh0 1 0.16666300 0.83333700 0.00000000 1
Rh Rh1 1 0.83333700 0.16666300 0.00000000 1
Br Br2 1 0.43019400 0.07565300 0.21098600 1
Br Br3 1 0.92434700 0.56980600 0.78901400 1
Br Br4 1 0.21565000 0.21565000 0.78858200 1
Br Br5 1 0.78435000 0.78435000 0.21141800 1
Br Br6 1 0.07565300 0.43019400 0.21098600 1
Br Br7 1 0.56980600 0.92434700 0.78901400 1
|
# generated using pymatgen
data_RhBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43824800
_cell_length_b 11.15230600
_cell_length_c 6.99509133
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.75753730
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RhBr3
_chemical_formula_sum 'Rh4 Br12'
_cell_volume 478.32705662
_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
Rh Rh0 1 0.00000000 0.83333700 0.00000000 1.0
Rh Rh1 1 0.50000000 0.66666300 0.00000000 1.0
Rh Rh2 1 0.50000000 0.33333700 0.00000000 1.0
Rh Rh3 1 0.00000000 0.16666300 0.00000000 1.0
Br Br4 1 0.25292350 0.82272950 0.78901400 1.0
Br Br5 1 0.74707650 0.82272950 0.21098600 1.0
Br Br6 1 0.21565000 0.00000000 0.21141800 1.0
Br Br7 1 0.78435000 0.00000000 0.78858200 1.0
Br Br8 1 0.75292350 0.67727050 0.78901400 1.0
Br Br9 1 0.24707650 0.67727050 0.21098600 1.0
Br Br10 1 0.75292350 0.32272950 0.78901400 1.0
Br Br11 1 0.24707650 0.32272950 0.21098600 1.0
Br Br12 1 0.71565000 0.50000000 0.21141800 1.0
Br Br13 1 0.28435000 0.50000000 0.78858200 1.0
Br Br14 1 0.25292350 0.17727050 0.78901400 1.0
Br Br15 1 0.74707650 0.17727050 0.21098600 1.0
|
[
[
3.065751047393724,
3.717476226470213,
0.9817992925820885
],
[
6.1315020947874475,
1.8586767755520839,
1.9635985851641766
],
[
7.646452172110198,
3.599178140532309,
7.967982641640114
],
[
4.616552017464696,
3.599178140532309,
2.95430585868824
],
[
4.809243668046534,
5.0377547829327385e-17,
3.019036769079462
],
[
1.322258426740913,
1.0020894831387903e-16,
5.939653146084715
],
[
4.580701124716475,
1.9769748614899871,
6.986183349058026
],
[
1.550800970070973,
1.9769748614899871,
1.9725065661061525
]
] |
[
[
6.1315020947874475,
0,
1.9635985851641768
],
[
3.0657510473937237,
5.576153002022296,
0.9817992925820882
],
[
0,
0,
6.99509133
]
] |
[
45,
45,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.845807
| 1.3144
| 0
| 12
| 12
|
[
"Br",
"Rh"
] |
mp-999472
|
mp-999472
|
NaLaSe2
|
# generated using pymatgen
data_NaLaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46365786
_cell_length_b 7.46365786
_cell_length_c 7.46365825
_cell_angle_alpha 34.16860612
_cell_angle_beta 34.16860612
_cell_angle_gamma 34.16860730
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaSe2
_chemical_formula_sum 'Na1 La1 Se2'
_cell_volume 116.93354418
_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 0.00000000 1
La La1 1 0.50000000 0.50000000 0.50000000 1
Se Se2 1 0.75514300 0.75514300 0.75514300 1
Se Se3 1 0.24485700 0.24485700 0.24485700 1
|
# generated using pymatgen
data_NaLaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38532398
_cell_length_b 4.38532398
_cell_length_c 21.06329785
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaSe2
_chemical_formula_sum 'Na3 La3 Se6'
_cell_volume 350.80063367
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.66666667 0.33333333 0.33333333 1.0
Na Na2 1 0.33333333 0.66666667 0.66666667 1.0
La La3 1 0.33333333 0.66666667 0.16666667 1.0
La La4 1 1.00000000 1.00000000 0.50000000 1.0
La La5 1 0.66666667 0.33333333 0.83333333 1.0
Se Se6 1 0.66666667 0.33333333 0.08847633 1.0
Se Se7 1 0.00000000 0.00000000 0.24485700 1.0
Se Se8 1 0.33333333 0.66666667 0.42180967 1.0
Se Se9 1 0.66666667 0.33333333 0.57819033 1.0
Se Se10 1 0.00000000 0.00000000 0.75514300 1.0
Se Se11 1 0.33333333 0.66666667 0.91152367 1.0
|
[
[
0,
0,
0
],
[
3.0448735041047907,
1.8687674596688717,
5.020143212257977
],
[
4.598629825020408,
2.822373331593462,
7.428309633949251
],
[
1.4911171831891736,
0.9151615877442818,
2.6119767905667035
]
] |
[
[
4.191815015339754,
0,
1.2883140872579775
],
[
1.8979319928698275,
3.7375349193377434,
1.2883140872579775
],
[
0,
0,
7.46365825
]
] |
[
11,
57,
34,
34
] |
[
1,
1,
1
] | -1.983247
| 2.35
| 0
| 166
| 166
|
[
"La",
"Na",
"Se"
] |
mp-4475
|
mp-4475
|
Tl(CoSe)2
|
# generated using pymatgen
data_Tl(CoSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33830389
_cell_length_b 7.33830389
_cell_length_c 7.33830389
_cell_angle_alpha 149.46589556
_cell_angle_beta 149.46589556
_cell_angle_gamma 43.72597946
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(CoSe)2
_chemical_formula_sum 'Tl1 Co2 Se2'
_cell_volume 101.71694147
_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
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
Se Se3 1 0.65290800 0.65290800 0.00000000 1
Se Se4 1 0.34709200 0.34709200 0.00000000 1
|
# generated using pymatgen
data_Tl(CoSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86462000
_cell_length_b 3.86462000
_cell_length_c 13.62102200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(CoSe)2
_chemical_formula_sum 'Tl2 Co4 Se4'
_cell_volume 203.43388317
_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
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
Se Se6 1 0.50000000 0.50000000 0.84709200 1.0
Se Se7 1 0.00000000 0.00000000 0.65290800 1.0
Se Se8 1 0.00000000 0.00000000 0.34709200 1.0
Se Se9 1 0.50000000 0.50000000 0.15290800 1.0
|
[
[
0,
0,
0
],
[
2.7267347913220727,
0.9294680863831519,
2.6515266209032466
],
[
0.7237369913232432,
2.788404259149456,
2.6515266205305466
],
[
2.2528406306633886,
2.4274285973770042,
0.9153393119701754
],
[
1.1976311519819283,
1.290443748155604,
4.387713929463618
]
] |
[
[
3.728233691321488,
0,
-1.0176253239104034
],
[
-0.2777619086761718,
3.717872345532608,
-1.0176253246558036
],
[
0,
0,
7.33830389
]
] |
[
81,
27,
27,
34,
34
] |
[
1,
1,
1
] | -0.412734
| 0
| 0.046464
| 139
| 139
|
[
"Tl",
"Co",
"Se"
] |
mp-1217949
|
mp-1217949
|
TaNb2FeSe10
|
# generated using pymatgen
data_TaNb2FeSe10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54135600
_cell_length_b 9.69201800
_cell_length_c 10.17358540
_cell_angle_alpha 67.67380271
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNb2FeSe10
_chemical_formula_sum 'Ta1 Nb2 Fe1 Se10'
_cell_volume 323.01041574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.45890000 0.91806000 1
Nb Nb1 1 0.00000000 0.28447500 0.62732800 1
Nb Nb2 1 0.50000000 0.71427000 0.36194300 1
Fe Fe3 1 0.00000000 0.54281100 0.10336700 1
Se Se4 1 0.50000000 0.06323500 0.75072100 1
Se Se5 1 0.00000000 0.93703200 0.23998400 1
Se Se6 1 0.50000000 0.48843200 0.63144900 1
Se Se7 1 0.00000000 0.51375300 0.35484000 1
Se Se8 1 0.50000000 0.16647500 0.49941500 1
Se Se9 1 0.00000000 0.82868000 0.49077900 1
Se Se10 1 0.00000000 0.25795100 0.90814500 1
Se Se11 1 0.50000000 0.72382900 0.09139400 1
Se Se12 1 0.00000000 0.66430600 0.84603900 1
Se Se13 1 0.50000000 0.35585100 0.17653500 1
|
# generated using pymatgen
data_TaNb2FeSe10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69201800
_cell_length_b 3.54135600
_cell_length_c 10.17358540
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.32619729
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNb2FeSe10
_chemical_formula_sum 'Ta1 Nb2 Fe1 Se10'
_cell_volume 323.01041570
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.54110000 0.50000000 0.91806000 1.0
Nb Nb1 1 0.71552500 0.00000000 0.62732800 1.0
Nb Nb2 1 0.28573000 0.50000000 0.36194300 1.0
Fe Fe3 1 0.45718900 0.00000000 0.10336700 1.0
Se Se4 1 0.93676500 0.50000000 0.75072100 1.0
Se Se5 1 0.06296800 0.00000000 0.23998400 1.0
Se Se6 1 0.51156800 0.50000000 0.63144900 1.0
Se Se7 1 0.48624700 0.00000000 0.35484000 1.0
Se Se8 1 0.83352500 0.50000000 0.49941500 1.0
Se Se9 1 0.17132000 0.00000000 0.49077900 1.0
Se Se10 1 0.74204900 0.00000000 0.90814500 1.0
Se Se11 1 0.27617100 0.50000000 0.09139400 1.0
Se Se12 1 0.33569400 0.00000000 0.84603900 1.0
Se Se13 1 0.64414900 0.50000000 0.17653500 1.0
|
[
[
1.7706779999999993,
4.851214062750992,
7.347742221729592
],
[
3.5413559999999995,
6.415015602014235,
3.747758196447932
],
[
1.7706779999999998,
2.561702816761857,
2.630258568167295
],
[
3.5413559999999995,
4.098912781620888,
-0.6316634392893169
],
[
1.7706779999999995,
8.398535467553007,
4.188546964668351
],
[
-3.456795278105817e-17,
0.5645375108174173,
2.2096624142895807
],
[
1.7706779999999993,
4.5864458984538885,
4.5406115238419
],
[
-2.6693818028095556e-16,
4.359431314674702,
1.8197329859200706
],
[
1.7706779999999995,
7.472940679457623,
2.0119724882456667
],
[
3.541356,
1.535963764979671,
4.362216849546589
],
[
-4.073674690832083e-16,
6.65281564230329,
6.507017981645205
],
[
1.7706779999999993,
2.476001920022184,
-0.08700050422822449
],
[
3.541356,
3.00965339785831,
7.371293331398222
],
[
1.7706779999999995,
5.775096446695599,
-0.575631045158548
]
] |
[
[
3.541356,
0,
2.168455145020637e-16
],
[
-5.48976508402017e-16,
8.96546675799481,
-3.6817955841700414
],
[
0,
0,
10.1735854
]
] |
[
73,
41,
41,
26,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.95071
| 0
| 0.01805
| 6
| 6
|
[
"Fe",
"Nb",
"Se",
"Ta"
] |
mp-1518297
|
mp-1518297
|
BaEuYSbO6
|
# generated using pymatgen
data_BaEuYSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95908133
_cell_length_b 5.97402481
_cell_length_c 8.43512849
_cell_angle_alpha 90.20971882
_cell_angle_beta 89.81545872
_cell_angle_gamma 89.70517807
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEuYSbO6
_chemical_formula_sum 'Ba2 Eu2 Y2 Sb2 O12'
_cell_volume 300.28047810
_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 0.99578355 0.01772495 0.24982809 1
Ba Ba1 1 0.00421645 0.98227505 0.75017191 1
Eu Eu2 1 0.50382335 0.52738788 0.25109829 1
Eu Eu3 1 0.49617665 0.47261212 0.74890171 1
Y Y4 1 0.50000000 0.00000000 0.00000000 1
Y Y5 1 0.00000000 0.50000000 0.50000000 1
Sb Sb6 1 0.00000000 0.50000000 0.00000000 1
Sb Sb7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.21143719 0.23952626 0.96837421 1
O O9 1 0.29782988 0.73098925 0.53394742 1
O O10 1 0.78856281 0.76047374 0.03162579 1
O O11 1 0.70217012 0.26901075 0.46605258 1
O O12 1 0.26600786 0.70500798 0.96326061 1
O O13 1 0.24028127 0.21342601 0.52785170 1
O O14 1 0.73399214 0.29499202 0.03673939 1
O O15 1 0.75971873 0.78657399 0.47214830 1
O O16 1 0.44916422 0.97728016 0.26402818 1
O O17 1 0.07338569 0.49783217 0.23528286 1
O O18 1 0.55083578 0.02271984 0.73597182 1
O O19 1 0.92661431 0.50216783 0.76471714 1
|
# generated using pymatgen
data_BaEuYSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95908133
_cell_length_b 5.97402481
_cell_length_c 8.43512849
_cell_angle_alpha 90.20971882
_cell_angle_beta 90.18454128
_cell_angle_gamma 90.29482193
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEuYSbO6
_chemical_formula_sum 'Ba2 Eu2 Y2 Sb2 O12'
_cell_volume 300.28047843
_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 0.99578355 0.98227505 0.75017191 1.0
Ba Ba1 1 0.00421645 0.01772495 0.24982809 1.0
Eu Eu2 1 0.50382335 0.47261212 0.74890171 1.0
Eu Eu3 1 0.49617665 0.52738788 0.25109829 1.0
Y Y4 1 0.50000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.21143719 0.76047374 0.03162579 1.0
O O9 1 0.29782988 0.26901075 0.46605258 1.0
O O10 1 0.78856281 0.23952626 0.96837421 1.0
O O11 1 0.70217012 0.73098925 0.53394742 1.0
O O12 1 0.26600786 0.29499202 0.03673939 1.0
O O13 1 0.24028127 0.78657399 0.47214830 1.0
O O14 1 0.73399214 0.70500798 0.96326061 1.0
O O15 1 0.75971873 0.21342601 0.52785170 1.0
O O16 1 0.44916422 0.02271984 0.73597182 1.0
O O17 1 0.07338569 0.50216783 0.76471714 1.0
O O18 1 0.55083578 0.97728016 0.26402818 1.0
O O19 1 0.92661431 0.49783217 0.23528286 1.0
|
[
[
5.934470496573379,
0.10588717343635727,
2.1260568194519904
],
[
0.05539039911401436,
5.868018165442301,
6.3063983839182
],
[
3.0185578168640013,
3.1505652719918973,
2.11618419990884
],
[
2.971303078823392,
2.823340066886761,
6.31627100346135
],
[
2.9795252102943346,
0,
0.009596645723760903
],
[
0.0154052375493622,
2.986952669439329,
4.206630955961334
],
[
0.0154052375493622,
2.986952669439329,
-0.010933289038666274
],
[
2.9795252102943346,
0,
4.227160890723761
],
[
1.267344793866807,
1.4309072034156374,
8.167181443696897
],
[
1.7973053977624331,
4.366860583237906,
4.4936471967838
],
[
4.722516101820586,
4.54299813546302,
0.2652737596732928
],
[
4.192555497924961,
1.607044755640752,
3.938808006586389
],
[
1.6068758808250836,
4.211650935674058,
8.114916469050279
],
[
1.4384239598196045,
1.2749867805945698,
4.452441805098026
],
[
4.38298501486231,
1.7622544032046,
0.31753873431991125
],
[
4.551436935867788,
4.698918558284087,
3.9800133982721646
],
[
2.706702700138539,
5.838179165404188,
2.214362790141039
],
[
0.45264747253681864,
2.974002258228548,
1.975163782516216
],
[
3.2831581955488547,
0.1357261734744689,
6.218092413229151
],
[
5.537213423150575,
2.99990308065011,
6.457291420853974
]
] |
[
[
5.959050420588669,
0,
0.019193291447521806
],
[
0.0308104750987244,
5.973905338878658,
-0.021866578077332548
],
[
0,
0,
8.43512849
]
] |
[
56,
56,
63,
63,
39,
39,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.046941
| 0.0599
| 0.022031
| 2
| 2
|
[
"Ba",
"Eu",
"O",
"Sb",
"Y"
] |
mp-510439
|
mp-510439
|
In2Pt3
|
# generated using pymatgen
data_In2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66502203
_cell_length_b 5.66502203
_cell_length_c 13.96711900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000035
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Pt3
_chemical_formula_sum 'In8 Pt12'
_cell_volume 388.18671621
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.25000000 1
In In1 1 0.00000000 0.00000000 0.75000000 1
In In2 1 0.33333300 0.66666700 0.25000000 1
In In3 1 0.66666700 0.33333300 0.75000000 1
In In4 1 0.33333300 0.66666700 0.58682000 1
In In5 1 0.66666700 0.33333300 0.08682000 1
In In6 1 0.66666700 0.33333300 0.41318000 1
In In7 1 0.33333300 0.66666700 0.91318000 1
Pt Pt8 1 0.16569300 0.33138600 0.41041600 1
Pt Pt9 1 0.16569300 0.83430700 0.41041600 1
Pt Pt10 1 0.66861400 0.83430700 0.41041600 1
Pt Pt11 1 0.83430700 0.16569300 0.91041600 1
Pt Pt12 1 0.33138600 0.16569300 0.91041600 1
Pt Pt13 1 0.83430700 0.66861400 0.91041600 1
Pt Pt14 1 0.83430700 0.66861400 0.58958400 1
Pt Pt15 1 0.83430700 0.16569300 0.58958400 1
Pt Pt16 1 0.33138600 0.16569300 0.58958400 1
Pt Pt17 1 0.16569300 0.83430700 0.08958400 1
Pt Pt18 1 0.66861400 0.83430700 0.08958400 1
Pt Pt19 1 0.16569300 0.33138600 0.08958400 1
|
# generated using pymatgen
data_In2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66502203
_cell_length_b 5.66502203
_cell_length_c 13.96711900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Pt3
_chemical_formula_sum 'In8 Pt12'
_cell_volume 388.18671755
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.25000000 1.0
In In1 1 0.00000000 0.00000000 0.75000000 1.0
In In2 1 0.33333333 0.66666667 0.25000000 1.0
In In3 1 0.66666667 0.33333333 0.75000000 1.0
In In4 1 0.33333333 0.66666667 0.58682000 1.0
In In5 1 0.66666667 0.33333333 0.08682000 1.0
In In6 1 0.66666667 0.33333333 0.41318000 1.0
In In7 1 0.33333333 0.66666667 0.91318000 1.0
Pt Pt8 1 0.16569300 0.33138600 0.41041600 1.0
Pt Pt9 1 0.16569300 0.83430700 0.41041600 1.0
Pt Pt10 1 0.66861400 0.83430700 0.41041600 1.0
Pt Pt11 1 0.83430700 0.16569300 0.91041600 1.0
Pt Pt12 1 0.33138600 0.16569300 0.91041600 1.0
Pt Pt13 1 0.83430700 0.66861400 0.91041600 1.0
Pt Pt14 1 0.83430700 0.66861400 0.58958400 1.0
Pt Pt15 1 0.83430700 0.16569300 0.58958400 1.0
Pt Pt16 1 0.33138600 0.16569300 0.58958400 1.0
Pt Pt17 1 0.16569300 0.83430700 0.08958400 1.0
Pt Pt18 1 0.66861400 0.83430700 0.08958400 1.0
Pt Pt19 1 0.16569300 0.33138600 0.08958400 1.0
|
[
[
0,
0,
10.475339250000001
],
[
0,
0,
3.4917797499999987
],
[
2.8325110000153164,
1.6353509998766347,
10.475339250000001
],
[
1.4926940424438381e-15,
3.27070199975327,
3.491779749999999
],
[
2.8325110000153164,
1.6353509998766347,
5.770934228420002
],
[
1.4926940424438381e-15,
3.27070199975327,
12.754493728420002
],
[
1.4926940424438381e-15,
3.27070199975327,
8.196184771579999
],
[
2.8325110000153164,
1.6353509998766347,
1.2126252715800012
],
[
4.257040264654019,
0.8128986396676777,
8.234789888496
],
[
2.832511000015316,
3.280255720294549,
8.234789888496
],
[
1.407981735376613,
0.8128986396676778,
8.234789888496
],
[
4.876479624591192e-16,
1.6257972793353552,
1.2512303884959988
],
[
1.424529264638704,
4.093154359962226,
1.2512303884959999
],
[
-1.4245292646387016,
4.093154359962226,
1.251230388495999
],
[
-1.4245292646387016,
4.093154359962226,
5.732329111503999
],
[
4.876479624591192e-16,
1.6257972793353552,
5.732329111503999
],
[
1.424529264638704,
4.093154359962226,
5.732329111504002
],
[
2.832511000015316,
3.280255720294549,
12.715888611504003
],
[
1.407981735376613,
0.8128986396676778,
12.715888611504
],
[
4.257040264654019,
0.8128986396676777,
12.715888611504
]
] |
[
[
5.665022000030631,
0,
1.6047701248602547e-15
],
[
-2.832511000015314,
4.906052999629904,
3.4688255480693715e-16
],
[
0,
0,
13.967119
]
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.474499
| 0
| 0
| 194
| 194
|
[
"In",
"Pt"
] |
mp-546625
|
mp-546625
|
HoBi2BrO4
|
# generated using pymatgen
data_HoBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90554600
_cell_length_b 3.90554600
_cell_length_c 9.33997200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBi2BrO4
_chemical_formula_sum 'Ho1 Bi2 Br1 O4'
_cell_volume 142.46529738
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.26752700 1
Bi Bi2 1 0.50000000 0.50000000 0.73247300 1
Br Br3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.14681500 1
O O5 1 0.50000000 0.00000000 0.85318500 1
O O6 1 0.00000000 0.50000000 0.85318500 1
O O7 1 0.50000000 0.00000000 0.14681500 1
|
# generated using pymatgen
data_HoBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90554600
_cell_length_b 3.90554600
_cell_length_c 9.33997200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBi2BrO4
_chemical_formula_sum 'Ho1 Bi2 Br1 O4'
_cell_volume 142.46529738
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi1 1 0.50000000 0.50000000 0.26752700 1.0
Bi Bi2 1 0.50000000 0.50000000 0.73247300 1.0
Br Br3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.14681500 1.0
O O5 1 0.50000000 0.00000000 0.85318500 1.0
O O6 1 0.00000000 0.50000000 0.85318500 1.0
O O7 1 0.50000000 0.00000000 0.14681500 1.0
|
[
[
0,
0,
0
],
[
1.9527729999999999,
1.952773,
2.498694689244
],
[
1.9527729999999999,
1.952773,
6.841277310756
],
[
0,
0,
4.669986
],
[
-1.1957286019556872e-16,
1.952773,
1.37124798918
],
[
1.952773,
0,
7.968724010819999
],
[
-1.1957286019556872e-16,
1.952773,
7.968724010819999
],
[
1.952773,
0,
1.37124798918
]
] |
[
[
3.905546,
0,
2.3914572039113743e-16
],
[
-2.3914572039113743e-16,
3.905546,
2.3914572039113743e-16
],
[
0,
0,
9.339972
]
] |
[
67,
83,
83,
35,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.420612
| 1.4371
| 0
| 123
| 123
|
[
"Bi",
"Br",
"Ho",
"O"
] |
mp-1207541
|
mp-1207541
|
YbMgGa4
|
# generated using pymatgen
data_YbMgGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38712105
_cell_length_b 4.38712105
_cell_length_c 7.01530700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998561
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMgGa4
_chemical_formula_sum 'Yb1 Mg1 Ga4'
_cell_volume 116.93287033
_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 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Ga Ga2 1 0.66666700 0.33333300 0.28844400 1
Ga Ga3 1 0.66666700 0.33333300 0.71155600 1
Ga Ga4 1 0.33333300 0.66666700 0.19945500 1
Ga Ga5 1 0.33333300 0.66666700 0.80054500 1
|
# generated using pymatgen
data_YbMgGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38712105
_cell_length_b 4.38712105
_cell_length_c 7.01530700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMgGa4
_chemical_formula_sum 'Yb1 Mg1 Ga4'
_cell_volume 116.93285359
_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 0.50000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga2 1 0.66666667 0.33333333 0.28844400 1.0
Ga Ga3 1 0.66666667 0.33333333 0.71155600 1.0
Ga Ga4 1 0.33333333 0.66666667 0.19945500 1.0
Ga Ga5 1 0.33333333 0.66666667 0.80054500 1.0
|
[
[
0,
0,
3.5076535
],
[
0,
0,
0
],
[
-3.8440073362251185e-16,
2.5329053355452733,
4.991783787692001
],
[
-3.8440073362251185e-16,
2.5329053355452733,
2.023523212308001
],
[
2.193561002109868,
1.2664526677726364,
5.616068942315001
],
[
2.193561002109868,
1.2664526677726364,
1.399238057685002
]
] |
[
[
4.387122004219737,
0,
1.2427705181817143e-15
],
[
-2.193561002109869,
3.7993580033179093,
2.6863368756772377e-16
],
[
0,
0,
7.015307
]
] |
[
70,
12,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.399345
| 0
| 0
| 187
| 187
|
[
"Ga",
"Mg",
"Yb"
] |
mp-13432
|
mp-13432
|
Tb2AlCo2
|
# generated using pymatgen
data_Tb2AlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42120854
_cell_length_b 5.42120854
_cell_length_c 5.42120854
_cell_angle_alpha 136.41002774
_cell_angle_beta 119.22349018
_cell_angle_gamma 77.73051200
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2AlCo2
_chemical_formula_sum 'Tb2 Al1 Co2'
_cell_volume 93.19937138
_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 0.29658600 0.79658600 0.50000000 1
Tb Tb1 1 0.70341400 0.20341400 0.50000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.27718000 0.50000000 0.77718000 1
Co Co4 1 0.72282000 0.50000000 0.22282000 1
|
# generated using pymatgen
data_Tb2AlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02564400
_cell_length_b 5.48471200
_cell_length_c 8.44216399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2AlCo2
_chemical_formula_sum 'Tb4 Al2 Co4'
_cell_volume 186.39874230
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.50000000 0.20341400 1.0
Tb Tb1 1 0.00000000 0.50000000 0.79658600 1.0
Tb Tb2 1 0.50000000 0.00000000 0.70341400 1.0
Tb Tb3 1 0.50000000 0.00000000 0.29658600 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.50000000 0.50000000 0.50000000 1.0
Co Co6 1 0.50000000 0.27718000 0.00000000 1.0
Co Co7 1 0.50000000 0.72282000 0.00000000 1.0
Co Co8 1 0.00000000 0.77718000 0.50000000 1.0
Co Co9 1 0.00000000 0.22282000 0.50000000 1.0
|
[
[
3.7579355742396148,
3.2352066946748357,
6.865731422353877
],
[
1.089379701084504,
1.3640857485731457,
2.6968736040704826
],
[
0,
0,
0
],
[
2.176454206607152,
1.2748318794194755,
5.399512071559976
],
[
2.6708610687169676,
3.324460563828505,
4.163092954864382
]
] |
[
[
3.7378842051557886,
0,
1.4946676071846994
],
[
1.109431070168331,
4.599292443247981,
2.6467288784830436
],
[
0,
0,
5.4212085407566155
]
] |
[
65,
65,
13,
27,
27
] |
[
1,
1,
1
] | -0.37671
| 0
| 0
| 71
| 71
|
[
"Al",
"Co",
"Tb"
] |
mp-676020
|
mp-676020
|
BaCO3
|
# generated using pymatgen
data_BaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62171680
_cell_length_b 4.62171680
_cell_length_c 9.06145981
_cell_angle_alpha 70.80446823
_cell_angle_beta 70.80446823
_cell_angle_gamma 71.02264189
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCO3
_chemical_formula_sum 'Ba2 C2 O6'
_cell_volume 167.43912294
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1
C C2 1 0.70633400 0.70633400 0.26591200 1
C C3 1 0.29366600 0.29366600 0.73408800 1
O O4 1 0.50897600 0.08918400 0.80471400 1
O O5 1 0.08918400 0.50897600 0.80471400 1
O O6 1 0.29024600 0.29024600 0.59295600 1
O O7 1 0.91081600 0.49102400 0.19528600 1
O O8 1 0.49102400 0.91081600 0.19528600 1
O O9 1 0.70975400 0.70975400 0.40704400 1
|
# generated using pymatgen
data_BaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52416200
_cell_length_b 5.36917600
_cell_length_c 9.06145981
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.82360576
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCO3
_chemical_formula_sum 'Ba4 C4 O12'
_cell_volume 334.87824572
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.00000000 1.0
Ba Ba3 1 0.50000000 0.50000000 0.50000000 1.0
C C4 1 0.70633400 0.00000000 0.73408800 1.0
C C5 1 0.79366600 0.50000000 0.26591200 1.0
C C6 1 0.20633400 0.50000000 0.73408800 1.0
C C7 1 0.29366600 0.00000000 0.26591200 1.0
O O8 1 0.29908000 0.79010400 0.19528600 1.0
O O9 1 0.79908000 0.70989600 0.19528600 1.0
O O10 1 0.29024600 0.00000000 0.40704400 1.0
O O11 1 0.70092000 0.79010400 0.80471400 1.0
O O12 1 0.20092000 0.70989600 0.80471400 1.0
O O13 1 0.20975400 0.50000000 0.59295600 1.0
O O14 1 0.79908000 0.29010400 0.19528600 1.0
O O15 1 0.29908000 0.20989600 0.19528600 1.0
O O16 1 0.79024600 0.50000000 0.40704400 1.0
O O17 1 0.20092000 0.29010400 0.80471400 1.0
O O18 1 0.70092000 0.20989600 0.80471400 1.0
O O19 1 0.70975400 0.00000000 0.59295600 1.0
|
[
[
1.429107131315923,
2.1167449933494367,
7.886759623459726
],
[
2.2694415430224493,
0,
3.9213707494784513
],
[
3.9193556341783915,
1.2432320704339115,
1.240237323916985
],
[
-1.0611413715465454,
2.9902579162649627,
5.819445417391429
],
[
3.232049784501793,
2.078745187228828,
5.848975502102572
],
[
-0.10697781980435817,
3.8559304157251217,
6.025669991732581
],
[
2.815889199268319,
3.004736452019473,
3.8417897014781084
],
[
2.9651920824362046,
0.3775595709737521,
1.0340127495758349
],
[
-0.37383552186994623,
2.154744799470046,
1.2107072392058436
],
[
0.04232506336352705,
1.2287535346794014,
3.217893039830307
]
] |
[
[
4.5388830860448985,
0,
-0.8710950066541355
],
[
-1.6806688234130522,
4.233489986698874,
-0.7830587576484882
],
[
0,
0,
8.713836505611038
]
] |
[
56,
56,
6,
6,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.649855
| 4.0287
| 0.033766
| 12
| 12
|
[
"Ba",
"C",
"O"
] |
mp-1218486
|
mp-1218486
|
Sr2YTlCu2O7
|
# generated using pymatgen
data_Sr2YTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83375500
_cell_length_b 3.84736500
_cell_length_c 12.19178600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YTlCu2O7
_chemical_formula_sum 'Sr2 Y1 Tl1 Cu2 O7'
_cell_volume 179.82707332
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.48459600 0.79294100 1
Sr Sr1 1 0.50000000 0.48459600 0.20705900 1
Y Y2 1 0.50000000 0.49882700 0.50000000 1
Tl Tl3 1 0.00000000 0.93192100 0.00000000 1
Cu Cu4 1 0.00000000 0.99645200 0.63867900 1
Cu Cu5 1 0.00000000 0.99645200 0.36132100 1
O O6 1 0.50000000 0.99790400 0.61950300 1
O O7 1 0.00000000 0.49762200 0.62013300 1
O O8 1 0.50000000 0.99790400 0.38049700 1
O O9 1 0.00000000 0.49762200 0.37986700 1
O O10 1 0.50000000 0.55882900 0.00000000 1
O O11 1 0.00000000 0.99863700 0.82591400 1
O O12 1 0.00000000 0.99863700 0.17408600 1
|
# generated using pymatgen
data_Sr2YTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83375500
_cell_length_b 3.84736500
_cell_length_c 12.19178600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YTlCu2O7
_chemical_formula_sum 'Sr2 Y1 Tl1 Cu2 O7'
_cell_volume 179.82707332
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.51540400 0.79294100 1.0
Sr Sr1 1 0.50000000 0.51540400 0.20705900 1.0
Y Y2 1 0.50000000 0.50117300 0.50000000 1.0
Tl Tl3 1 0.00000000 0.06807900 0.00000000 1.0
Cu Cu4 1 0.00000000 0.00354800 0.63867900 1.0
Cu Cu5 1 0.00000000 0.00354800 0.36132100 1.0
O O6 1 0.50000000 0.00209600 0.61950300 1.0
O O7 1 0.00000000 0.50237800 0.62013300 1.0
O O8 1 0.50000000 0.00209600 0.38049700 1.0
O O9 1 0.00000000 0.50237800 0.37986700 1.0
O O10 1 0.50000000 0.44117100 0.00000000 1.0
O O11 1 0.00000000 0.00136300 0.82591400 1.0
O O12 1 0.00000000 0.00136300 0.17408600 1.0
|
[
[
1.9168774999999998,
1.86441768954,
9.667366982626001
],
[
1.9168774999999998,
1.86441768954,
2.5244190173740004
],
[
1.9168774999999998,
1.919169540855,
6.095893
],
[
-2.1954489556014454e-16,
3.585440238165,
2.1954489556014454e-16
],
[
-2.3474731256264976e-16,
3.8337145489799997,
7.7866376906940005
],
[
-2.3474731256264976e-16,
3.8337145489799997,
4.405148309306001
],
[
1.9168774999999998,
3.83930092296,
7.552848002358001
],
[
-1.1723136405170637e-16,
1.91453346603,
7.560528827538001
],
[
1.9168774999999998,
3.83930092296,
4.638937997642
],
[
-1.1723136405170637e-16,
1.91453346603,
4.631257172462
],
[
1.9168774999999998,
2.150019135585,
2.490255973616155e-16
],
[
-2.3526206177078967e-16,
3.842121041505,
10.069366742404002
],
[
-2.3526206177078967e-16,
3.842121041505,
2.1224192575960004
]
] |
[
[
3.833755,
0,
2.3474978947325806e-16
],
[
-2.355831616200778e-16,
3.847365,
2.355831616200778e-16
],
[
0,
0,
12.191786
]
] |
[
38,
38,
39,
81,
29,
29,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.248891
| 0
| 0.009973
| 25
| 25
|
[
"Cu",
"O",
"Sr",
"Tl",
"Y"
] |
mp-760506
|
mp-760506
|
PNO
|
# generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18556730
_cell_length_b 7.18556730
_cell_length_c 8.84416766
_cell_angle_alpha 53.70370129
_cell_angle_beta 53.70370129
_cell_angle_gamma 38.04559485
_symmetry_Int_Tables_number 1
_chemical_formula_structural PNO
_chemical_formula_sum 'P6 N6 O6'
_cell_volume 219.42661279
_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
P P0 1 0.00104300 0.98972200 0.25063300 1
P P1 1 0.08008400 0.60683900 0.14968000 1
P P2 1 0.60683900 0.08008400 0.64968000 1
P P3 1 0.39709800 0.92646400 0.35076700 1
P P4 1 0.92646400 0.39709800 0.85076700 1
P P5 1 0.98972200 0.00104300 0.75063300 1
N N6 1 0.15279500 0.69139200 0.22161800 1
N N7 1 0.92410600 0.27696700 0.06386600 1
N N8 1 0.71794300 0.09068800 0.43467400 1
N N9 1 0.69139200 0.15279500 0.72161800 1
N N10 1 0.27696700 0.92410600 0.56386600 1
N N11 1 0.09068800 0.71794300 0.93467400 1
O O12 1 0.29237800 0.86131000 0.28750800 1
O O13 1 0.34036600 0.22936100 0.19531600 1
O O14 1 0.22936100 0.34036600 0.69531600 1
O O15 1 0.76501500 0.65641800 0.29593900 1
O O16 1 0.65641800 0.76501500 0.79593900 1
O O17 1 0.86131000 0.29237800 0.78750800 1
|
# generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.58631200
_cell_length_b 4.68419000
_cell_length_c 8.84416766
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.76709643
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PNO
_chemical_formula_sum 'P12 N12 O12'
_cell_volume 438.85322568
_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
P P0 1 0.00461750 0.99433950 0.25063300 1.0
P P1 1 0.65653850 0.26337750 0.14968000 1.0
P P2 1 0.15653850 0.23662250 0.64968000 1.0
P P3 1 0.83821900 0.76468300 0.35076700 1.0
P P4 1 0.33821900 0.73531700 0.85076700 1.0
P P5 1 0.00461750 0.00566050 0.75063300 1.0
P P6 1 0.50461750 0.49433950 0.25063300 1.0
P P7 1 0.15653850 0.76337750 0.14968000 1.0
P P8 1 0.65653850 0.73662250 0.64968000 1.0
P P9 1 0.33821900 0.26468300 0.35076700 1.0
P P10 1 0.83821900 0.23531700 0.85076700 1.0
P P11 1 0.50461750 0.50566050 0.75063300 1.0
N N12 1 0.07790650 0.76929850 0.22161800 1.0
N N13 1 0.89946350 0.17643050 0.06386600 1.0
N N14 1 0.09568450 0.18637250 0.43467400 1.0
N N15 1 0.07790650 0.23070150 0.72161800 1.0
N N16 1 0.89946350 0.82356950 0.56386600 1.0
N N17 1 0.09568450 0.81362750 0.93467400 1.0
N N18 1 0.57790650 0.26929850 0.22161800 1.0
N N19 1 0.39946350 0.67643050 0.06386600 1.0
N N20 1 0.59568450 0.68637250 0.43467400 1.0
N N21 1 0.57790650 0.73070150 0.72161800 1.0
N N22 1 0.39946350 0.32356950 0.56386600 1.0
N N23 1 0.59568450 0.31362750 0.93467400 1.0
O O24 1 0.92315600 0.78446600 0.28750800 1.0
O O25 1 0.71513650 0.94449750 0.19531600 1.0
O O26 1 0.21513650 0.55550250 0.69531600 1.0
O O27 1 0.78928350 0.44570150 0.29593900 1.0
O O28 1 0.28928350 0.05429850 0.79593900 1.0
O O29 1 0.92315600 0.21553400 0.78750800 1.0
O O30 1 0.42315600 0.28446600 0.28750800 1.0
O O31 1 0.21513650 0.44449750 0.19531600 1.0
O O32 1 0.71513650 0.05550250 0.69531600 1.0
O O33 1 0.28928350 0.94570150 0.29593900 1.0
O O34 1 0.78928350 0.55429850 0.79593900 1.0
O O35 1 0.42315600 0.71553400 0.78750800 1.0
|
[
[
5.789682936869318,
5.06997802919675,
4.759933216148502
],
[
2.995977558620221,
1.092034031068546,
2.3168526101889
],
[
1.5736385120326755,
4.433692785722995,
6.1779956562678615
],
[
4.713881355202748,
2.176562696574138,
4.585096818094126
],
[
3.2799423593784844,
5.518221451228588,
8.44236373811287
],
[
0.4793687963263282,
1.7283192745423008,
6.039132760475162
],
[
4.786634648821329,
6.243521800608826,
4.435588184455678
],
[
2.5798940712258522,
4.912646051710109,
2.276964197522454
],
[
1.792023262500597,
5.057232942706497,
4.781742048561565
],
[
1.4759100725682295,
2.9018630459543773,
6.382951102751983
],
[
4.537065859641496,
1.57098729705566,
5.984596058805311
],
[
3.6608559507159653,
1.715574188052048,
8.459855376492696
],
[
4.852399881647259,
3.7346645574718496,
4.462952315005396
],
[
1.4503154858007308,
1.570292232034691,
2.2294174452489757
],
[
2.861367333586922,
4.911950986689139,
7.037338797020858
],
[
3.4351245783567452,
1.8888926610209555,
3.697403165252133
],
[
4.835478349635079,
5.230551415675405,
8.50174975197116
],
[
1.4069053091873935,
0.3930058028174009,
6.36528180395023
]
] |
[
[
4.442722802266898,
0,
1.4845369820824792
],
[
1.8357748062411094,
6.683317509308897,
1.8962002408408334
],
[
0,
0,
7.390060407310801
]
] |
[
15,
15,
15,
15,
15,
15,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.41476
| 3.9857
| 0.066339
| 9
| 9
|
[
"N",
"O",
"P"
] |
mp-1184101
|
mp-1184101
|
Er2TlHg
|
# generated using pymatgen
data_Er2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27725387
_cell_length_b 5.27725387
_cell_length_c 5.27725387
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2TlHg
_chemical_formula_sum 'Er2 Tl1 Hg1'
_cell_volume 103.92235127
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Er2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46316400
_cell_length_b 7.46316400
_cell_length_c 7.46316400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2TlHg
_chemical_formula_sum 'Er8 Tl4 Hg4'
_cell_volume 415.68940423
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.25000000 0.75000000 1.0
Er Er1 1 0.75000000 0.25000000 0.25000000 1.0
Er Er2 1 0.75000000 0.75000000 0.25000000 1.0
Er Er3 1 0.75000000 0.75000000 0.75000000 1.0
Er Er4 1 0.25000000 0.25000000 0.25000000 1.0
Er Er5 1 0.25000000 0.25000000 0.75000000 1.0
Er Er6 1 0.25000000 0.75000000 0.75000000 1.0
Er Er7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.570235913639741,
3.231644806156957,
7.915880804999998
],
[
1.5234119712132468,
1.0772149353856522,
2.638626934999999
],
[
0,
0,
0
],
[
3.0468239424264945,
2.154429870771304,
5.277253869999999
]
] |
[
[
4.570235913639742,
0,
2.6386269349999996
],
[
1.5234119712132461,
4.30885974154261,
2.638626934999999
],
[
0,
0,
5.277253869999999
]
] |
[
68,
68,
81,
80
] |
[
1,
1,
1
] | -0.392788
| 0
| 0.003447
| 225
| 225
|
[
"Er",
"Hg",
"Tl"
] |
mp-753195
|
mp-753195
|
Li2WS4
|
# generated using pymatgen
data_Li2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77864604
_cell_length_b 6.77864604
_cell_length_c 6.77864604
_cell_angle_alpha 126.68228744
_cell_angle_beta 126.68228744
_cell_angle_gamma 78.76961684
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2WS4
_chemical_formula_sum 'Li2 W1 S4'
_cell_volume 193.85701118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.50000000 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
W W2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.66860700 0.09351300 0.00000000 1
S S4 1 0.33139300 0.33139300 0.42490700 1
S S5 1 0.09351300 0.66860700 0.00000000 1
S S6 1 0.90648700 0.90648700 0.57509300 1
|
# generated using pymatgen
data_Li2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08285000
_cell_length_b 6.08285000
_cell_length_c 10.47845600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2WS4
_chemical_formula_sum 'Li4 W2 S8'
_cell_volume 387.71402279
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.50000000 0.00000000 0.00000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.00000000 0.50000000 0.50000000 1.0
W W4 1 0.00000000 0.00000000 0.00000000 1.0
W W5 1 0.50000000 0.50000000 0.50000000 1.0
S S6 1 0.71245300 0.28754700 0.38106000 1.0
S S7 1 0.21245300 0.21245300 0.11894000 1.0
S S8 1 0.28754700 0.71245300 0.38106000 1.0
S S9 1 0.78754700 0.78754700 0.11894000 1.0
S S10 1 0.21245300 0.78754700 0.88106000 1.0
S S11 1 0.71245300 0.71245300 0.61894000 1.0
S S12 1 0.78754700 0.21245300 0.88106000 1.0
S S13 1 0.28754700 0.28754700 0.61894000 1.0
|
[
[
2.7181026997033984,
1.285555904904116e-17,
-1.3646185368354806
],
[
4.751101135782358,
2.6303449271067514,
-4.093855609972335
],
[
0,
0,
0
],
[
2.7185539707028905,
3.5173340613561273,
1.5165676964871742
],
[
0.5594455688938916,
4.768741703186581,
-1.7659677172012558
],
[
0.3802235655061035,
0.49194289033706745,
4.655703427164307
],
[
4.4737706392129555,
1.7433610535472297,
-1.765959618997644
]
] |
[
[
5.436205399406797,
0,
-2.7292370736709612
],
[
-1.3702085272488764,
5.260689854213503,
-2.7292370726027486
],
[
0,
0,
6.778646040000001
]
] |
[
3,
3,
74,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.140887
| 2.0086
| 0.034281
| 121
| 121
|
[
"Li",
"W",
"S"
] |
mp-504640
|
mp-504640
|
U3Ni3Sb4
|
# generated using pymatgen
data_U3Ni3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12554570
_cell_length_b 8.12554570
_cell_length_c 8.12554570
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Ni3Sb4
_chemical_formula_sum 'U6 Ni6 Sb8'
_cell_volume 412.98637290
_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 0.87500000 0.25000000 0.12500000 1
U U1 1 0.62500000 0.75000000 0.37500000 1
U U2 1 0.25000000 0.12500000 0.87500000 1
U U3 1 0.75000000 0.37500000 0.62500000 1
U U4 1 0.12500000 0.87500000 0.25000000 1
U U5 1 0.37500000 0.62500000 0.75000000 1
Ni Ni6 1 0.37500000 0.25000000 0.62500000 1
Ni Ni7 1 0.12500000 0.75000000 0.87500000 1
Ni Ni8 1 0.25000000 0.62500000 0.37500000 1
Ni Ni9 1 0.75000000 0.87500000 0.12500000 1
Ni Ni10 1 0.62500000 0.37500000 0.25000000 1
Ni Ni11 1 0.87500000 0.12500000 0.75000000 1
Sb Sb12 1 0.66828900 0.50000000 0.00000000 1
Sb Sb13 1 0.50000000 0.00000000 0.66828900 1
Sb Sb14 1 0.00000000 0.66828900 0.50000000 1
Sb Sb15 1 0.83171100 0.83171100 0.83171100 1
Sb Sb16 1 0.50000000 0.00000000 0.16828900 1
Sb Sb17 1 0.16828900 0.50000000 0.00000000 1
Sb Sb18 1 0.00000000 0.16828900 0.50000000 1
Sb Sb19 1 0.33171100 0.33171100 0.33171100 1
|
# generated using pymatgen
data_U3Ni3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.38257199
_cell_length_b 9.38257199
_cell_length_c 9.38257199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Ni3Sb4
_chemical_formula_sum 'U12 Ni12 Sb16'
_cell_volume 825.97274446
_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 0.37500000 0.50000000 0.75000000 1.0
U U1 1 0.12500000 0.50000000 0.25000000 1.0
U U2 1 0.50000000 0.75000000 0.37500000 1.0
U U3 1 0.50000000 0.25000000 0.12500000 1.0
U U4 1 0.75000000 0.37500000 0.50000000 1.0
U U5 1 0.25000000 0.12500000 0.50000000 1.0
U U6 1 0.87500000 0.00000000 0.25000000 1.0
U U7 1 0.62500000 0.00000000 0.75000000 1.0
U U8 1 0.00000000 0.25000000 0.87500000 1.0
U U9 1 0.00000000 0.75000000 0.62500000 1.0
U U10 1 0.25000000 0.87500000 0.00000000 1.0
U U11 1 0.75000000 0.62500000 0.00000000 1.0
Ni Ni12 1 0.37500000 0.00000000 0.25000000 1.0
Ni Ni13 1 0.12500000 0.00000000 0.75000000 1.0
Ni Ni14 1 0.00000000 0.25000000 0.37500000 1.0
Ni Ni15 1 0.00000000 0.75000000 0.12500000 1.0
Ni Ni16 1 0.25000000 0.37500000 0.00000000 1.0
Ni Ni17 1 0.75000000 0.12500000 0.00000000 1.0
Ni Ni18 1 0.87500000 0.50000000 0.75000000 1.0
Ni Ni19 1 0.62500000 0.50000000 0.25000000 1.0
Ni Ni20 1 0.50000000 0.75000000 0.87500000 1.0
Ni Ni21 1 0.50000000 0.25000000 0.62500000 1.0
Ni Ni22 1 0.75000000 0.87500000 0.50000000 1.0
Ni Ni23 1 0.25000000 0.62500000 0.50000000 1.0
Sb Sb24 1 0.08414450 0.58414450 0.91585550 1.0
Sb Sb25 1 0.58414450 0.91585550 0.08414450 1.0
Sb Sb26 1 0.91585550 0.08414450 0.58414450 1.0
Sb Sb27 1 0.41585550 0.41585550 0.41585550 1.0
Sb Sb28 1 0.33414450 0.16585550 0.83414450 1.0
Sb Sb29 1 0.83414450 0.33414450 0.16585550 1.0
Sb Sb30 1 0.16585550 0.83414450 0.33414450 1.0
Sb Sb31 1 0.16585550 0.16585550 0.16585550 1.0
Sb Sb32 1 0.58414450 0.08414450 0.41585550 1.0
Sb Sb33 1 0.08414450 0.41585550 0.58414450 1.0
Sb Sb34 1 0.41585550 0.58414450 0.08414450 1.0
Sb Sb35 1 0.91585550 0.91585550 0.91585550 1.0
Sb Sb36 1 0.83414450 0.66585550 0.33414450 1.0
Sb Sb37 1 0.33414450 0.83414450 0.66585550 1.0
Sb Sb38 1 0.66585550 0.33414450 0.83414450 1.0
Sb Sb39 1 0.66585550 0.66585550 0.66585550 1.0
|
[
[
6.2244308386278355,
0.8293100352547685,
3.385644040690957
],
[
3.3516166054149883,
2.4879301057643035,
-0.6771288088587148
],
[
3.518941829464406e-16,
1.658620070509536,
2.0313864250000004
],
[
-1.1102230246251565e-16,
4.975860211528606,
-2.031386424999999
],
[
3.3516166054149883,
4.146550176273839,
3.385644041141286
],
[
-1.4364071166064243,
5.805170246783375,
2.031386425225164
],
[
0.47880237220214156,
4.146550176273839,
3.3856440415916125
],
[
-2.394011861010706,
5.805170246783374,
-0.6771288079580602
],
[
3.8304189776171285,
1.658620070509536,
4.739901657732898
],
[
3.83041897761713,
4.975860211528607,
0.6771288077328967
],
[
5.2668260942235525,
0.8293100352547682,
0.6771288075077333
],
[
0.47880237220214145,
2.4879301057643035,
-0.6771288084083887
],
[
-1.915209488808565,
3.3172401410190715,
4.0759551939408505
],
[
1.2705921094843557,
2.2007300888351544,
4.961217146365062
],
[
3.18580159829292,
1.116510052183917,
2.2527019127315118
],
[
1.2892347586484179,
7.933366047327542e-16,
-0.4558133203045269
],
[
3.18580159829292,
5.5179702298542255,
-1.8100709372684898
],
[
-1.915209488808565,
3.3172401410190706,
0.013182343940851361
],
[
1.2705921094843553,
4.433750193202988,
0.8984442963650627
],
[
5.1196537362655485,
3.1669007160740755e-16,
-1.8100709375716293
]
] |
[
[
7.660837955234259,
0,
-2.708515234534205
],
[
-3.83041897761713,
6.634480282038141,
-2.7085152327328976
],
[
0,
0,
8.1255457
]
] |
[
92,
92,
92,
92,
92,
92,
28,
28,
28,
28,
28,
28,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.519726
| 0
| 0
| 220
| 220
|
[
"Ni",
"Sb",
"U"
] |
mp-1189099
|
mp-1189099
|
Mo3P
|
# generated using pymatgen
data_Mo3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84761400
_cell_length_b 7.37999131
_cell_length_c 7.37999131
_cell_angle_alpha 83.80768854
_cell_angle_beta 70.82651859
_cell_angle_gamma 70.82651859
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3P
_chemical_formula_sum 'Mo12 P4'
_cell_volume 235.54280778
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.13867100 0.00304400 0.18460400 1
Mo Mo1 1 0.32631900 0.99695600 0.81539600 1
Mo Mo2 1 0.67672500 0.18460400 0.99695600 1
Mo Mo3 1 0.85828500 0.81539600 0.00304400 1
Mo Mo4 1 0.99729500 0.64522900 0.35689500 1
Mo Mo5 1 0.99942000 0.35477100 0.64310500 1
Mo Mo6 1 0.64580900 0.35689500 0.35477100 1
Mo Mo7 1 0.35747500 0.64310500 0.64522900 1
Mo Mo8 1 0.52919700 0.00333300 0.40397600 1
Mo Mo9 1 0.93650600 0.99666700 0.59602400 1
Mo Mo10 1 0.06682700 0.40397600 0.99666700 1
Mo Mo11 1 0.46747000 0.59602400 0.00333300 1
P P12 1 0.49484100 0.71204600 0.29457700 1
P P13 1 0.50146400 0.28795400 0.70542300 1
P P14 1 0.21058100 0.29457700 0.28795400 1
P P15 1 0.79311300 0.70542300 0.71204600 1
|
# generated using pymatgen
data_Mo3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85793400
_cell_length_b 9.85793400
_cell_length_c 4.84761400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3P
_chemical_formula_sum 'Mo24 P8'
_cell_volume 471.08561546
_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
Mo Mo0 1 0.59078000 0.40617600 0.26750500 1.0
Mo Mo1 1 0.40922000 0.59382400 0.26750500 1.0
Mo Mo2 1 0.90617600 0.90922000 0.23249500 1.0
Mo Mo3 1 0.09382400 0.09078000 0.23249500 1.0
Mo Mo4 1 0.35583300 0.99893800 0.00164300 1.0
Mo Mo5 1 0.64416700 0.00106200 0.00164300 1.0
Mo Mo6 1 0.49893800 0.14416700 0.49835700 1.0
Mo Mo7 1 0.50106200 0.85583300 0.49835700 1.0
Mo Mo8 1 0.70032150 0.29634550 0.76714850 1.0
Mo Mo9 1 0.29967850 0.70365450 0.76714850 1.0
Mo Mo10 1 0.79634550 0.79967850 0.73285150 1.0
Mo Mo11 1 0.20365450 0.20032150 0.73285150 1.0
Mo Mo12 1 0.09078000 0.90617600 0.76750500 1.0
Mo Mo13 1 0.90922000 0.09382400 0.76750500 1.0
Mo Mo14 1 0.40617600 0.40922000 0.73249500 1.0
Mo Mo15 1 0.59382400 0.59078000 0.73249500 1.0
Mo Mo16 1 0.85583300 0.49893800 0.50164300 1.0
Mo Mo17 1 0.14416700 0.50106200 0.50164300 1.0
Mo Mo18 1 0.99893800 0.64416700 0.99835700 1.0
Mo Mo19 1 0.00106200 0.35583300 0.99835700 1.0
Mo Mo20 1 0.20032150 0.79634550 0.26714850 1.0
Mo Mo21 1 0.79967850 0.20365450 0.26714850 1.0
Mo Mo22 1 0.29634550 0.29967850 0.23285150 1.0
Mo Mo23 1 0.70365450 0.70032150 0.23285150 1.0
P P24 1 0.29126550 0.99668850 0.50184750 1.0
P P25 1 0.70873450 0.00331150 0.50184750 1.0
P P26 1 0.49668850 0.20873450 0.99815250 1.0
P P27 1 0.50331150 0.79126550 0.99815250 1.0
P P28 1 0.79126550 0.49668850 0.00184750 1.0
P P29 1 0.20873450 0.50331150 0.00184750 1.0
P P30 1 0.99668850 0.70873450 0.49815250 1.0
P P31 1 0.00331150 0.29126550 0.49815250 1.0
|
[
[
5.380913123850554,
6.949393436285748,
3.2334160677844794
],
[
3.9368064670406224,
0.02121854286453378,
7.386513720967755
],
[
3.3608506005979417,
5.683809125351223,
8.526154742317303
],
[
1.0575582660683849,
1.2868028537990586,
0.390196699866118
],
[
3.7691730446081366,
2.472970982455124,
3.9444911729786925
],
[
3.113932244832173,
4.497640996695157,
5.828879489468144
],
[
6.0483493163578865,
4.482835416851442,
4.721326602598551
],
[
5.383387916482935,
2.4877765622988397,
6.633685094978659
],
[
2.5877057422288425,
6.947378929423773,
3.8811311396913477
],
[
2.1480397427846665,
0.023233049726508876,
5.145563945102161
],
[
5.652499277110693,
4.154652034261067,
9.320869335237514
],
[
3.3478836954333016,
2.8159599448892143,
1.1887168109046335
],
[
1.6234226565818712,
2.0072156018442406,
2.7384689198579495
],
[
5.261559903747704,
4.963396377306042,
7.035554503399052
],
[
3.9110260431093207,
4.917230014168129,
3.4850320277437516
],
[
2.9401244328280947,
2.0533819649821523,
6.27722737203444
]
] |
[
[
4.578709486014141,
0,
1.5920995369888529
],
[
2.28935474276461,
6.970611979150282,
0.7960497682829185
],
[
0,
0,
7.379991310196057
]
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.348995
| 0
| 0.000919
| 82
| 82
|
[
"Mo",
"P"
] |
mp-753031
|
mp-753031
|
LiCu5F12
|
# generated using pymatgen
data_LiCu5F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72961393
_cell_length_b 4.72961393
_cell_length_c 9.10812800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.93187946
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu5F12
_chemical_formula_sum 'Li1 Cu5 F12'
_cell_volume 203.71502630
_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
Cu Cu1 1 0.00000000 0.00000000 0.32759900 1
Cu Cu2 1 0.00000000 0.00000000 0.67240100 1
Cu Cu3 1 0.50000000 0.50000000 0.16355200 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.50000000 0.50000000 0.83644800 1
F F6 1 0.19165500 0.19165500 0.50000000 1
F F7 1 0.19808600 0.19808600 0.17102300 1
F F8 1 0.19808600 0.19808600 0.82897700 1
F F9 1 0.69201200 0.30798800 0.33212200 1
F F10 1 0.69201200 0.30798800 0.66787800 1
F F11 1 0.68997300 0.31002700 0.00000000 1
F F12 1 0.31002700 0.68997300 0.00000000 1
F F13 1 0.30798800 0.69201200 0.33212200 1
F F14 1 0.30798800 0.69201200 0.66787800 1
F F15 1 0.80191400 0.80191400 0.17102300 1
F F16 1 0.80191400 0.80191400 0.82897700 1
F F17 1 0.80834500 0.80834500 0.50000000 1
|
# generated using pymatgen
data_LiCu5F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63407000
_cell_length_b 6.74285600
_cell_length_c 9.10812800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu5F12
_chemical_formula_sum 'Li2 Cu10 F24'
_cell_volume 407.43005218
_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 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.32759900 1.0
Cu Cu3 1 0.00000000 0.00000000 0.67240100 1.0
Cu Cu4 1 0.50000000 0.00000000 0.16355200 1.0
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.00000000 0.83644800 1.0
Cu Cu7 1 0.50000000 0.50000000 0.32759900 1.0
Cu Cu8 1 0.50000000 0.50000000 0.67240100 1.0
Cu Cu9 1 0.00000000 0.50000000 0.16355200 1.0
Cu Cu10 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.83644800 1.0
F F12 1 0.19165500 0.00000000 0.50000000 1.0
F F13 1 0.19808600 0.00000000 0.17102300 1.0
F F14 1 0.19808600 0.00000000 0.82897700 1.0
F F15 1 0.50000000 0.80798800 0.33212200 1.0
F F16 1 0.50000000 0.80798800 0.66787800 1.0
F F17 1 0.50000000 0.81002700 0.00000000 1.0
F F18 1 0.50000000 0.18997300 0.00000000 1.0
F F19 1 0.50000000 0.19201200 0.33212200 1.0
F F20 1 0.50000000 0.19201200 0.66787800 1.0
F F21 1 0.80191400 0.00000000 0.17102300 1.0
F F22 1 0.80191400 0.00000000 0.82897700 1.0
F F23 1 0.80834500 0.00000000 0.50000000 1.0
F F24 1 0.69165500 0.50000000 0.50000000 1.0
F F25 1 0.69808600 0.50000000 0.17102300 1.0
F F26 1 0.69808600 0.50000000 0.82897700 1.0
F F27 1 0.00000000 0.30798800 0.33212200 1.0
F F28 1 0.00000000 0.30798800 0.66787800 1.0
F F29 1 0.00000000 0.31002700 0.00000000 1.0
F F30 1 0.00000000 0.68997300 0.00000000 1.0
F F31 1 0.00000000 0.69201200 0.33212200 1.0
F F32 1 0.00000000 0.69201200 0.66787800 1.0
F F33 1 0.30191400 0.50000000 0.17102300 1.0
F F34 1 0.30191400 0.50000000 0.82897700 1.0
F F35 1 0.30834500 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
6.124314375328001
],
[
0,
0,
2.983813624672
],
[
2.326346577522981,
2.364494191218838,
7.618475449344
],
[
2.326346577522981,
2.364494191218838,
4.554064
],
[
2.326346577522981,
2.364494191218838,
1.4896525506560008
],
[
0.8917119066303337,
0.9063342684360927,
4.554064
],
[
0.9216333763104345,
0.9367463927235495,
7.550428625056
],
[
0.9216333763104345,
0.9367463927235495,
1.5576993749440005
],
[
1.403434235755346,
3.272516708507461,
6.083118312384
],
[
1.403434235755346,
3.272516708507461,
3.025009687616001
],
[
1.4132347600187476,
3.2628743011956707,
9.108128
],
[
3.2394583950272144,
1.4661140812420055,
9.108128
],
[
3.249258919290616,
1.4564716739302148,
6.083118312384
],
[
3.249258919290616,
1.4564716739302148,
3.025009687616001
],
[
3.7310597787355277,
3.7922419897141264,
7.550428625056001
],
[
3.7310597787355277,
3.7922419897141264,
1.5576993749439998
],
[
3.7609812484156278,
3.822654114001583,
4.5540639999999994
]
] |
[
[
4.72961393,
0,
2.896053280288617e-16
],
[
-0.07692077495403814,
4.728988382437676,
2.896053280288617e-16
],
[
0,
0,
9.108128
]
] |
[
3,
29,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.961753
| 0
| 0
| 65
| 65
|
[
"Cu",
"F",
"Li"
] |
mp-1226728
|
mp-1226728
|
CdAg
|
# generated using pymatgen
data_CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12337862
_cell_length_b 3.12337862
_cell_length_c 4.80569500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 122.89470637
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAg
_chemical_formula_sum 'Cd1 Ag1'
_cell_volume 39.36535123
_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
Cd Cd0 1 0.33517300 0.66482700 0.50000000 1
Ag Ag1 1 0.66482700 0.33517300 0.00000000 1
|
# generated using pymatgen
data_CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98573800
_cell_length_b 5.48701600
_cell_length_c 4.80569500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAg
_chemical_formula_sum 'Cd2 Ag2'
_cell_volume 78.73070251
_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 0.50000000 0.16482700 0.50000000 1.0
Cd Cd1 1 0.00000000 0.66482700 0.50000000 1.0
Ag Ag2 1 0.00000000 0.33517300 0.00000000 1.0
Ag Ag3 1 0.50000000 0.83517300 0.00000000 1.0
|
[
[
1.4928690004853105,
0.9044083865443557,
2.4028475000000005
],
[
-9.047459091538318e-17,
1.839099614403171,
4.805695
]
] |
[
[
2.9857380009706205,
0,
8.457907391342386e-16
],
[
-1.4928690004853102,
2.743508000947527,
1.9125178147541385e-16
],
[
0,
0,
4.805695
]
] |
[
48,
47
] |
[
1,
1,
1
] | -0.043693
| 0
| 0.019876
| 38
| 38
|
[
"Ag",
"Cd"
] |
mp-1218064
|
mp-1218064
|
TaAlFe
|
# generated using pymatgen
data_TaAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90181612
_cell_length_b 4.95050001
_cell_length_c 8.04999300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.33139865
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAlFe
_chemical_formula_sum 'Ta4 Al4 Fe4'
_cell_volume 168.60569041
_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 0.66976200 0.33487400 0.55343800 1
Ta Ta1 1 0.33378500 0.66689700 0.43016300 1
Ta Ta2 1 0.33378500 0.66689700 0.06983700 1
Ta Ta3 1 0.66976200 0.33487400 0.94656200 1
Al Al4 1 0.98726100 0.99362100 0.49207100 1
Al Al5 1 0.98726100 0.99362100 0.00792900 1
Al Al6 1 0.17950600 0.34736500 0.75000000 1
Al Al7 1 0.17950000 0.83213000 0.75000000 1
Fe Fe8 1 0.67030200 0.83518000 0.75000000 1
Fe Fe9 1 0.82406600 0.65213800 0.25000000 1
Fe Fe10 1 0.82404600 0.17190100 0.25000000 1
Fe Fe11 1 0.34096300 0.17050200 0.25000000 1
|
# generated using pymatgen
data_TaAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95050001
_cell_length_b 8.46170062
_cell_length_c 8.04999300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAlFe
_chemical_formula_sum 'Ta8 Al8 Fe8'
_cell_volume 337.21138141
_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
Ta Ta0 1 0.50000000 0.16511200 0.19656200 1.0
Ta Ta1 1 0.50000000 0.83310050 0.31983700 1.0
Ta Ta2 1 0.50000000 0.83310050 0.68016300 1.0
Ta Ta3 1 0.50000000 0.16511200 0.80343800 1.0
Ta Ta4 1 0.00000000 0.66511200 0.19656200 1.0
Ta Ta5 1 0.00000000 0.33310050 0.31983700 1.0
Ta Ta6 1 0.00000000 0.33310050 0.68016300 1.0
Ta Ta7 1 0.00000000 0.66511200 0.80343800 1.0
Al Al8 1 0.50000000 0.50636250 0.25792900 1.0
Al Al9 1 0.50000000 0.50636250 0.74207100 1.0
Al Al10 1 0.74238100 0.91024000 0.00000000 1.0
Al Al11 1 0.25761900 0.91024000 0.00000000 1.0
Al Al12 1 0.00000000 0.00636250 0.25792900 1.0
Al Al13 1 0.00000000 0.00636250 0.74207100 1.0
Al Al14 1 0.24238100 0.41024000 0.00000000 1.0
Al Al15 1 0.75761900 0.41024000 0.00000000 1.0
Fe Fe16 1 0.50000000 0.66484200 0.00000000 1.0
Fe Fe17 1 0.25988800 0.08796000 0.50000000 1.0
Fe Fe18 1 0.74011200 0.08796000 0.50000000 1.0
Fe Fe19 1 0.50000000 0.32951150 0.50000000 1.0
Fe Fe20 1 0.00000000 0.16484200 0.00000000 1.0
Fe Fe21 1 0.75988800 0.58796000 0.50000000 1.0
Fe Fe22 1 0.24011200 0.58796000 0.50000000 1.0
Fe Fe23 1 0.00000000 0.82951150 0.50000000 1.0
|
[
[
0.043904190610626934,
2.8420371777067466,
4.455172025934001
],
[
2.468791689012655,
1.4233943882237114,
3.462809138859001
],
[
2.468791689012655,
1.4233943882237114,
0.562187361141001
],
[
0.043904190610626934,
2.8420371777067466,
7.619817474066001
],
[
4.855100233867721,
0.027176410063590457,
3.9611681055030017
],
[
4.855100233867721,
0.027176410063590457,
0.0638283944970014
],
[
1.2994799027974773,
0.7172649397585318,
6.037494750000001
],
[
2.511256462580595,
2.7887013364467244,
6.037494750000002
],
[
3.6977353547237315,
0.7045270657963368,
6.037494750000002
],
[
1.2076065927694324,
3.538368590279502,
2.0124982500000015
],
[
0.00708644857421441,
1.4863915287217497,
2.0124982500000006
],
[
-1.156725133313987,
3.5446371112800192,
2.0124982500000006
]
] |
[
[
4.901643869551157,
0,
1.388522700267992e-15
],
[
-2.4018945659700126,
4.273020450250102,
3.001496710683449e-16
],
[
0,
0,
8.049993
]
] |
[
73,
73,
73,
73,
13,
13,
13,
13,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.325543
| 0
| 0.068183
| 38
| 38
|
[
"Al",
"Fe",
"Ta"
] |
mp-672292
|
mp-672292
|
Gd3Se4
|
# generated using pymatgen
data_Gd3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58828433
_cell_length_b 7.58828433
_cell_length_c 7.58828433
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3Se4
_chemical_formula_sum 'Gd6 Se8'
_cell_volume 336.36352503
_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 0.25000000 0.12500000 0.87500000 1
Gd Gd1 1 0.12500000 0.87500000 0.25000000 1
Gd Gd2 1 0.75000000 0.37500000 0.62500000 1
Gd Gd3 1 0.87500000 0.25000000 0.12500000 1
Gd Gd4 1 0.62500000 0.75000000 0.37500000 1
Gd Gd5 1 0.37500000 0.62500000 0.75000000 1
Se Se6 1 0.14795300 0.50000000 0.00000000 1
Se Se7 1 0.35204700 0.35204700 0.35204700 1
Se Se8 1 0.64795300 0.50000000 0.00000000 1
Se Se9 1 0.50000000 0.00000000 0.64795300 1
Se Se10 1 0.50000000 0.00000000 0.14795300 1
Se Se11 1 0.00000000 0.64795300 0.50000000 1
Se Se12 1 0.85204700 0.85204700 0.85204700 1
Se Se13 1 0.00000000 0.14795300 0.50000000 1
|
# generated using pymatgen
data_Gd3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76219600
_cell_length_b 8.76219600
_cell_length_c 8.76219600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3Se4
_chemical_formula_sum 'Gd12 Se16'
_cell_volume 672.72705045
_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
Gd Gd0 1 0.50000000 0.75000000 0.37500000 1.0
Gd Gd1 1 0.75000000 0.37500000 0.50000000 1.0
Gd Gd2 1 0.50000000 0.25000000 0.12500000 1.0
Gd Gd3 1 0.37500000 0.50000000 0.75000000 1.0
Gd Gd4 1 0.12500000 0.50000000 0.25000000 1.0
Gd Gd5 1 0.25000000 0.12500000 0.50000000 1.0
Gd Gd6 1 0.00000000 0.25000000 0.87500000 1.0
Gd Gd7 1 0.25000000 0.87500000 0.00000000 1.0
Gd Gd8 1 0.00000000 0.75000000 0.62500000 1.0
Gd Gd9 1 0.87500000 0.00000000 0.25000000 1.0
Gd Gd10 1 0.62500000 0.00000000 0.75000000 1.0
Gd Gd11 1 0.75000000 0.62500000 0.00000000 1.0
Se Se12 1 0.82397650 0.32397650 0.17602350 1.0
Se Se13 1 0.17602350 0.17602350 0.17602350 1.0
Se Se14 1 0.07397650 0.57397650 0.92602350 1.0
Se Se15 1 0.57397650 0.92602350 0.07397650 1.0
Se Se16 1 0.32397650 0.17602350 0.82397650 1.0
Se Se17 1 0.92602350 0.07397650 0.57397650 1.0
Se Se18 1 0.42602350 0.42602350 0.42602350 1.0
Se Se19 1 0.17602350 0.82397650 0.32397650 1.0
Se Se20 1 0.32397650 0.82397650 0.67602350 1.0
Se Se21 1 0.67602350 0.67602350 0.67602350 1.0
Se Se22 1 0.57397650 0.07397650 0.42602350 1.0
Se Se23 1 0.07397650 0.42602350 0.57397650 1.0
Se Se24 1 0.82397650 0.67602350 0.32397650 1.0
Se Se25 1 0.42602350 0.57397650 0.07397650 1.0
Se Se26 1 0.92602350 0.92602350 0.92602350 1.0
Se Se27 1 0.67602350 0.32397650 0.82397650 1.0
|
[
[
2.6899021466868297e-16,
1.5489520525951883,
1.8970710824999992
],
[
3.1300075965406657,
3.872380131487969,
3.1617851370093564
],
[
4.440892098500626e-16,
4.646856157785563,
-1.897071082500001
],
[
5.812871250718381,
0.7744760262975938,
3.1617851365888052
],
[
3.130007596540666,
2.323428078892782,
-0.6323570279906432
],
[
-1.3414318270888566,
5.421332184083157,
1.897071082710275
],
[
-1.7885757694518096,
3.0979041051903753,
-0.14200462324314256
],
[
1.0585006032708142,
6.195808210380751,
3.4199056876752447
],
[
-1.7885757694518096,
3.0979041051903753,
3.6521375417568573
],
[
1.259325467816402,
2.181215693039912,
4.684619742643765
],
[
3.0479012372682113,
5.279119798230288,
-1.638950532636603
],
[
3.0479012372682117,
0.9166884121504631,
2.1551916323633975
],
[
1.0585006032708149,
2.590605303315385e-16,
-0.3742364773247549
],
[
1.259325467816402,
4.014592517340838,
0.8904775776437646
]
] |
[
[
7.154303077807238,
0,
-2.52942811112147
],
[
-3.5771515389036193,
6.195808210380751,
-2.529428109439265
],
[
0,
0,
7.58828433
]
] |
[
64,
64,
64,
64,
64,
64,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -2.139364
| 0
| 0.010728
| 220
| 220
|
[
"Gd",
"Se"
] |
mp-980014
|
mp-980014
|
TmTh3
|
# generated using pymatgen
data_TmTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03714200
_cell_length_b 5.03714200
_cell_length_c 5.03714200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmTh3
_chemical_formula_sum 'Tm1 Th3'
_cell_volume 127.80639416
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.50000000 1
Th Th1 1 0.50000000 0.00000000 0.00000000 1
Th Th2 1 0.00000000 0.50000000 0.00000000 1
Th Th3 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_TmTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03714200
_cell_length_b 5.03714200
_cell_length_c 5.03714200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmTh3
_chemical_formula_sum 'Tm1 Th3'
_cell_volume 127.80639416
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.50000000 1.0
Th Th1 1 0.50000000 0.00000000 0.00000000 1.0
Th Th2 1 0.00000000 0.50000000 0.00000000 1.0
Th Th3 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.518571,
2.518571,
2.5185710000000006
],
[
2.518571,
0,
1.5421799567876744e-16
],
[
-1.5421799567876744e-16,
2.518571,
1.5421799567876744e-16
],
[
0,
0,
2.518571
]
] |
[
[
5.037142,
0,
3.084359913575349e-16
],
[
-3.084359913575349e-16,
5.037142,
3.084359913575349e-16
],
[
0,
0,
5.037142
]
] |
[
69,
90,
90,
90
] |
[
1,
1,
1
] | 0.033377
| 0
| 0.033377
| 221
| 221
|
[
"Tm",
"Th"
] |
mp-568346
|
mp-568346
|
HfBrN
|
# generated using pymatgen
data_HfBrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58202600
_cell_length_b 4.12194700
_cell_length_c 9.05320900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBrN
_chemical_formula_sum 'Hf2 Br2 N2'
_cell_volume 133.66991862
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.00000000 0.09539000 1
Hf Hf1 1 0.00000000 0.50000000 0.90461000 1
Br Br2 1 0.50000000 0.50000000 0.67344300 1
Br Br3 1 0.00000000 0.00000000 0.32655700 1
N N4 1 0.50000000 0.50000000 0.03270500 1
N N5 1 0.00000000 0.00000000 0.96729500 1
|
# generated using pymatgen
data_HfBrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58202600
_cell_length_b 4.12194700
_cell_length_c 9.05320900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBrN
_chemical_formula_sum 'Hf2 Br2 N2'
_cell_volume 133.66991862
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.00000000 0.09539000 1.0
Hf Hf1 1 0.00000000 0.50000000 0.90461000 1.0
Br Br2 1 0.50000000 0.50000000 0.67344300 1.0
Br Br3 1 0.00000000 0.00000000 0.32655700 1.0
N N4 1 0.50000000 0.50000000 0.03270500 1.0
N N5 1 0.00000000 0.00000000 0.96729500 1.0
|
[
[
1.791013,
0,
0.8635856065100002
],
[
-1.2619822999512586e-16,
2.0609735,
8.18962339349
],
[
1.7910129999999997,
2.0609735,
6.096820228587001
],
[
0,
0,
2.956388771413
],
[
1.7910129999999997,
2.0609735,
0.29608520034500024
],
[
0,
0,
8.757123799655
]
] |
[
[
3.582026,
0,
2.1933583376812984e-16
],
[
-2.523964599902517e-16,
4.121947,
2.523964599902517e-16
],
[
0,
0,
9.053209
]
] |
[
72,
72,
35,
35,
7,
7
] |
[
1,
1,
1
] | -2.0062
| 2.1298
| 0
| 59
| 59
|
[
"Hf",
"Br",
"N"
] |
mp-625320
|
mp-625320
|
Al(HO)3
|
# generated using pymatgen
data_Al(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06290200
_cell_length_b 5.14666669
_cell_length_c 5.59663896
_cell_angle_alpha 64.62146756
_cell_angle_beta 64.60593928
_cell_angle_gamma 61.43879846
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al(HO)3
_chemical_formula_sum 'Al2 H6 O6'
_cell_volume 111.02131559
_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 0.32521400 0.33310500 0.00670500 1
Al Al1 1 0.67478600 0.66689500 0.99329500 1
H H2 1 0.49747200 0.84620400 0.40525900 1
H H3 1 0.50252800 0.15379600 0.59474100 1
H H4 1 0.15273200 0.62530300 0.36684900 1
H H5 1 0.84726800 0.37469700 0.63315100 1
H H6 1 0.89303400 0.13613500 0.22861900 1
H H7 1 0.10696600 0.86386500 0.77138100 1
O O8 1 0.56586400 0.93617700 0.20747900 1
O O9 1 0.43413600 0.06382300 0.79252100 1
O O10 1 0.31234000 0.55433100 0.20929400 1
O O11 1 0.68766000 0.44566900 0.79070600 1
O O12 1 0.91984200 0.31375300 0.22323200 1
O O13 1 0.08015800 0.68624700 0.77676800 1
|
# generated using pymatgen
data_Al(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06290200
_cell_length_b 5.14666669
_cell_length_c 5.59663896
_cell_angle_alpha 64.62146756
_cell_angle_beta 64.60593928
_cell_angle_gamma 61.43879846
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al(HO)3
_chemical_formula_sum 'Al2 H6 O6'
_cell_volume 111.02131544
_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 0.32521400 0.33310500 0.00670500 1.0
Al Al1 1 0.67478600 0.66689500 0.99329500 1.0
H H2 1 0.49747200 0.84620400 0.40525900 1.0
H H3 1 0.50252800 0.15379600 0.59474100 1.0
H H4 1 0.15273200 0.62530300 0.36684900 1.0
H H5 1 0.84726800 0.37469700 0.63315100 1.0
H H6 1 0.89303400 0.13613500 0.22861900 1.0
H H7 1 0.10696600 0.86386500 0.77138100 1.0
O O8 1 0.56586400 0.93617700 0.20747900 1.0
O O9 1 0.43413600 0.06382300 0.79252100 1.0
O O10 1 0.31234000 0.55433100 0.20929400 1.0
O O11 1 0.68766000 0.44566900 0.79070600 1.0
O O12 1 0.91984200 0.31375300 0.22323200 1.0
O O13 1 0.08015800 0.68624700 0.77676800 1.0
|
[
[
2.0459385175850247,
1.4447421918832055,
1.4784020775506315
],
[
4.204432287306892,
2.8924553640922546,
8.495263387581776
],
[
3.694085154955326,
3.670153920656658,
5.2147848488595985
],
[
2.5562856499365907,
0.6670436353188018,
4.758880616272808
],
[
1.7469666925820582,
2.7120626433441233,
3.7640513516709357
],
[
4.503404112309859,
1.625134912631337,
6.2096141134614715
],
[
4.31274070821299,
0.5904443892827193,
3.5187303266120877
],
[
1.9376300966789262,
3.746753166692741,
6.454935138520319
],
[
4.157744248078665,
4.060384596360438,
4.4548395127657425
],
[
2.092626556813252,
0.27681295961502184,
5.518825952366665
],
[
2.3579744597982444,
2.4042430584014327,
3.072257823222145
],
[
3.8923963450936725,
1.9329544975740272,
6.901407641910262
],
[
4.7331558815494805,
1.3608087447799686,
3.938583901892032
],
[
1.5172149233424364,
2.9763888111954917,
6.035081563240375
]
] |
[
[
4.573723150234086,
0,
2.1711824443415138
],
[
1.6766476546578308,
4.33719755597546,
2.205844060790893
],
[
0,
0,
5.59663896
]
] |
[
13,
13,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.012096
| 4.6653
| 0.049211
| 2
| 2
|
[
"Al",
"H",
"O"
] |
mp-11155
|
mp-11155
|
NdMgGa
|
# generated using pymatgen
data_NdMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48325841
_cell_length_b 7.48325841
_cell_length_c 4.54102600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000359
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMgGa
_chemical_formula_sum 'Nd3 Mg3 Ga3'
_cell_volume 220.22473136
_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 0.42277000 0.00000000 1
Nd Nd1 1 0.57723000 0.57723000 0.00000000 1
Nd Nd2 1 0.42277000 0.00000000 0.00000000 1
Mg Mg3 1 0.00000000 0.75723100 0.50000000 1
Mg Mg4 1 0.24276900 0.24276900 0.50000000 1
Mg Mg5 1 0.75723100 0.00000000 0.50000000 1
Ga Ga6 1 0.66666700 0.33333300 0.50000000 1
Ga Ga7 1 0.33333300 0.66666700 0.50000000 1
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_NdMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48325841
_cell_length_b 7.48325841
_cell_length_c 4.54102600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMgGa
_chemical_formula_sum 'Nd3 Mg3 Ga3'
_cell_volume 220.22473956
_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 0.42277000 0.00000000 1.0
Nd Nd1 1 0.57723000 0.57723000 0.00000000 1.0
Nd Nd2 1 0.42277000 0.00000000 0.00000000 1.0
Mg Mg3 1 0.00000000 0.75723100 0.50000000 1.0
Mg Mg4 1 0.24276900 0.24276900 0.50000000 1.0
Mg Mg5 1 0.75723100 0.00000000 0.50000000 1.0
Ga Ga6 1 0.66666667 0.33333333 0.50000000 1.0
Ga Ga7 1 0.33333333 0.66666667 0.50000000 1.0
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.481177320510759e-15,
6.480691651703076,
-0.577931640941523
],
[
1.048967335792334e-15,
2.73984200959051,
-1.5818484073266894
],
[
4.541026000000001,
3.7408496421125674,
2.159780860393768
],
[
2.2705130000000024,
6.480691651703075,
1.9249264501254877
],
[
2.2705130000000016,
4.9073806201107715,
-2.8332773170480317
],
[
2.2705130000000002,
1.5733110315923056,
0.9083516790481004
],
[
2.2705130000000007,
2.160230550567692,
3.7416293403542595
],
[
2.2705130000000016,
4.320461101135384,
2.707085178339645e-7
],
[
0,
0,
0
]
] |
[
[
4.541026,
0,
2.780576477872454e-16
],
[
2.481177320510759e-15,
6.480691651703076,
-3.741628798937223
],
[
0,
0,
7.48325841
]
] |
[
60,
60,
60,
12,
12,
12,
31,
31,
31
] |
[
1,
1,
1
] | -0.488784
| 0
| 0
| 189
| 189
|
[
"Nd",
"Mg",
"Ga"
] |
mp-19818
|
mp-19818
|
Dy3PbC
|
# generated using pymatgen
data_Dy3PbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91555200
_cell_length_b 4.91555200
_cell_length_c 4.91555200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3PbC
_chemical_formula_sum 'Dy3 Pb1 C1'
_cell_volume 118.77276973
_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 0.50000000 1
Dy Dy1 1 0.00000000 0.50000000 0.50000000 1
Dy Dy2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Dy3PbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91555200
_cell_length_b 4.91555200
_cell_length_c 4.91555200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3PbC
_chemical_formula_sum 'Dy3 Pb1 C1'
_cell_volume 118.77276973
_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 0.50000000 1.0
Dy Dy1 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.457776,
0,
2.457776
],
[
-1.5049537557105927e-16,
2.457776,
2.457776
],
[
2.457776,
2.457776,
3.0099075114211854e-16
],
[
0,
0,
0
],
[
2.457776,
2.457776,
2.4577760000000004
]
] |
[
[
4.915552,
0,
3.0099075114211854e-16
],
[
-3.0099075114211854e-16,
4.915552,
3.0099075114211854e-16
],
[
0,
0,
4.915552
]
] |
[
66,
66,
66,
82,
6
] |
[
1,
1,
1
] | -0.539107
| 0
| 0
| 221
| 221
|
[
"C",
"Dy",
"Pb"
] |
mp-753013
|
mp-753013
|
Co3TeO8
|
# generated using pymatgen
data_Co3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94250797
_cell_length_b 5.94250797
_cell_length_c 5.94250829
_cell_angle_alpha 60.02668160
_cell_angle_beta 60.02668160
_cell_angle_gamma 60.02667745
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3TeO8
_chemical_formula_sum 'Co3 Te1 O8'
_cell_volume 148.47622856
_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
Co Co0 1 0.50000000 0.00000000 0.50000000 1
Co Co1 1 0.50000000 0.50000000 0.00000000 1
Co Co2 1 0.00000000 0.50000000 0.50000000 1
Te Te3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.25697700 0.76682300 0.76682300 1
O O5 1 0.76682300 0.76682300 0.25697700 1
O O6 1 0.76682300 0.25697700 0.76682300 1
O O7 1 0.27696300 0.27696300 0.27696300 1
O O8 1 0.72303700 0.72303700 0.72303700 1
O O9 1 0.23317700 0.74302300 0.23317700 1
O O10 1 0.23317700 0.23317700 0.74302300 1
O O11 1 0.74302300 0.23317700 0.23317700 1
|
# generated using pymatgen
data_Co3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94490427
_cell_length_b 5.94490427
_cell_length_c 14.55317686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3TeO8
_chemical_formula_sum 'Co9 Te3 O24'
_cell_volume 445.42867324
_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
Co Co0 1 0.50000000 0.50000000 0.00000000 1.0
Co Co1 1 0.16666667 0.33333333 0.33333333 1.0
Co Co2 1 0.00000000 0.50000000 0.00000000 1.0
Co Co3 1 0.16666667 0.83333333 0.33333333 1.0
Co Co4 1 0.83333333 0.66666667 0.66666667 1.0
Co Co5 1 0.66666667 0.83333333 0.33333333 1.0
Co Co6 1 0.83333333 0.16666667 0.66666667 1.0
Co Co7 1 0.50000000 0.00000000 0.00000000 1.0
Co Co8 1 0.33333333 0.16666667 0.66666667 1.0
Te Te9 1 0.00000000 0.00000000 0.00000000 1.0
Te Te10 1 0.66666667 0.33333333 0.33333333 1.0
Te Te11 1 0.33333333 0.66666667 0.66666667 1.0
O O12 1 0.99343600 0.49671800 0.26354100 1.0
O O13 1 0.50328200 0.00656400 0.26354100 1.0
O O14 1 0.50328200 0.49671800 0.26354100 1.0
O O15 1 0.33333333 0.66666667 0.94362967 1.0
O O16 1 0.33333333 0.66666667 0.38970367 1.0
O O17 1 0.16338467 0.83661533 0.06979233 1.0
O O18 1 0.16338467 0.32676933 0.06979233 1.0
O O19 1 0.67323067 0.83661533 0.06979233 1.0
O O20 1 0.66010267 0.83005133 0.59687433 1.0
O O21 1 0.16994867 0.33989733 0.59687433 1.0
O O22 1 0.16994867 0.83005133 0.59687433 1.0
O O23 1 0.00000000 0.00000000 0.27696300 1.0
O O24 1 0.00000000 0.00000000 0.72303700 1.0
O O25 1 0.83005133 0.16994867 0.40312567 1.0
O O26 1 0.83005133 0.66010267 0.40312567 1.0
O O27 1 0.33989733 0.16994867 0.40312567 1.0
O O28 1 0.32676933 0.16338467 0.93020767 1.0
O O29 1 0.83661533 0.67323067 0.93020767 1.0
O O30 1 0.83661533 0.16338467 0.93020767 1.0
O O31 1 0.66666667 0.33333333 0.61029633 1.0
O O32 1 0.66666667 0.33333333 0.05637033 1.0
O O33 1 0.49671800 0.50328200 0.73645900 1.0
O O34 1 0.49671800 0.99343600 0.73645900 1.0
O O35 1 0.00656400 0.50328200 0.73645900 1.0
|
[
[
0.8574963463723301,
2.4268337697275078,
4.455682692774079
],
[
3.431369328850627,
2.4268337697275078,
2.968857095548159
],
[
2.5738729824782967,
7.436858711279387e-17,
4.455682692774079
],
[
0,
0,
0
],
[
2.474614976411899,
3.606386616168484,
4.283854552211442
],
[
1.6002328119868052,
1.1317636358475025,
5.799958719097937
],
[
4.224790501236065,
1.1317636358475032,
4.283854552211443
],
[
4.962013970848341,
3.5093812167249356,
8.589840422064437
],
[
1.900724686852912,
1.3442863227300792,
3.290382059031879
],
[
2.637948156465189,
3.7219039036075134,
7.5963679288848756
],
[
5.262505845714449,
3.7219039036075134,
6.080263761998382
],
[
4.388123681289354,
1.2472809232865316,
7.5963679288848756
]
] |
[
[
5.147745964956593,
0,
2.968857095548159
],
[
1.7149926927446602,
4.8536675394550155,
2.9688570955481586
],
[
0,
0,
5.94250829
]
] |
[
27,
27,
27,
52,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.213383
| 0
| 0.054047
| 166
| 166
|
[
"Co",
"O",
"Te"
] |
mp-1018077
|
mp-1018077
|
ErGa
|
# generated using pymatgen
data_ErGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79958677
_cell_length_b 5.79958677
_cell_length_c 4.05050100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.68065771
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGa
_chemical_formula_sum 'Er2 Ga2'
_cell_volume 93.46897405
_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 0.86013800 0.13986200 0.25000000 1
Er Er1 1 0.13986200 0.86013800 0.75000000 1
Ga Ga2 1 0.57689800 0.42310200 0.25000000 1
Ga Ga3 1 0.42310200 0.57689800 0.75000000 1
|
# generated using pymatgen
data_ErGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28117000
_cell_length_b 10.78018600
_cell_length_c 4.05050100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGa
_chemical_formula_sum 'Er4 Ga4'
_cell_volume 186.93794817
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.13986200 0.75000000 1.0
Er Er1 1 0.50000000 0.36013800 0.25000000 1.0
Er Er2 1 0.50000000 0.63986200 0.75000000 1.0
Er Er3 1 0.00000000 0.86013800 0.25000000 1.0
Ga Ga4 1 0.00000000 0.42310200 0.75000000 1.0
Ga Ga5 1 0.50000000 0.07689800 0.25000000 1.0
Ga Ga6 1 0.50000000 0.92310200 0.75000000 1.0
Ga Ga7 1 0.00000000 0.57689800 0.25000000 1.0
|
[
[
3.0378757499999995,
0.5564951913538795,
1.401280881261091
],
[
1.0126252500000004,
3.422392507619956,
2.818157396722573
],
[
3.03787575,
1.6834753432112277,
4.239069535851985
],
[
1.0126252500000004,
2.295412355762607,
-0.019631257868320835
]
] |
[
[
4.050501,
0,
2.4802165422965764e-16
],
[
6.398539429239577e-16,
3.9788876989738347,
-1.5801484920163373
],
[
0,
0,
5.799586770000001
]
] |
[
68,
68,
31,
31
] |
[
1,
1,
1
] | -0.626871
| 0
| 0
| 63
| 63
|
[
"Er",
"Ga"
] |
mp-1205398
|
mp-1205398
|
Ce(Co2B)6
|
# generated using pymatgen
data_Ce(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98043487
_cell_length_b 5.98043487
_cell_length_c 5.98043482
_cell_angle_alpha 104.12181256
_cell_angle_beta 104.12181256
_cell_angle_gamma 104.12180430
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Co2B)6
_chemical_formula_sum 'Ce1 Co12 B6'
_cell_volume 190.39763452
_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
Co Co1 1 0.13410300 0.86589700 0.50000000 1
Co Co2 1 0.50000000 0.13410300 0.86589700 1
Co Co3 1 0.86589700 0.50000000 0.13410300 1
Co Co4 1 0.50000000 0.86589700 0.13410300 1
Co Co5 1 0.13410300 0.50000000 0.86589700 1
Co Co6 1 0.86589700 0.13410300 0.50000000 1
Co Co7 1 0.54414700 0.81369600 0.54414700 1
Co Co8 1 0.54414700 0.54414700 0.81369600 1
Co Co9 1 0.81369600 0.54414700 0.54414700 1
Co Co10 1 0.45585300 0.18630400 0.45585300 1
Co Co11 1 0.45585300 0.45585300 0.18630400 1
Co Co12 1 0.18630400 0.45585300 0.45585300 1
B B13 1 0.76963800 0.33035300 0.76963800 1
B B14 1 0.76963800 0.76963800 0.33035300 1
B B15 1 0.33035300 0.76963800 0.76963800 1
B B16 1 0.23036200 0.66964700 0.23036200 1
B B17 1 0.23036200 0.23036200 0.66964700 1
B B18 1 0.66964700 0.23036200 0.23036200 1
|
# generated using pymatgen
data_Ce(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43311625
_cell_length_b 9.43311625
_cell_length_c 7.41210890
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Co2B)6
_chemical_formula_sum 'Ce3 Co36 B18'
_cell_volume 571.19289388
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.66666667 0.33333333 0.33333333 1.0
Ce Ce2 1 0.33333333 0.66666667 0.66666667 1.0
Co Co3 1 0.63410300 0.00000000 0.50000000 1.0
Co Co4 1 0.00000000 0.63410300 0.50000000 1.0
Co Co5 1 0.36589700 0.36589700 0.50000000 1.0
Co Co6 1 0.00000000 0.36589700 0.50000000 1.0
Co Co7 1 0.63410300 0.63410300 0.50000000 1.0
Co Co8 1 0.36589700 0.00000000 0.50000000 1.0
Co Co9 1 0.91015033 0.08984967 0.63399667 1.0
Co Co10 1 0.91015033 0.82030067 0.63399667 1.0
Co Co11 1 0.17969933 0.08984967 0.63399667 1.0
Co Co12 1 0.08984967 0.91015033 0.36600333 1.0
Co Co13 1 0.08984967 0.17969933 0.36600333 1.0
Co Co14 1 0.82030067 0.91015033 0.36600333 1.0
Co Co15 1 0.30076967 0.33333333 0.83333333 1.0
Co Co16 1 0.66666667 0.96743633 0.83333333 1.0
Co Co17 1 0.03256367 0.69923033 0.83333333 1.0
Co Co18 1 0.66666667 0.69923033 0.83333333 1.0
Co Co19 1 0.30076967 0.96743633 0.83333333 1.0
Co Co20 1 0.03256367 0.33333333 0.83333333 1.0
Co Co21 1 0.57681700 0.42318300 0.96733000 1.0
Co Co22 1 0.57681700 0.15363400 0.96733000 1.0
Co Co23 1 0.84636600 0.42318300 0.96733000 1.0
Co Co24 1 0.75651633 0.24348367 0.69933667 1.0
Co Co25 1 0.75651633 0.51303267 0.69933667 1.0
Co Co26 1 0.48696733 0.24348367 0.69933667 1.0
Co Co27 1 0.96743633 0.66666667 0.16666667 1.0
Co Co28 1 0.33333333 0.30076967 0.16666667 1.0
Co Co29 1 0.69923033 0.03256367 0.16666667 1.0
Co Co30 1 0.33333333 0.03256367 0.16666667 1.0
Co Co31 1 0.96743633 0.30076967 0.16666667 1.0
Co Co32 1 0.69923033 0.66666667 0.16666667 1.0
Co Co33 1 0.24348367 0.75651633 0.30066333 1.0
Co Co34 1 0.24348367 0.48696733 0.30066333 1.0
Co Co35 1 0.51303267 0.75651633 0.30066333 1.0
Co Co36 1 0.42318300 0.57681700 0.03267000 1.0
Co Co37 1 0.42318300 0.84636600 0.03267000 1.0
Co Co38 1 0.15363400 0.57681700 0.03267000 1.0
B B39 1 0.14642833 0.85357167 0.62320967 1.0
B B40 1 0.14642833 0.29285667 0.62320967 1.0
B B41 1 0.70714333 0.85357167 0.62320967 1.0
B B42 1 0.85357167 0.14642833 0.37679033 1.0
B B43 1 0.85357167 0.70714333 0.37679033 1.0
B B44 1 0.29285667 0.14642833 0.37679033 1.0
B B45 1 0.81309500 0.18690500 0.95654300 1.0
B B46 1 0.81309500 0.62619000 0.95654300 1.0
B B47 1 0.37381000 0.18690500 0.95654300 1.0
B B48 1 0.52023833 0.47976167 0.71012367 1.0
B B49 1 0.52023833 0.04047667 0.71012367 1.0
B B50 1 0.95952333 0.47976167 0.71012367 1.0
B B51 1 0.47976167 0.52023833 0.28987633 1.0
B B52 1 0.47976167 0.95952333 0.28987633 1.0
B B53 1 0.04047667 0.52023833 0.28987633 1.0
B B54 1 0.18690500 0.81309500 0.04345700 1.0
B B55 1 0.18690500 0.37381000 0.04345700 1.0
B B56 1 0.62619000 0.81309500 0.04345700 1.0
|
[
[
0,
0,
0
],
[
-0.842942366693509,
4.75323615456869,
1.5310856409282005
],
[
4.086093823176315,
2.7446891227066783,
-1.191029455313404
],
[
2.648850041718156,
0.7361420908446666,
4.253200737169805
],
[
-0.1580928243756734,
2.7446891227066783,
4.253200737169805
],
[
1.2791509570824846,
4.75323615456869,
-1.191029455313404
],
[
4.7709433654941495,
0.7361420908446672,
1.5310856409282003
],
[
0.22728734091438474,
2.5023495413064154,
1.7892074745696205
],
[
1.790591039306268,
2.5023495413064154,
-0.21612025994809397
],
[
2.2951059964724387,
1.02269312463349,
1.78920747456962
],
[
3.700713657886256,
2.987028704106942,
1.2729638072867806
],
[
2.137409959494372,
2.987028704106942,
3.278291541804495
],
[
1.6328950023282014,
4.466685120779866,
1.2729638072867802
],
[
3.452583972317897,
1.2645441513699107,
0.06443320165429862
],
[
0.9048621660857136,
1.2645441513699114,
3.332523210734705
],
[
0.08265227861166898,
3.6759456739063188,
0.06443320165429818
],
[
0.4754170264827437,
4.2248340940434455,
2.997738080202102
],
[
3.0231388327149276,
4.2248340940434455,
-0.2703519288783034
],
[
3.845348720188972,
1.8134325715070387,
2.9977380802021023
]
] |
[
[
5.799701347034803,
0,
-1.4591317690717998
],
[
-1.871700348234163,
5.489378245413357,
-1.4591317690717995
],
[
0,
0,
5.98043482
]
] |
[
58,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.355879
| 0
| 0
| 166
| 166
|
[
"B",
"Ce",
"Co"
] |
mp-1187639
|
mp-1187639
|
Tm2PdRh
|
# generated using pymatgen
data_Tm2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84544215
_cell_length_b 4.84544215
_cell_length_c 4.84544215
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2PdRh
_chemical_formula_sum 'Tm2 Pd1 Rh1'
_cell_volume 80.44244088
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.25000000 0.25000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85249000
_cell_length_b 6.85249000
_cell_length_c 6.85249000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2PdRh
_chemical_formula_sum 'Tm8 Pd4 Rh4'
_cell_volume 321.76976410
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.1962759944678885,
2.967215211418567,
7.268163225
],
[
1.3987586648226293,
0.9890717371395222,
2.4227210749999992
],
[
2.797517329645259,
1.9781434742790454,
4.84544215
],
[
0,
0,
0
]
] |
[
[
4.1962759944678885,
0,
2.4227210750000006
],
[
1.3987586648226293,
3.956286948558089,
2.422721075
],
[
0,
0,
4.845442149999999
]
] |
[
69,
69,
46,
45
] |
[
1,
1,
1
] | -0.953975
| 0
| 0.011182
| 225
| 225
|
[
"Pd",
"Rh",
"Tm"
] |
mp-1227247
|
mp-1227247
|
Ca4Ti3FeO12
|
# generated using pymatgen
data_Ca4Ti3FeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47801959
_cell_length_b 5.46855479
_cell_length_c 7.67474421
_cell_angle_alpha 90.02974497
_cell_angle_beta 89.90394484
_cell_angle_gamma 89.84010059
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4Ti3FeO12
_chemical_formula_sum 'Ca4 Ti3 Fe1 O12'
_cell_volume 229.90991333
_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 0.98551100 0.99811900 0.75237500 1
Ca Ca1 1 0.01447600 0.00158500 0.24757600 1
Ca Ca2 1 0.49050400 0.50366300 0.24603300 1
Ca Ca3 1 0.50955500 0.49593200 0.75411800 1
Ti Ti4 1 0.00005100 0.49975400 0.00003700 1
Ti Ti5 1 0.50003600 0.99987000 0.50003700 1
Ti Ti6 1 0.00005900 0.49987600 0.50000800 1
Fe Fe7 1 0.49992400 0.99965700 0.00022400 1
O O8 1 0.75167100 0.24877000 0.54262300 1
O O9 1 0.24805000 0.75086900 0.45728400 1
O O10 1 0.08005000 0.50036300 0.74918100 1
O O11 1 0.91994900 0.49892100 0.25073400 1
O O12 1 0.25308900 0.25345800 0.04644200 1
O O13 1 0.74704500 0.74595700 0.95349100 1
O O14 1 0.74851800 0.74800500 0.54521300 1
O O15 1 0.25137900 0.25153800 0.45469700 1
O O16 1 0.41464000 0.00611100 0.74916100 1
O O17 1 0.58534800 0.99321100 0.25079900 1
O O18 1 0.24559700 0.75018000 0.04496400 1
O O19 1 0.75455100 0.24915200 0.95500300 1
|
# generated using pymatgen
data_Ca4Ti3FeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47801959
_cell_length_b 5.46855479
_cell_length_c 7.67474421
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.09605516
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4Ti3FeO12
_chemical_formula_sum 'Ca4 Ti3 Fe1 O12'
_cell_volume 229.91084006
_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 0.98558700 0.00000000 0.24784900 1.0
Ca Ca1 1 0.01441300 0.00000000 0.75215100 1.0
Ca Ca2 1 0.49058000 0.50000000 0.75419100 1.0
Ca Ca3 1 0.50942000 0.50000000 0.24580900 1.0
Ti Ti4 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti5 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.75174700 0.24877000 0.45760100 1.0
O O9 1 0.24825300 0.75123000 0.54239900 1.0
O O10 1 0.08012600 0.50000000 0.25104300 1.0
O O11 1 0.91987400 0.50000000 0.74895700 1.0
O O12 1 0.25316500 0.25345800 0.95378200 1.0
O O13 1 0.74683500 0.74654200 0.04621800 1.0
O O14 1 0.75174700 0.75123000 0.45760100 1.0
O O15 1 0.24825300 0.24877000 0.54239900 1.0
O O16 1 0.41471600 0.00000000 0.25106300 1.0
O O17 1 0.58528400 0.00000000 0.74893700 1.0
O O18 1 0.25316500 0.74654200 0.95378200 1.0
O O19 1 0.74683500 0.25345800 0.04621800 1.0
|
[
[
0.010507925367068746,
0.07937060502024768,
1.9005862586463846
],
[
5.4749576676397975,
5.39869115480539,
5.7808780849973
],
[
2.722037256601086,
2.791014271198598,
5.789773872225368
],
[
2.764023307726827,
2.6866530733077325,
1.8901545518945821
],
[
2.750914160038082,
5.477711168430698,
7.68222336348333
],
[
0.008356686056303806,
2.7387980653146164,
3.841679329498297
],
[
2.750246874102414,
5.47766734450633,
3.845074098951636
],
[
0.009523200846310396,
2.739411600255763,
7.677616681210027
],
[
4.111939469555849,
1.3603439142848555,
3.5103993488652434
],
[
1.3738856473091339,
4.119174991026006,
4.171404941874836
],
[
2.7463604139820452,
5.039477402745361,
1.9320018227991835
],
[
2.7414017882153203,
0.43851862119372603,
5.749737509056038
],
[
4.093927527743349,
4.091571396664971,
7.323053782018992
],
[
1.3931162293654322,
1.385685098550413,
0.35854653653756385
],
[
1.3818941045925697,
1.3776160184762312,
3.491968039646842
],
[
4.104453301955261,
4.1009387604985434,
4.189811337972645
],
[
5.444087424349313,
3.206596545976438,
1.9276793417663995
],
[
0.043467141013178036,
2.271459735858655,
5.753714835502464
],
[
1.3776909939200164,
4.132612501835217,
7.335876046290739
],
[
4.109806439078082,
1.3445673015125237,
0.3454629667538162
]
] |
[
[
5.468554053073171,
0,
-0.0028389873084476323
],
[
0.015292649129546315,
5.477990545948542,
0.009183779436953124
],
[
0,
0,
7.67474421
]
] |
[
20,
20,
20,
20,
22,
22,
22,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.201919
| 0
| 0.022277
| 10
| 10
|
[
"Ca",
"Fe",
"O",
"Ti"
] |
mp-866287
|
mp-866287
|
DySnAu2
|
# generated using pymatgen
data_DySnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98559071
_cell_length_b 4.98559071
_cell_length_c 4.98559071
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySnAu2
_chemical_formula_sum 'Dy1 Sn1 Au2'
_cell_volume 87.62637981
_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 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_DySnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05069000
_cell_length_b 7.05069000
_cell_length_c 7.05069000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySnAu2
_chemical_formula_sum 'Dy4 Sn4 Au8'
_cell_volume 350.50551902
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 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
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.8784321384877973,
2.0353588843100168,
4.9855907099999985
],
[
0,
0,
0
],
[
4.317648207731696,
3.0530383264650256,
7.478386064999999
],
[
1.4392160692438984,
1.0176794421550077,
2.4927953549999993
]
] |
[
[
4.317648207731697,
0,
2.4927953549999997
],
[
1.4392160692438978,
4.070717768620034,
2.4927953549999993
],
[
0,
0,
4.985590709999999
]
] |
[
66,
50,
79,
79
] |
[
1,
1,
1
] | -0.69399
| 0
| 0
| 225
| 225
|
[
"Dy",
"Sn",
"Au"
] |
mp-14019
|
mp-14019
|
NiB
|
# generated using pymatgen
data_NiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95945011
_cell_length_b 3.95945011
_cell_length_c 2.97183100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.25952467
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiB
_chemical_formula_sum 'Ni2 B2'
_cell_volume 32.21208330
_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
Ni Ni0 1 0.14701500 0.85298500 0.75000000 1
Ni Ni1 1 0.85298500 0.14701500 0.25000000 1
B B2 1 0.43301100 0.56698900 0.75000000 1
B B3 1 0.56698900 0.43301100 0.25000000 1
|
# generated using pymatgen
data_NiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94983600
_cell_length_b 7.34897600
_cell_length_c 2.97183100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiB
_chemical_formula_sum 'Ni4 B4'
_cell_volume 64.42416663
_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
Ni Ni0 1 0.00000000 0.85298500 0.75000000 1.0
Ni Ni1 1 0.50000000 0.64701500 0.25000000 1.0
Ni Ni2 1 0.50000000 0.35298500 0.75000000 1.0
Ni Ni3 1 0.00000000 0.14701500 0.25000000 1.0
B B4 1 0.00000000 0.56698900 0.75000000 1.0
B B5 1 0.50000000 0.93301100 0.25000000 1.0
B B6 1 0.50000000 0.06698900 0.75000000 1.0
B B7 1 0.00000000 0.43301100 0.25000000 1.0
|
[
[
0.4024588465548233,
2.2288732500000004,
1.0026524878334107
],
[
2.3350770957287748,
0.74295775,
1.8579667000845592
],
[
1.1853831759041635,
2.2288732500000004,
2.9531650267607583
],
[
1.5521527663794354,
0.74295775,
-0.09254583884278836
]
] |
[
[
2.737535942283598,
0,
-1.0988309220820307
],
[
4.779068742111168e-16,
2.971831,
1.8197216608784388e-16
],
[
0,
0,
3.95945011
]
] |
[
28,
28,
5,
5
] |
[
1,
1,
1
] | -0.242132
| 0
| 0.002956
| 63
| 63
|
[
"Ni",
"B"
] |
mp-556597
|
mp-556597
|
In3S4
|
# generated using pymatgen
data_In3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89334249
_cell_length_b 7.89334249
_cell_length_c 7.89334249
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3S4
_chemical_formula_sum 'In6 S8'
_cell_volume 347.75056427
_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
In In0 1 0.75000000 0.75000000 0.75000000 1
In In1 1 0.62500000 0.12500000 0.12500000 1
In In2 1 0.12500000 0.12500000 0.62500000 1
In In3 1 0.12500000 0.12500000 0.12500000 1
In In4 1 0.50000000 0.50000000 0.50000000 1
In In5 1 0.12500000 0.62500000 0.12500000 1
S S6 1 0.90375100 0.36541600 0.36541600 1
S S7 1 0.36541600 0.90375100 0.36541600 1
S S8 1 0.36541600 0.36541600 0.36541600 1
S S9 1 0.88458400 0.88458400 0.34624900 1
S S10 1 0.36541600 0.36541600 0.90375100 1
S S11 1 0.88458400 0.34624900 0.88458400 1
S S12 1 0.88458400 0.88458400 0.88458400 1
S S13 1 0.34624900 0.88458400 0.88458400 1
|
# generated using pymatgen
data_In3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.16287200
_cell_length_b 11.16287200
_cell_length_c 11.16287200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3S4
_chemical_formula_sum 'In24 S32'
_cell_volume 1391.00225775
_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
In In0 1 0.25000000 0.25000000 0.25000000 1.0
In In1 1 0.37500000 0.12500000 0.87500000 1.0
In In2 1 0.12500000 0.37500000 0.87500000 1.0
In In3 1 0.12500000 0.12500000 0.62500000 1.0
In In4 1 0.50000000 0.50000000 0.00000000 1.0
In In5 1 0.37500000 0.37500000 0.62500000 1.0
In In6 1 0.25000000 0.75000000 0.75000000 1.0
In In7 1 0.37500000 0.62500000 0.37500000 1.0
In In8 1 0.12500000 0.87500000 0.37500000 1.0
In In9 1 0.12500000 0.62500000 0.12500000 1.0
In In10 1 0.50000000 0.00000000 0.50000000 1.0
In In11 1 0.37500000 0.87500000 0.12500000 1.0
In In12 1 0.75000000 0.25000000 0.75000000 1.0
In In13 1 0.87500000 0.12500000 0.37500000 1.0
In In14 1 0.62500000 0.37500000 0.37500000 1.0
In In15 1 0.62500000 0.12500000 0.12500000 1.0
In In16 1 0.00000000 0.50000000 0.50000000 1.0
In In17 1 0.87500000 0.37500000 0.12500000 1.0
In In18 1 0.75000000 0.75000000 0.25000000 1.0
In In19 1 0.87500000 0.62500000 0.87500000 1.0
In In20 1 0.62500000 0.87500000 0.87500000 1.0
In In21 1 0.62500000 0.62500000 0.62500000 1.0
In In22 1 0.00000000 0.00000000 0.00000000 1.0
In In23 1 0.87500000 0.87500000 0.62500000 1.0
S S24 1 0.13458367 0.86541633 0.13458367 1.0
S S25 1 0.13458367 0.13458367 0.86541633 1.0
S S26 1 0.36541633 0.36541633 0.86541633 1.0
S S27 1 0.38458367 0.11541633 0.11541633 1.0
S S28 1 0.36541633 0.63458367 0.13458367 1.0
S S29 1 0.11541633 0.11541633 0.38458367 1.0
S S30 1 0.38458367 0.38458367 0.38458367 1.0
S S31 1 0.11541633 0.38458367 0.11541633 1.0
S S32 1 0.13458367 0.36541633 0.63458367 1.0
S S33 1 0.13458367 0.63458367 0.36541633 1.0
S S34 1 0.36541633 0.86541633 0.36541633 1.0
S S35 1 0.38458367 0.61541633 0.61541633 1.0
S S36 1 0.36541633 0.13458367 0.63458367 1.0
S S37 1 0.11541633 0.61541633 0.88458367 1.0
S S38 1 0.38458367 0.88458367 0.88458367 1.0
S S39 1 0.11541633 0.88458367 0.61541633 1.0
S S40 1 0.63458367 0.86541633 0.63458367 1.0
S S41 1 0.63458367 0.13458367 0.36541633 1.0
S S42 1 0.86541633 0.36541633 0.36541633 1.0
S S43 1 0.88458367 0.11541633 0.61541633 1.0
S S44 1 0.86541633 0.63458367 0.63458367 1.0
S S45 1 0.61541633 0.11541633 0.88458367 1.0
S S46 1 0.88458367 0.38458367 0.88458367 1.0
S S47 1 0.61541633 0.38458367 0.61541633 1.0
S S48 1 0.63458367 0.36541633 0.13458367 1.0
S S49 1 0.63458367 0.63458367 0.86541633 1.0
S S50 1 0.86541633 0.86541633 0.86541633 1.0
S S51 1 0.88458367 0.61541633 0.11541633 1.0
S S52 1 0.86541633 0.13458367 0.13458367 1.0
S S53 1 0.61541633 0.61541633 0.38458367 1.0
S S54 1 0.88458367 0.88458367 0.38458367 1.0
S S55 1 0.61541633 0.88458367 0.11541633 1.0
|
[
[
2.2786117057037028,
1.611221788794139,
3.946671245000001
],
[
7.9751409699629665,
5.639276260779477,
9.8666781125
],
[
6.835835117111116,
2.4168326831912053,
11.840013735000001
],
[
4.55722341140741,
5.639276260779477,
11.840013735000001
],
[
4.557223411407411,
3.2224435775882743,
7.893342490000002
],
[
7.975140969962967,
5.639276260779477,
13.813349357500002
],
[
5.783875286774003,
4.089822270480553,
5.768711225322927
],
[
5.783875286774003,
4.089822270480555,
10.017973754677078
],
[
2.1039059890039895,
4.089822270480553,
7.89334249
],
[
2.2786162629271165,
4.213351422583824,
3.9466712450000028
],
[
4.557218854184,
0.6203139437985903,
7.893342490000002
],
[
1.0519598303371123,
0.7438430959018579,
1.8220399803229264
],
[
4.731929128107125,
0.7438430959018594,
3.9466712450000028
],
[
1.0519598303371125,
0.7438430959018586,
6.071302509677078
]
] |
[
[
6.835835117111116,
0,
3.946671245000001
],
[
2.278611705703704,
6.444887155176544,
3.9466712450000005
],
[
0,
0,
7.893342489999999
]
] |
[
49,
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.766413
| 0
| 0.042136
| 227
| 227
|
[
"In",
"S"
] |
mp-1206176
|
mp-1206176
|
Rb2NaCuF6
|
# generated using pymatgen
data_Rb2NaCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02790570
_cell_length_b 6.02790570
_cell_length_c 6.02790570
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaCuF6
_chemical_formula_sum 'Rb2 Na1 Cu1 F6'
_cell_volume 154.87608149
_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77245900 0.22754100 0.22754100 1
F F5 1 0.22754100 0.77245900 0.77245900 1
F F6 1 0.22754100 0.77245900 0.22754100 1
F F7 1 0.77245900 0.22754100 0.77245900 1
F F8 1 0.22754100 0.22754100 0.77245900 1
F F9 1 0.77245900 0.77245900 0.22754100 1
|
# generated using pymatgen
data_Rb2NaCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52474599
_cell_length_b 8.52474599
_cell_length_c 8.52474599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaCuF6
_chemical_formula_sum 'Rb8 Na4 Cu4 F24'
_cell_volume 619.50432456
_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 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 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
Cu Cu12 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.22754100 0.00000000 1.0
F F17 1 0.00000000 0.77245900 0.00000000 1.0
F F18 1 0.00000000 0.50000000 0.72754100 1.0
F F19 1 0.00000000 0.50000000 0.27245900 1.0
F F20 1 0.72754100 0.50000000 0.00000000 1.0
F F21 1 0.77245900 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.72754100 0.50000000 1.0
F F23 1 0.00000000 0.27245900 0.50000000 1.0
F F24 1 0.00000000 0.00000000 0.22754100 1.0
F F25 1 0.00000000 0.00000000 0.77245900 1.0
F F26 1 0.72754100 0.00000000 0.50000000 1.0
F F27 1 0.77245900 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.22754100 0.50000000 1.0
F F29 1 0.50000000 0.77245900 0.50000000 1.0
F F30 1 0.50000000 0.50000000 0.22754100 1.0
F F31 1 0.50000000 0.50000000 0.77245900 1.0
F F32 1 0.22754100 0.50000000 0.50000000 1.0
F F33 1 0.27245900 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.72754100 0.00000000 1.0
F F35 1 0.50000000 0.27245900 0.00000000 1.0
F F36 1 0.50000000 0.00000000 0.72754100 1.0
F F37 1 0.50000000 0.00000000 0.27245900 1.0
F F38 1 0.22754100 0.00000000 0.00000000 1.0
F F39 1 0.27245900 0.50000000 0.00000000 1.0
|
[
[
5.220319467817018,
3.6913232956535627,
9.041858549999999
],
[
1.7401064892723392,
1.230441098551187,
3.013952849999999
],
[
3.480212978544679,
2.4608821971023747,
6.027905699999999
],
[
0,
0,
0
],
[
2.5319976306233736,
3.8018612021830074,
4.385548540883699
],
[
4.428428326465985,
1.1199031920217424,
7.670262859116299
],
[
2.5319976306233736,
3.8018612021830074,
7.670262859116299
],
[
4.428428326465985,
1.1199031920217424,
4.385548540883699
],
[
1.5837822827020704,
1.1199031920217424,
6.027905699999999
],
[
5.376643674387289,
3.8018612021830065,
6.0279057
]
] |
[
[
5.22031946781702,
0,
3.013952849999999
],
[
1.7401064892723384,
4.92176439420475,
3.0139528500000003
],
[
0,
0,
6.027905699999999
]
] |
[
37,
37,
11,
29,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.576649
| 0.7829
| 0
| 225
| 225
|
[
"Cu",
"F",
"Na",
"Rb"
] |
mp-4579
|
mp-4579
|
LaSiRu
|
# generated using pymatgen
data_LaSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26037800
_cell_length_b 4.26037800
_cell_length_c 7.16706600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSiRu
_chemical_formula_sum 'La2 Si2 Ru2'
_cell_volume 130.08812993
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.31566300 1
La La1 1 0.50000000 0.00000000 0.68433700 1
Si Si2 1 0.00000000 0.50000000 0.83341400 1
Si Si3 1 0.50000000 0.00000000 0.16658600 1
Ru Ru4 1 0.00000000 0.00000000 0.00000000 1
Ru Ru5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_LaSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26037800
_cell_length_b 4.26037800
_cell_length_c 7.16706600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSiRu
_chemical_formula_sum 'La2 Si2 Ru2'
_cell_volume 130.08812993
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.31566300 1.0
La La1 1 0.50000000 0.00000000 0.68433700 1.0
Si Si2 1 0.00000000 0.50000000 0.83341400 1.0
Si Si3 1 0.50000000 0.00000000 0.16658600 1.0
Ru Ru4 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.3043645702144508e-16,
2.130189,
2.2623775547580003
],
[
2.130189,
0,
4.904688445242
],
[
-1.3043645702144508e-16,
2.130189,
5.9731331433240005
],
[
2.130189,
0,
1.1939328566760001
],
[
0,
0,
0
],
[
2.130189,
2.130189,
2.6087291404289016e-16
]
] |
[
[
4.260378,
0,
2.6087291404289016e-16
],
[
-2.6087291404289016e-16,
4.260378,
2.6087291404289016e-16
],
[
0,
0,
7.167066
]
] |
[
57,
57,
14,
14,
44,
44
] |
[
1,
1,
1
] | -0.779182
| 0
| 0
| 129
| 129
|
[
"La",
"Ru",
"Si"
] |
mp-998964
|
mp-998964
|
TiGaFeCo
|
# generated using pymatgen
data_TiGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11124469
_cell_length_b 4.11124469
_cell_length_c 4.11124469
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGaFeCo
_chemical_formula_sum 'Ti1 Ga1 Fe1 Co1'
_cell_volume 49.13658607
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.25000000 0.25000000 0.25000000 1
Co Co3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TiGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81417800
_cell_length_b 5.81417800
_cell_length_c 5.81417800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGaFeCo
_chemical_formula_sum 'Ti4 Ga4 Fe4 Co4'
_cell_volume 196.54634416
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe8 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe10 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe11 1 0.25000000 0.75000000 0.25000000 1.0
Co Co12 1 0.75000000 0.75000000 0.25000000 1.0
Co Co13 1 0.75000000 0.25000000 0.75000000 1.0
Co Co14 1 0.25000000 0.75000000 0.75000000 1.0
Co Co15 1 0.25000000 0.25000000 0.25000000 1.0
|
[
[
2.373628228475921,
1.6784086163711347,
4.111244690000001
],
[
0,
0,
0
],
[
3.56044234271388,
2.517612924556702,
6.166867035000002
],
[
1.18681411423796,
0.8392043081855677,
2.0556223450000015
]
] |
[
[
3.5604423427138796,
0,
2.0556223450000006
],
[
1.18681411423796,
3.3568172327422694,
2.0556223450000006
],
[
0,
0,
4.11124469
]
] |
[
22,
31,
26,
27
] |
[
1,
1,
1
] | -0.478067
| 0
| 0
| 216
| 216
|
[
"Ti",
"Ga",
"Fe",
"Co"
] |
mp-1185418
|
mp-1185418
|
LiZnPt2
|
# generated using pymatgen
data_LiZnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27838635
_cell_length_b 4.27838635
_cell_length_c 4.27838635
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZnPt2
_chemical_formula_sum 'Li1 Zn1 Pt2'
_cell_volume 55.37643607
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 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_LiZnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05055200
_cell_length_b 6.05055200
_cell_length_c 6.05055200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZnPt2
_chemical_formula_sum 'Li4 Zn4 Pt8'
_cell_volume 221.50574441
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
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
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
|
[
[
2.470127510869719,
1.7466439133314269,
4.27838635
],
[
0,
0,
0
],
[
3.7051912663045794,
2.6199658699971398,
6.417579525
],
[
1.23506375543486,
0.8733219566657134,
2.139193175000001
]
] |
[
[
3.7051912663045803,
0,
2.1391931750000004
],
[
1.2350637554348591,
3.4932878266628524,
2.139193175
],
[
0,
0,
4.278386349999999
]
] |
[
3,
30,
78,
78
] |
[
1,
1,
1
] | -0.586777
| 0
| 0
| 225
| 225
|
[
"Li",
"Pt",
"Zn"
] |
mp-542915
|
mp-542915
|
TiAl3
|
# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08788711
_cell_length_b 5.08788711
_cell_length_c 5.08788711
_cell_angle_alpha 135.61041778
_cell_angle_beta 135.61041778
_cell_angle_gamma 64.58321390
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl3
_chemical_formula_sum 'Ti1 Al3'
_cell_volume 63.55182301
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.00000000 1
Al Al2 1 0.75000000 0.25000000 0.50000000 1
Al Al3 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84396600
_cell_length_b 3.84396600
_cell_length_c 8.60198999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl3
_chemical_formula_sum 'Ti2 Al6'
_cell_volume 127.10364566
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.00000000 1.0
Al Al3 1 0.50000000 0.00000000 0.75000000 1.0
Al Al4 1 0.00000000 0.50000000 0.75000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.00000000 0.50000000 0.25000000 1.0
Al Al7 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.483358367252753,
1.75474743021118,
-1.4520835724497898
],
[
2.5212527195990706,
0.8773737151055901,
1.0918599825232946
],
[
0.44546401490643495,
2.6321211453167708,
1.091859982577125
]
] |
[
[
3.5591470719453886,
0,
-1.4520835725036205
],
[
-0.5924303374398828,
3.509494860422361,
-1.4520835723959595
],
[
0,
0,
5.08788711
]
] |
[
22,
13,
13,
13
] |
[
1,
1,
1
] | -0.39754
| 0
| 0
| 139
| 139
|
[
"Ti",
"Al"
] |
mp-1025685
|
mp-1025685
|
Te4Mo3Se2
|
# generated using pymatgen
data_Te4Mo3Se2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47869008
_cell_length_b 3.47869008
_cell_length_c 31.98718200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000145
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4Mo3Se2
_chemical_formula_sum 'Te4 Mo3 Se2'
_cell_volume 335.22629973
_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
Te Te0 1 0.33333300 0.66666700 0.71115400 1
Te Te1 1 0.33333300 0.66666700 0.17380100 1
Te Te2 1 0.33333300 0.66666700 0.82619900 1
Te Te3 1 0.33333300 0.66666700 0.28884600 1
Mo Mo4 1 0.00000000 0.00000000 0.76866700 1
Mo Mo5 1 0.00000000 0.00000000 0.23133300 1
Mo Mo6 1 0.33333300 0.66666700 0.00000000 1
Se Se7 1 0.00000000 0.00000000 0.05078800 1
Se Se8 1 0.00000000 0.00000000 0.94921200 1
|
# generated using pymatgen
data_Te4Mo3Se2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47869008
_cell_length_b 3.47869008
_cell_length_c 31.98718200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4Mo3Se2
_chemical_formula_sum 'Te4 Mo3 Se2'
_cell_volume 335.22630534
_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
Te Te0 1 0.33333333 0.66666667 0.71115400 1.0
Te Te1 1 0.33333333 0.66666667 0.17380100 1.0
Te Te2 1 0.33333333 0.66666667 0.82619900 1.0
Te Te3 1 0.33333333 0.66666667 0.28884600 1.0
Mo Mo4 1 0.00000000 0.00000000 0.76866700 1.0
Mo Mo5 1 0.00000000 0.00000000 0.23133300 1.0
Mo Mo6 1 0.33333333 0.66666667 0.00000000 1.0
Se Se7 1 0.00000000 0.00000000 0.05078800 1.0
Se Se8 1 0.00000000 0.00000000 0.94921200 1.0
|
[
[
1.7393450018792227,
1.004211334393987,
9.239369571972002
],
[
1.7393450018792227,
1.004211334393987,
26.427777781218
],
[
1.7393450018792227,
1.004211334393987,
5.559404218782
],
[
1.7393450018792227,
1.004211334393987,
22.747812428028002
],
[
0,
0,
7.399690773606
],
[
0,
0,
24.587491226394
],
[
1.7393450018792227,
1.004211334393987,
31.987182
],
[
0,
0,
30.362617000584
],
[
0,
0,
1.6245649994159983
]
] |
[
[
3.478690003758445,
0,
9.854326764576333e-16
],
[
-1.7393450018792234,
3.012634003181961,
2.130083335848825e-16
],
[
0,
0,
31.987182
]
] |
[
52,
52,
52,
52,
42,
42,
42,
34,
34
] |
[
1,
1,
1
] | -0.675136
| 0.5415
| 0.025246
| 187
| 187
|
[
"Mo",
"Se",
"Te"
] |
mp-753131
|
mp-753131
|
Li3Ti4O8
|
# generated using pymatgen
data_Li3Ti4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87704307
_cell_length_b 5.87704307
_cell_length_c 5.79954561
_cell_angle_alpha 60.49953089
_cell_angle_beta 60.49953089
_cell_angle_gamma 59.21314971
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti4O8
_chemical_formula_sum 'Li3 Ti4 O8'
_cell_volume 141.82341862
_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 0.50000000 0.00000000 1
Li Li1 1 0.50000000 0.00000000 0.00000000 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Ti Ti3 1 0.50000000 0.50000000 0.50000000 1
Ti Ti4 1 0.00000000 0.50000000 0.50000000 1
Ti Ti5 1 0.50000000 0.00000000 0.50000000 1
Ti Ti6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.24969600 0.75825000 0.74194200 1
O O8 1 0.75825000 0.24969600 0.74194200 1
O O9 1 0.75014100 0.75014100 0.24421400 1
O O10 1 0.24415000 0.24415000 0.28396800 1
O O11 1 0.75585000 0.75585000 0.71603200 1
O O12 1 0.24985900 0.24985900 0.75578600 1
O O13 1 0.24175000 0.75030400 0.25805800 1
O O14 1 0.75030400 0.24175000 0.25805800 1
|
# generated using pymatgen
data_Li3Ti4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21945200
_cell_length_b 5.80700800
_cell_length_c 5.79954561
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.49803636
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti4O8
_chemical_formula_sum 'Li6 Ti8 O16'
_cell_volume 283.64683680
_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 0.25000000 0.75000000 0.00000000 1.0
Li Li1 1 0.25000000 0.25000000 0.00000000 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Li Li3 1 0.75000000 0.25000000 0.00000000 1.0
Li Li4 1 0.75000000 0.75000000 0.00000000 1.0
Li Li5 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.50000000 1.0
Ti Ti8 1 0.25000000 0.25000000 0.50000000 1.0
Ti Ti9 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti10 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti11 1 0.75000000 0.25000000 0.50000000 1.0
Ti Ti12 1 0.75000000 0.75000000 0.50000000 1.0
Ti Ti13 1 0.50000000 0.50000000 0.00000000 1.0
O O14 1 0.49602700 0.25427700 0.74194200 1.0
O O15 1 0.49602700 0.74572300 0.74194200 1.0
O O16 1 0.24985900 0.00000000 0.24421400 1.0
O O17 1 0.25585000 0.50000000 0.28396800 1.0
O O18 1 0.24415000 0.00000000 0.71603200 1.0
O O19 1 0.25014100 0.50000000 0.75578600 1.0
O O20 1 0.00397300 0.75427700 0.25805800 1.0
O O21 1 0.00397300 0.24572300 0.25805800 1.0
O O22 1 0.99602700 0.75427700 0.74194200 1.0
O O23 1 0.99602700 0.24572300 0.74194200 1.0
O O24 1 0.74985900 0.50000000 0.24421400 1.0
O O25 1 0.75585000 0.00000000 0.28396800 1.0
O O26 1 0.74415000 0.50000000 0.71603200 1.0
O O27 1 0.75014100 0.00000000 0.75578600 1.0
O O28 1 0.50397300 0.25427700 0.25805800 1.0
O O29 1 0.50397300 0.74572300 0.25805800 1.0
|
[
[
4.2360548446730055,
2.390398720208669,
-1.3518045674042571
],
[
5.04764417318558,
0,
0.0826473109880359
],
[
2.52382208659279,
0,
-1.427937112005982
],
[
1.7122327580802155,
2.390398720208669,
3.014654079601725
],
[
1.7122327580802155,
2.390398720208669,
0.07613254460172503
],
[
2.52382208659279,
0,
1.510584422994018
],
[
0,
0,
0
],
[
0.07180974335460488,
3.6250396591964464,
-2.8656284798477722
],
[
0.8972837420993728,
1.1937459976824476,
-1.4066359987199433
],
[
2.597325938115735,
3.586272172752102,
-1.3703332281415144
],
[
3.217975683501727,
1.1672316950778931,
0.12441994649430838
],
[
0.2064898326587033,
3.6135657453394447,
0.027845142709141894
],
[
0.8271395780446966,
1.1945252676652356,
1.5225983173449618
],
[
2.5271817740610585,
3.5870514427348903,
1.5589010879233918
],
[
3.3526557728058255,
1.1557577812208915,
3.0178935690512203
]
] |
[
[
5.04764417318558,
0,
-2.855874224011964
],
[
-1.6231786570251487,
4.780797440417338,
-2.8689037567845856
],
[
0,
0,
5.87704307
]
] |
[
3,
3,
3,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.043592
| 0
| 0.060277
| 12
| 12
|
[
"Li",
"O",
"Ti"
] |
mp-569743
|
mp-569743
|
Ti4MnBi2
|
# generated using pymatgen
data_Ti4MnBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86181878
_cell_length_b 7.86181878
_cell_length_c 7.86181878
_cell_angle_alpha 95.74430724
_cell_angle_beta 95.74430724
_cell_angle_gamma 143.11306909
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4MnBi2
_chemical_formula_sum 'Ti8 Mn2 Bi4'
_cell_volume 276.68917053
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.69229000 0.58037700 0.27266700 1
Ti Ti1 1 0.30771000 0.41962300 0.72733300 1
Ti Ti2 1 0.58037700 0.30771000 0.88808700 1
Ti Ti3 1 0.08037700 0.19229000 0.27266700 1
Ti Ti4 1 0.80771000 0.08037700 0.88808700 1
Ti Ti5 1 0.41962300 0.69229000 0.11191300 1
Ti Ti6 1 0.91962300 0.80771000 0.72733300 1
Ti Ti7 1 0.19229000 0.91962300 0.11191300 1
Mn Mn8 1 0.25000000 0.25000000 0.00000000 1
Mn Mn9 1 0.75000000 0.75000000 0.00000000 1
Bi Bi10 1 0.13860000 0.63860000 0.77720100 1
Bi Bi11 1 0.36140000 0.13860000 0.50000000 1
Bi Bi12 1 0.86140000 0.36140000 0.22279900 1
Bi Bi13 1 0.63860000 0.86140000 0.50000000 1
|
# generated using pymatgen
data_Ti4MnBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.54721400
_cell_length_b 10.54721400
_cell_length_c 4.97446800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4MnBi2
_chemical_formula_sum 'Ti16 Mn4 Bi8'
_cell_volume 553.37834078
_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 0.08037700 0.19229000 0.50000000 1.0
Ti Ti1 1 0.91962300 0.80771000 0.50000000 1.0
Ti Ti2 1 0.30771000 0.58037700 0.00000000 1.0
Ti Ti3 1 0.69229000 0.58037700 0.50000000 1.0
Ti Ti4 1 0.08037700 0.80771000 0.00000000 1.0
Ti Ti5 1 0.69229000 0.41962300 0.00000000 1.0
Ti Ti6 1 0.30771000 0.41962300 0.50000000 1.0
Ti Ti7 1 0.91962300 0.19229000 0.00000000 1.0
Ti Ti8 1 0.58037700 0.69229000 0.00000000 1.0
Ti Ti9 1 0.41962300 0.30771000 0.00000000 1.0
Ti Ti10 1 0.80771000 0.08037700 0.50000000 1.0
Ti Ti11 1 0.19229000 0.08037700 0.00000000 1.0
Ti Ti12 1 0.58037700 0.30771000 0.50000000 1.0
Ti Ti13 1 0.19229000 0.91962300 0.50000000 1.0
Ti Ti14 1 0.80771000 0.91962300 0.00000000 1.0
Ti Ti15 1 0.41962300 0.69229000 0.50000000 1.0
Mn Mn16 1 0.00000000 0.00000000 0.75000000 1.0
Mn Mn17 1 0.00000000 0.00000000 0.25000000 1.0
Mn Mn18 1 0.50000000 0.50000000 0.25000000 1.0
Mn Mn19 1 0.50000000 0.50000000 0.75000000 1.0
Bi Bi20 1 0.13860050 0.63860050 0.50000000 1.0
Bi Bi21 1 0.13860050 0.36139950 0.00000000 1.0
Bi Bi22 1 0.86139950 0.36139950 0.50000000 1.0
Bi Bi23 1 0.86139950 0.63860050 0.00000000 1.0
Bi Bi24 1 0.63860050 0.13860050 0.00000000 1.0
Bi Bi25 1 0.63860050 0.86139950 0.50000000 1.0
Bi Bi26 1 0.36139950 0.86139950 0.00000000 1.0
Bi Bi27 1 0.36139950 0.13860050 0.50000000 1.0
|
[
[
2.095423883318003,
2.033552269450504,
1.5786604485607596
],
[
4.983017361706913,
5.424454271313521,
8.643807874005836
],
[
4.07560838377077,
6.6233586547675,
3.5028678267474103
],
[
4.983017361600305,
2.0335522694505044,
8.643807873970283
],
[
3.0028328614361395,
6.623358654767501,
6.71960049587988
],
[
3.002832861254146,
0.8346478859965238,
6.719600495819186
],
[
2.0954238834246106,
5.424454271313521,
1.5786604485963132
],
[
4.075608383588776,
0.8346478859965237,
3.5028678266867175
],
[
3.5392206226296956,
7.458006540764025,
1.1803247713223963
],
[
5.898701037559842,
7.458006540764025,
1.9672079521518637
],
[
5.898698678027186,
5.7963701414883415,
5.898116555251261
],
[
4.193268593531095,
3.7290032703820124,
3.150062013193226
],
[
1.179742566997729,
1.6616363992756837,
4.324351767315337
],
[
2.8851726514938214,
3.729003270382012,
7.07240630937337
]
] |
[
[
4.718960829860294,
0,
1.573766361658934
],
[
2.359480415164622,
7.458006540764025,
0.7868831809076627
],
[
0,
0,
7.86181878
]
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
25,
25,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.267303
| 0
| 0
| 140
| 140
|
[
"Bi",
"Mn",
"Ti"
] |
mp-1077418
|
mp-1077418
|
USbPd
|
# generated using pymatgen
data_USbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66198077
_cell_length_b 4.66198077
_cell_length_c 7.31293600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001091
_symmetry_Int_Tables_number 1
_chemical_formula_structural USbPd
_chemical_formula_sum 'U2 Sb2 Pd2'
_cell_volume 137.64591021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.50000000 1
U U1 1 0.00000000 0.00000000 0.00000000 1
Sb Sb2 1 0.33333300 0.66666700 0.75000000 1
Sb Sb3 1 0.66666700 0.33333300 0.25000000 1
Pd Pd4 1 0.33333300 0.66666700 0.25000000 1
Pd Pd5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_USbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66198077
_cell_length_b 4.66198077
_cell_length_c 7.31293600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USbPd
_chemical_formula_sum 'U2 Sb2 Pd2'
_cell_volume 137.64592540
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.50000000 1.0
U U1 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb2 1 0.33333333 0.66666667 0.75000000 1.0
Sb Sb3 1 0.66666667 0.33333333 0.25000000 1.0
Pd Pd4 1 0.33333333 0.66666667 0.25000000 1.0
Pd Pd5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
3.656468
],
[
0,
0,
0
],
[
2.3309900006089705,
1.3457980002342589,
1.8282340000000001
],
[
-9.131969253955655e-16,
2.6915960004685178,
5.484702
],
[
2.3309900006089705,
1.3457980002342589,
5.484702
],
[
-9.131969253955655e-16,
2.6915960004685178,
1.8282339999999997
]
] |
[
[
4.661980001217941,
0,
1.320631451847861e-15
],
[
-2.3309900006089728,
4.037394000702777,
2.854639913833507e-16
],
[
0,
0,
7.312936
]
] |
[
92,
92,
51,
51,
46,
46
] |
[
1,
1,
1
] | -0.414607
| 0
| 0.063489
| 194
| 194
|
[
"Pd",
"Sb",
"U"
] |
mp-19767
|
mp-19767
|
DyCoSi
|
# generated using pymatgen
data_DyCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19649800
_cell_length_b 6.83775700
_cell_length_c 6.94274600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCoSi
_chemical_formula_sum 'Dy4 Co4 Si4'
_cell_volume 199.21955247
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.18608400 0.52008800 1
Dy Dy1 1 0.25000000 0.81391600 0.47991200 1
Dy Dy2 1 0.75000000 0.31391600 0.02008800 1
Dy Dy3 1 0.25000000 0.68608400 0.97991200 1
Co Co4 1 0.25000000 0.06613300 0.14303700 1
Co Co5 1 0.75000000 0.93386700 0.85696300 1
Co Co6 1 0.25000000 0.43386700 0.64303700 1
Co Co7 1 0.75000000 0.56613300 0.35696300 1
Si Si8 1 0.75000000 0.89248800 0.19369000 1
Si Si9 1 0.25000000 0.10751200 0.80631000 1
Si Si10 1 0.75000000 0.60751200 0.69369000 1
Si Si11 1 0.25000000 0.39248800 0.30631000 1
|
# generated using pymatgen
data_DyCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19649800
_cell_length_b 6.83775700
_cell_length_c 6.94274600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCoSi
_chemical_formula_sum 'Dy4 Co4 Si4'
_cell_volume 199.21955247
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.18608400 0.52008800 1.0
Dy Dy1 1 0.25000000 0.81391600 0.47991200 1.0
Dy Dy2 1 0.75000000 0.31391600 0.02008800 1.0
Dy Dy3 1 0.25000000 0.68608400 0.97991200 1.0
Co Co4 1 0.25000000 0.06613300 0.14303700 1.0
Co Co5 1 0.75000000 0.93386700 0.85696300 1.0
Co Co6 1 0.25000000 0.43386700 0.64303700 1.0
Co Co7 1 0.75000000 0.56613300 0.35696300 1.0
Si Si8 1 0.75000000 0.89248800 0.19369000 1.0
Si Si9 1 0.25000000 0.10751200 0.80631000 1.0
Si Si10 1 0.75000000 0.60751200 0.69369000 1.0
Si Si11 1 0.25000000 0.39248800 0.30631000 1.0
|
[
[
3.1473735,
1.272397173588,
3.610838881648
],
[
1.0491244999999996,
5.565359826412,
3.3319071183520004
],
[
3.1473735,
2.1464813264119997,
0.13946588164800033
],
[
1.0491244999999998,
4.691275673588,
6.803280118352
],
[
1.0491245,
0.452201383681,
0.993069559602
],
[
3.1473734999999996,
6.3855556163189995,
5.949676440398001
],
[
1.0491244999999998,
2.966677116319,
4.464442559601999
],
[
3.1473734999999996,
3.871079883681,
2.478303440398
],
[
3.1473734999999996,
6.102616069415999,
1.3447404727400005
],
[
1.0491245,
0.735140930584,
5.59800552726
],
[
3.1473734999999996,
4.154019430584,
4.816113472740001
],
[
1.0491244999999998,
2.683737569416,
2.1266325272600004
]
] |
[
[
4.196498,
0,
2.569613921664135e-16
],
[
-4.1869186116987043e-16,
6.837757,
4.1869186116987043e-16
],
[
0,
0,
6.942746
]
] |
[
66,
66,
66,
66,
27,
27,
27,
27,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.70026
| 0
| 0
| 62
| 62
|
[
"Co",
"Dy",
"Si"
] |
mp-1225998
|
mp-1225998
|
CoPt
|
# generated using pymatgen
data_CoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57142076
_cell_length_b 4.57142076
_cell_length_c 4.57141997
_cell_angle_alpha 34.50371952
_cell_angle_beta 34.50371952
_cell_angle_gamma 34.50371900
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPt
_chemical_formula_sum 'Co1 Pt1'
_cell_volume 27.34759450
_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
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71151590
_cell_length_b 2.71151590
_cell_length_c 12.88503059
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPt
_chemical_formula_sum 'Co3 Pt3'
_cell_volume 82.04278563
_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
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.66666667 0.33333333 0.33333333 1.0
Co Co2 1 0.33333333 0.66666667 0.66666667 1.0
Pt Pt3 1 0.33333333 0.66666667 0.16666667 1.0
Pt Pt4 1 1.00000000 1.00000000 0.50000000 1.0
Pt Pt5 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
0,
0,
0
],
[
1.8797125349512505,
1.1550951856924982,
3.0898704860359407
]
] |
[
[
2.5895257979907447,
0,
0.8041605010359404
],
[
1.169899271911756,
2.310190371384996,
0.8041605010359404
],
[
0,
0,
4.57141997
]
] |
[
27,
78
] |
[
1,
1,
1
] | -0.027106
| 0
| 0.058714
| 166
| 166
|
[
"Co",
"Pt"
] |
mp-863669
|
mp-863669
|
Pm2CuPt
|
# generated using pymatgen
data_Pm2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05562964
_cell_length_b 5.05562964
_cell_length_c 5.05562964
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CuPt
_chemical_formula_sum 'Pm2 Cu1 Pt1'
_cell_volume 91.37150023
_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
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pm2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14974000
_cell_length_b 7.14974000
_cell_length_c 7.14974000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CuPt
_chemical_formula_sum 'Pm8 Cu4 Pt4'
_cell_volume 365.48600139
_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
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
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.378303700365578,
3.095928236622653,
7.58344446
],
[
1.4594345667885265,
1.031976078874219,
2.5278148200000015
],
[
2.918869133577052,
2.0639521577484357,
5.05562964
],
[
0,
0,
0
]
] |
[
[
4.378303700365577,
0,
2.5278148199999997
],
[
1.4594345667885267,
4.12790431549687,
2.5278148199999997
],
[
0,
0,
5.05562964
]
] |
[
61,
61,
29,
78
] |
[
1,
1,
1
] | -0.64075
| 0
| 0
| 225
| 225
|
[
"Pm",
"Cu",
"Pt"
] |
mp-20273
|
mp-20273
|
Ca3PbO
|
# generated using pymatgen
data_Ca3PbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88350800
_cell_length_b 4.88350800
_cell_length_c 4.88350800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3PbO
_chemical_formula_sum 'Ca3 Pb1 O1'
_cell_volume 116.46507495
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.00000000 0.50000000 1
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ca3PbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88350800
_cell_length_b 4.88350800
_cell_length_c 4.88350800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3PbO
_chemical_formula_sum 'Ca3 Pb1 O1'
_cell_volume 116.46507495
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.441754,
0,
2.441754
],
[
-1.495143110202623e-16,
2.441754,
2.441754
],
[
2.441754,
2.441754,
2.990286220405246e-16
],
[
0,
0,
0
],
[
2.441754,
2.441754,
2.4417540000000004
]
] |
[
[
4.883508,
0,
2.990286220405246e-16
],
[
-2.990286220405246e-16,
4.883508,
2.990286220405246e-16
],
[
0,
0,
4.883508
]
] |
[
20,
20,
20,
82,
8
] |
[
1,
1,
1
] | -1.689313
| 0.7472
| 0
| 221
| 221
|
[
"Ca",
"O",
"Pb"
] |
mp-1105064
|
mp-1105064
|
Mg(SiNi)6
|
# generated using pymatgen
data_Mg(SiNi)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89449388
_cell_length_b 4.90883321
_cell_length_c 7.61262700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.90341997
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(SiNi)6
_chemical_formula_sum 'Mg1 Si6 Ni6'
_cell_volume 158.55249607
_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 0.99998100 0.00000000 0.00000000 1
Si Si1 1 0.99999300 0.00000000 0.34629800 1
Si Si2 1 0.99999300 0.00000000 0.65370200 1
Si Si3 1 0.33298500 0.66601300 0.00000000 1
Si Si4 1 0.66697200 0.33398700 0.00000000 1
Si Si5 1 0.33300700 0.66608000 0.50000000 1
Si Si6 1 0.66692700 0.33392000 0.50000000 1
Ni Ni7 1 0.49999300 0.00000000 0.25012000 1
Ni Ni8 1 0.49999000 0.50000300 0.25013600 1
Ni Ni9 1 0.99998800 0.49999700 0.25013600 1
Ni Ni10 1 0.49999300 0.00000000 0.74988000 1
Ni Ni11 1 0.49999000 0.50000300 0.74986400 1
Ni Ni12 1 0.99998800 0.49999700 0.74986400 1
|
# generated using pymatgen
data_Mg(SiNi)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90166354
_cell_length_b 4.90166354
_cell_length_c 7.61262700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(SiNi)6
_chemical_formula_sum 'Mg1 Si6 Ni6'
_cell_volume 158.39890599
_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 0.00000000 0.00000000 0.00000000 1.0
Si Si1 1 0.00000000 0.00000000 0.34629800 1.0
Si Si2 1 0.00000000 0.00000000 0.65370200 1.0
Si Si3 1 0.33333333 0.66666667 0.00000000 1.0
Si Si4 1 0.66666667 0.33333333 0.00000000 1.0
Si Si5 1 0.33333333 0.66666667 0.50000000 1.0
Si Si6 1 0.66666667 0.33333333 0.50000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.25012000 1.0
Ni Ni8 1 0.50000000 0.50000000 0.25012000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.25012000 1.0
Ni Ni10 1 0.50000000 0.00000000 0.74988000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.74988000 1.0
Ni Ni12 1 0.00000000 0.50000000 0.74988000 1.0
|
[
[
4.89440088461628,
0,
2.9969561885446507e-16
],
[
4.8944596185428395,
0,
2.636237504846
],
[
4.8944596185428395,
0,
4.976389495154001
],
[
-0.00010538753556092522,
2.8340887705540316,
2.999857923437368e-16
],
[
2.447141630193469,
1.421216712302957,
3.002819775879482e-16
],
[
-0.0001616742308660673,
2.8343738760213832,
3.8063135000000003
],
[
2.447085343529534,
1.4209316068356057,
3.8063135000000003
],
[
2.44721267854284,
0,
1.9040702652400001
],
[
1.2235670662670517,
2.127665507344943,
1.9041920672720005
],
[
3.6708189007623364,
2.127639975512046,
1.9041920672720005
],
[
2.44721267854284,
0,
5.70855673476
],
[
1.2235670662670517,
2.127665507344943,
5.708434932728
],
[
3.6708189007623364,
2.127639975512046,
5.708434932728
]
] |
[
[
4.89449388,
0,
2.9970131317941546e-16
],
[
-2.4472471741052515,
4.255305482856989,
3.005793439087363e-16
],
[
0,
0,
7.612627
]
] |
[
12,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.390729
| 0
| 0.059147
| 191
| 191
|
[
"Mg",
"Ni",
"Si"
] |
mp-975275
|
mp-975275
|
RbNa2Sb
|
# generated using pymatgen
data_RbNa2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63412784
_cell_length_b 5.63412784
_cell_length_c 5.63412784
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNa2Sb
_chemical_formula_sum 'Rb1 Na2 Sb1'
_cell_volume 126.46346958
_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 0.50000000 0.50000000 0.50000000 1
Na Na1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.75000000 0.75000000 0.75000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_RbNa2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96786000
_cell_length_b 7.96786000
_cell_length_c 7.96786000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNa2Sb
_chemical_formula_sum 'Rb4 Na8 Sb4'
_cell_volume 505.85387897
_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 0.00000000 0.50000000 0.00000000 1.0
Rb Rb1 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb3 1 0.50000000 0.00000000 0.00000000 1.0
Na Na4 1 0.75000000 0.25000000 0.75000000 1.0
Na Na5 1 0.75000000 0.25000000 0.25000000 1.0
Na Na6 1 0.75000000 0.75000000 0.25000000 1.0
Na Na7 1 0.75000000 0.75000000 0.75000000 1.0
Na Na8 1 0.25000000 0.25000000 0.25000000 1.0
Na Na9 1 0.25000000 0.25000000 0.75000000 1.0
Na Na10 1 0.25000000 0.75000000 0.75000000 1.0
Na Na11 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.2528652250727643,
2.300123058934857,
5.63412784
],
[
4.879297837609147,
3.4501845884022853,
8.451191759999999
],
[
1.6264326125363824,
1.1500615294674288,
2.8170639200000003
],
[
0,
0,
0
]
] |
[
[
4.879297837609148,
0,
2.8170639199999994
],
[
1.626432612536381,
4.600246117869713,
2.81706392
],
[
0,
0,
5.634127839999999
]
] |
[
37,
11,
11,
51
] |
[
1,
1,
1
] | -0.435531
| 0.5682
| 0.013858
| 225
| 225
|
[
"Rb",
"Na",
"Sb"
] |
mp-1080723
|
mp-1080723
|
HfCuGeAs
|
# generated using pymatgen
data_HfCuGeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73292400
_cell_length_b 3.73292400
_cell_length_c 9.49474400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCuGeAs
_chemical_formula_sum 'Hf2 Cu2 Ge2 As2'
_cell_volume 132.30661421
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.50000000 0.77306800 1
Hf Hf1 1 0.50000000 0.00000000 0.22693200 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Ge Ge4 1 0.50000000 0.50000000 0.00000000 1
Ge Ge5 1 0.00000000 0.00000000 0.00000000 1
As As6 1 0.00000000 0.50000000 0.31977500 1
As As7 1 0.50000000 0.00000000 0.68022500 1
|
# generated using pymatgen
data_HfCuGeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73292400
_cell_length_b 3.73292400
_cell_length_c 9.49474400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCuGeAs
_chemical_formula_sum 'Hf2 Cu2 Ge2 As2'
_cell_volume 132.30661421
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.50000000 0.77306800 1.0
Hf Hf1 1 0.50000000 0.00000000 0.22693200 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge4 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge5 1 0.00000000 0.00000000 0.00000000 1.0
As As6 1 0.00000000 0.50000000 0.31977500 1.0
As As7 1 0.50000000 0.00000000 0.68022500 1.0
|
[
[
-1.1428783570150836e-16,
1.866462,
7.340082754592
],
[
1.866462,
0,
2.154661245408
],
[
1.8664619999999998,
1.866462,
4.747372
],
[
0,
0,
4.747372
],
[
1.8664619999999998,
1.866462,
2.2857567140301673e-16
],
[
0,
0,
0
],
[
-1.1428783570150836e-16,
1.866462,
3.0361817626
],
[
1.866462,
0,
6.458562237400001
]
] |
[
[
3.732924,
0,
2.2857567140301673e-16
],
[
-2.2857567140301673e-16,
3.732924,
2.2857567140301673e-16
],
[
0,
0,
9.494744
]
] |
[
72,
72,
29,
29,
32,
32,
33,
33
] |
[
1,
1,
1
] | -0.502473
| 0
| 0
| 129
| 129
|
[
"As",
"Cu",
"Ge",
"Hf"
] |
mp-1225174
|
mp-1225174
|
Fe(CoSe2)2
|
# generated using pymatgen
data_Fe(CoSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21748197
_cell_length_b 6.21748197
_cell_length_c 6.12905245
_cell_angle_alpha 62.69049060
_cell_angle_beta 62.69049060
_cell_angle_gamma 33.02623358
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(CoSe2)2
_chemical_formula_sum 'Fe1 Co2 Se4'
_cell_volume 113.38765768
_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 0.73986300 0.73986300 0.28773800 1
Co Co1 1 0.99759400 0.99759400 0.00241300 1
Co Co2 1 0.26333500 0.26333500 0.70966400 1
Se Se3 1 0.11748000 0.11748000 0.55166400 1
Se Se4 1 0.88223600 0.88223600 0.45129300 1
Se Se5 1 0.36483700 0.36483700 0.97478400 1
Se Se6 1 0.63465500 0.63465500 0.02244400 1
|
# generated using pymatgen
data_Fe(CoSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.92207999
_cell_length_b 3.53445000
_cell_length_c 6.12905245
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.58972042
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(CoSe2)2
_chemical_formula_sum 'Fe2 Co4 Se8'
_cell_volume 226.77531528
_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
Fe Fe0 1 0.23986300 0.50000000 0.71226200 1.0
Fe Fe1 1 0.73986300 0.00000000 0.71226200 1.0
Co Co2 1 0.49759400 0.50000000 0.99758700 1.0
Co Co3 1 0.26333500 0.00000000 0.29033600 1.0
Co Co4 1 0.99759400 0.00000000 0.99758700 1.0
Co Co5 1 0.76333500 0.50000000 0.29033600 1.0
Se Se6 1 0.11748000 0.00000000 0.44833600 1.0
Se Se7 1 0.38223600 0.50000000 0.54870700 1.0
Se Se8 1 0.36483700 0.00000000 0.02521600 1.0
Se Se9 1 0.13465500 0.50000000 0.97755600 1.0
Se Se10 1 0.61748000 0.50000000 0.44833600 1.0
Se Se11 1 0.88223600 0.00000000 0.54870700 1.0
Se Se12 1 0.86483700 0.50000000 0.02521600 1.0
Se Se13 1 0.63465500 0.00000000 0.97755600 1.0
|
[
[
0.6416458005031996,
1.548528227668143,
2.1643402978837765
],
[
0.00614154382879097,
0.012986114497783375,
0.02071608789373732
],
[
1.9047035770250935,
3.819220041009129,
0.20728805739805323
],
[
2.530674812641579,
2.9689067004994762,
2.3187563620271336
],
[
0.02284298992247655,
2.4287370783457147,
0.07705186190667275
],
[
1.3397294578529533,
5.246024299464315,
-1.6984304128649752
],
[
1.2193233876889695,
0.12078754819239679,
4.112908932089615
]
] |
[
[
3.3886705115100075,
0,
-1.0046138331968457
],
[
-0.8336499883556534,
5.381730003225653,
-2.8119910746918158
],
[
0,
0,
6.21748197
]
] |
[
26,
27,
27,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.519572
| 0
| 0.061549
| 8
| 8
|
[
"Co",
"Fe",
"Se"
] |
mp-1222067
|
mp-1222067
|
Mn4Cr(Co2Ge)5
|
# generated using pymatgen
data_Mn4Cr(Co2Ge)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.60038451
_cell_length_b 16.60038451
_cell_length_c 16.60038443
_cell_angle_alpha 14.06976591
_cell_angle_beta 14.06976591
_cell_angle_gamma 14.06976635
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4Cr(Co2Ge)5
_chemical_formula_sum 'Mn4 Cr1 Co10 Ge5'
_cell_volume 235.31151391
_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 0.59982300 0.59982300 0.59982300 1
Mn Mn1 1 0.19994800 0.19994800 0.19994800 1
Mn Mn2 1 0.80005200 0.80005200 0.80005200 1
Mn Mn3 1 0.40017700 0.40017700 0.40017700 1
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1
Co Co5 1 0.05009500 0.05009500 0.05009500 1
Co Co6 1 0.85005300 0.85005300 0.85005300 1
Co Co7 1 0.45006400 0.45006400 0.45006400 1
Co Co8 1 0.65029700 0.65029700 0.65029700 1
Co Co9 1 0.25002000 0.25002000 0.25002000 1
Co Co10 1 0.34970300 0.34970300 0.34970300 1
Co Co11 1 0.14994700 0.14994700 0.14994700 1
Co Co12 1 0.74998000 0.74998000 0.74998000 1
Co Co13 1 0.94990500 0.94990500 0.94990500 1
Co Co14 1 0.54993600 0.54993600 0.54993600 1
Ge Ge15 1 0.69975300 0.69975300 0.69975300 1
Ge Ge16 1 0.50000000 0.50000000 0.50000000 1
Ge Ge17 1 0.10008300 0.10008300 0.10008300 1
Ge Ge18 1 0.30024700 0.30024700 0.30024700 1
Ge Ge19 1 0.89991700 0.89991700 0.89991700 1
|
# generated using pymatgen
data_Mn4Cr(Co2Ge)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06621793
_cell_length_b 4.06621793
_cell_length_c 49.30063388
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4Cr(Co2Ge)5
_chemical_formula_sum 'Mn12 Cr3 Co30 Ge15'
_cell_volume 705.93454993
_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
Mn Mn0 1 0.33333333 0.66666667 0.26648967 1.0
Mn Mn1 1 0.00000000 0.00000000 0.19994800 1.0
Mn Mn2 1 0.66666667 0.33333333 0.13338533 1.0
Mn Mn3 1 0.33333333 0.66666667 0.06684367 1.0
Mn Mn4 1 0.00000000 0.00000000 0.59982300 1.0
Mn Mn5 1 0.66666667 0.33333333 0.53328133 1.0
Mn Mn6 1 0.33333333 0.66666667 0.46671867 1.0
Mn Mn7 1 0.00000000 0.00000000 0.40017700 1.0
Mn Mn8 1 0.66666667 0.33333333 0.93315633 1.0
Mn Mn9 1 0.33333333 0.66666667 0.86661467 1.0
Mn Mn10 1 0.00000000 0.00000000 0.80005200 1.0
Mn Mn11 1 0.66666667 0.33333333 0.73351033 1.0
Cr Cr12 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr13 1 0.66666667 0.33333333 0.33333333 1.0
Cr Cr14 1 0.33333333 0.66666667 0.66666667 1.0
Co Co15 1 0.00000000 0.00000000 0.05009500 1.0
Co Co16 1 0.66666667 0.33333333 0.18338633 1.0
Co Co17 1 0.33333333 0.66666667 0.11673067 1.0
Co Co18 1 0.33333333 0.66666667 0.31696367 1.0
Co Co19 1 0.00000000 0.00000000 0.25002000 1.0
Co Co20 1 0.33333333 0.66666667 0.01636967 1.0
Co Co21 1 0.00000000 0.00000000 0.14994700 1.0
Co Co22 1 0.66666667 0.33333333 0.08331333 1.0
Co Co23 1 0.66666667 0.33333333 0.28323833 1.0
Co Co24 1 0.33333333 0.66666667 0.21660267 1.0
Co Co25 1 0.66666667 0.33333333 0.38342833 1.0
Co Co26 1 0.33333333 0.66666667 0.51671967 1.0
Co Co27 1 0.00000000 0.00000000 0.45006400 1.0
Co Co28 1 0.00000000 0.00000000 0.65029700 1.0
Co Co29 1 0.66666667 0.33333333 0.58335333 1.0
Co Co30 1 0.00000000 0.00000000 0.34970300 1.0
Co Co31 1 0.66666667 0.33333333 0.48328033 1.0
Co Co32 1 0.33333333 0.66666667 0.41664667 1.0
Co Co33 1 0.33333333 0.66666667 0.61657167 1.0
Co Co34 1 0.00000000 0.00000000 0.54993600 1.0
Co Co35 1 0.33333333 0.66666667 0.71676167 1.0
Co Co36 1 0.00000000 0.00000000 0.85005300 1.0
Co Co37 1 0.66666667 0.33333333 0.78339733 1.0
Co Co38 1 0.66666667 0.33333333 0.98363033 1.0
Co Co39 1 0.33333333 0.66666667 0.91668667 1.0
Co Co40 1 0.66666667 0.33333333 0.68303633 1.0
Co Co41 1 0.33333333 0.66666667 0.81661367 1.0
Co Co42 1 0.00000000 0.00000000 0.74998000 1.0
Co Co43 1 0.00000000 0.00000000 0.94990500 1.0
Co Co44 1 0.66666667 0.33333333 0.88326933 1.0
Ge Ge45 1 0.66666667 0.33333333 0.03308633 1.0
Ge Ge46 1 0.33333333 0.66666667 0.16666667 1.0
Ge Ge47 1 0.00000000 0.00000000 0.10008300 1.0
Ge Ge48 1 0.00000000 0.00000000 0.30024700 1.0
Ge Ge49 1 0.66666667 0.33333333 0.23325033 1.0
Ge Ge50 1 0.33333333 0.66666667 0.36641967 1.0
Ge Ge51 1 1.00000000 1.00000000 0.50000000 1.0
Ge Ge52 1 0.66666667 0.33333333 0.43341633 1.0
Ge Ge53 1 0.66666667 0.33333333 0.63358033 1.0
Ge Ge54 1 0.33333333 0.66666667 0.56658367 1.0
Ge Ge55 1 0.00000000 0.00000000 0.69975300 1.0
Ge Ge56 1 0.66666667 0.33333333 0.83333333 1.0
Ge Ge57 1 0.33333333 0.66666667 0.76674967 1.0
Ge Ge58 1 0.33333333 0.66666667 0.96691367 1.0
Ge Ge59 1 0.00000000 0.00000000 0.89991700 1.0
|
[
[
3.6125432073296406,
2.1068777619472265,
3.9263205354770108
],
[
1.2042232278841372,
0.7023171748096089,
6.841893352479261
],
[
4.8184588088661044,
2.8101819490106292,
10.754499642288481
],
[
2.4101388294206014,
1.4056213618730116,
13.67007245929073
],
[
0,
0,
0
],
[
0.30170625663100337,
0.17595864360777483,
14.15549070498949
],
[
5.119598933385653,
2.9858104177007645,
8.314193600882145
],
[
2.710592368187961,
1.5808494056630313,
11.23533020438307
],
[
3.916532060452572,
2.284167642722929,
1.4629296606156426
],
[
1.5057909628282955,
0.8781950309375359,
4.398122145797431
],
[
2.1061499762976696,
1.2283314810973085,
16.133463334152104
],
[
0.9030831033645884,
0.5266887061194732,
9.282199393885598
],
[
4.516891073921946,
2.6343040928827017,
13.198270848970308
],
[
5.720975780119238,
3.3365404802124625,
3.4409022897782546
],
[
3.3120896685622805,
1.931649718157206,
6.361062790384673
],
[
4.214389823262091,
2.4578817993905826,
15.649606853084558
],
[
3.011341018375121,
1.7562495619101193,
8.79819649738387
],
[
0.6027680862840744,
0.3515414498093008,
11.71581913046458
],
[
1.8082922134881496,
1.0546173244296548,
1.9467861416831915
],
[
5.419913950466167,
3.1609576740109375,
5.880573864303161
]
] |
[
[
4.035606455231486,
0,
0.4980042823838707
],
[
1.9870755815187555,
3.5124991238202377,
0.4980042823838707
],
[
0,
0,
16.60038443
]
] |
[
25,
25,
25,
25,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.235479
| 0
| 0
| 166
| 166
|
[
"Co",
"Cr",
"Ge",
"Mn"
] |
mp-1183856
|
mp-1183856
|
DyEr3
|
# generated using pymatgen
data_DyEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17737964
_cell_length_b 7.17737964
_cell_length_c 5.61262700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999671
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyEr3
_chemical_formula_sum 'Dy2 Er6'
_cell_volume 250.39673655
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.33333300 0.66666700 0.75000000 1
Dy Dy1 1 0.66666700 0.33333300 0.25000000 1
Er Er2 1 0.16624800 0.33249600 0.25000000 1
Er Er3 1 0.66750400 0.83375200 0.25000000 1
Er Er4 1 0.16624800 0.83375200 0.25000000 1
Er Er5 1 0.83375200 0.66750400 0.75000000 1
Er Er6 1 0.33249600 0.16624800 0.75000000 1
Er Er7 1 0.83375200 0.16624800 0.75000000 1
|
# generated using pymatgen
data_DyEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17737964
_cell_length_b 7.17737964
_cell_length_c 5.61262700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyEr3
_chemical_formula_sum 'Dy2 Er6'
_cell_volume 250.39672805
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.33333333 0.66666667 0.75000000 1.0
Dy Dy1 1 0.66666667 0.33333333 0.25000000 1.0
Er Er2 1 0.16624800 0.33249600 0.25000000 1.0
Er Er3 1 0.66750400 0.83375200 0.25000000 1.0
Er Er4 1 0.16624800 0.83375200 0.25000000 1.0
Er Er5 1 0.83375200 0.66750400 0.75000000 1.0
Er Er6 1 0.33249600 0.16624800 0.75000000 1.0
Er Er7 1 0.83375200 0.16624800 0.75000000 1.0
|
[
[
1.4031567500000015,
4.143862204608367,
-2.379460840519069e-7
],
[
4.209470250000001,
2.0719311023041835,
3.5886897010269587
],
[
4.209470250000002,
5.182430101224952,
-1.7988526019959554
],
[
4.209470250000001,
2.0667264113751944,
-1.1867418136766152e-7
],
[
4.209470250000002,
5.182430101224951,
1.798852006831885
],
[
1.4031567499999997,
1.0333632056875972,
5.387542065076829
],
[
1.4031567500000015,
4.149066895537354,
3.5886895817550557
],
[
1.4031567500000004,
1.0333632056875965,
1.789837456248989
]
] |
[
[
5.612627,
0,
3.4367428451790056e-16
],
[
2.379759169384502e-15,
6.215793306912549,
-3.588690176919126
],
[
0,
0,
7.17737964
]
] |
[
66,
66,
68,
68,
68,
68,
68,
68
] |
[
1,
1,
1
] | 0.01036
| 0
| 0.01036
| 194
| 194
|
[
"Dy",
"Er"
] |
mp-1209140
|
mp-1209140
|
RbGa(SeO4)2
|
# generated using pymatgen
data_RbGa(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14955436
_cell_length_b 5.14955436
_cell_length_c 9.07224100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000465
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbGa(SeO4)2
_chemical_formula_sum 'Rb1 Ga1 Se2 O8'
_cell_volume 208.34567250
_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 0.00000000 0.00000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.66666700 0.33333300 0.80013100 1
Se Se3 1 0.33333300 0.66666700 0.19986900 1
O O4 1 0.93175600 0.25807400 0.85835500 1
O O5 1 0.32631700 0.06824400 0.85835500 1
O O6 1 0.67368300 0.74192600 0.14164500 1
O O7 1 0.74192600 0.67368300 0.85835500 1
O O8 1 0.25807400 0.93175600 0.14164500 1
O O9 1 0.06824400 0.32631700 0.14164500 1
O O10 1 0.66666700 0.33333300 0.61891300 1
O O11 1 0.33333300 0.66666700 0.38108700 1
|
# generated using pymatgen
data_RbGa(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14955436
_cell_length_b 5.14955436
_cell_length_c 9.07224100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbGa(SeO4)2
_chemical_formula_sum 'Rb1 Ga1 Se2 O8'
_cell_volume 208.34568211
_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 0.00000000 0.00000000 0.50000000 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1.0
Se Se2 1 0.66666667 0.33333333 0.80013100 1.0
Se Se3 1 0.33333333 0.66666667 0.19986900 1.0
O O4 1 0.93175600 0.25807400 0.85835500 1.0
O O5 1 0.32631800 0.06824400 0.85835500 1.0
O O6 1 0.67368200 0.74192600 0.14164500 1.0
O O7 1 0.74192600 0.67368200 0.85835500 1.0
O O8 1 0.25807400 0.93175600 0.14164500 1.0
O O9 1 0.06824400 0.32631800 0.14164500 1.0
O O10 1 0.66666667 0.33333333 0.61891300 1.0
O O11 1 0.33333333 0.66666667 0.38108700 1.0
|
[
[
0,
0,
4.5361205
],
[
0,
0,
0
],
[
3.2753229765166403e-16,
2.9730966656070352,
1.8132597364289993
],
[
2.574776999032492,
1.4865483328035172,
7.258981263571002
],
[
-0.4887699177263372,
1.4552624365913347,
1.2850375764450004
],
[
1.5588704115172327,
3.3087310347357457,
1.2850375764450015
],
[
1.5046765052415962,
0.30433955362653115,
7.787203423555001
],
[
-1.0701004937908942,
4.155305444784021,
1.2850375764450008
],
[
2.0860070813061533,
3.004382561819218,
7.787203423555001
],
[
4.133647410549724,
1.1509139636748065,
7.787203423555002
],
[
3.2753229765166403e-16,
2.9730966656070352,
3.457313105967
],
[
2.574776999032492,
1.4865483328035172,
5.614927894033
]
] |
[
[
5.149553998064982,
0,
1.4587499240787912e-15
],
[
-2.5747769990324905,
4.459644998410552,
3.1531926320046485e-16
],
[
0,
0,
9.072241
]
] |
[
37,
31,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.513997
| 2.5128
| 0
| 150
| 150
|
[
"Ga",
"O",
"Rb",
"Se"
] |
mp-5678
|
mp-5678
|
ErB2Rh3
|
# generated using pymatgen
data_ErB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42584336
_cell_length_b 5.42584336
_cell_length_c 3.12158500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999218
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErB2Rh3
_chemical_formula_sum 'Er1 B2 Rh3'
_cell_volume 79.58667015
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.33333300 0.66666700 0.00000000 1
B B2 1 0.66666700 0.33333300 0.00000000 1
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
Rh Rh4 1 0.00000000 0.50000000 0.50000000 1
Rh Rh5 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_ErB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42584336
_cell_length_b 5.42584336
_cell_length_c 3.12158500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErB2Rh3
_chemical_formula_sum 'Er1 B2 Rh3'
_cell_volume 79.58666393
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.33333333 0.66666667 0.00000000 1.0
B B2 1 0.66666667 0.33333333 0.00000000 1.0
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh4 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh5 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.1993421670726225e-15,
3.1326123713250005,
-4.2755379180976077e-7
],
[
5.99671083536311e-16,
1.5663061856624998,
2.712921466223105
],
[
1.560792500000001,
2.3494592784937502,
-1.3564611606653434
],
[
1.5607924999999996,
3.453588822205624e-17,
2.7129216799999996
],
[
1.5607925000000005,
2.3494592784937502,
1.3564605193346566
]
] |
[
[
3.121585,
0,
1.9114195392581952e-16
],
[
1.7990132506089334e-15,
4.6989185569875005,
-2.712922321330687
],
[
0,
0,
5.42584336
]
] |
[
68,
5,
5,
45,
45,
45
] |
[
1,
1,
1
] | -0.708033
| 0
| 0.012206
| 191
| 191
|
[
"B",
"Er",
"Rh"
] |
mp-19880
|
mp-19880
|
FeTe2
|
# generated using pymatgen
data_FeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89602800
_cell_length_b 5.26000900
_cell_length_c 6.25867800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeTe2
_chemical_formula_sum 'Fe2 Te4'
_cell_volume 128.25997914
_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
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
Te Te2 1 0.00000000 0.22763600 0.36137400 1
Te Te3 1 0.00000000 0.77236400 0.63862600 1
Te Te4 1 0.50000000 0.27236400 0.86137400 1
Te Te5 1 0.50000000 0.72763600 0.13862600 1
|
# generated using pymatgen
data_FeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89602800
_cell_length_b 5.26000900
_cell_length_c 6.25867800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeTe2
_chemical_formula_sum 'Fe2 Te4'
_cell_volume 128.25997914
_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
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1.0
Te Te2 1 0.00000000 0.22763600 0.36137400 1.0
Te Te3 1 0.00000000 0.77236400 0.63862600 1.0
Te Te4 1 0.50000000 0.27236400 0.86137400 1.0
Te Te5 1 0.50000000 0.72763600 0.13862600 1.0
|
[
[
0,
0,
0
],
[
1.9480139999999997,
2.6300045,
3.1293390000000003
],
[
-7.331760822486036e-17,
1.197367408724,
2.261723503572
],
[
-2.4876505104195317e-16,
4.062641591276001,
3.996954496428
],
[
1.948014,
1.432637091276,
5.391062503572
],
[
1.9480139999999997,
3.827371908724,
0.8676154964280003
]
] |
[
[
3.896028,
0,
2.385629109794232e-16
],
[
-3.220826592668135e-16,
5.260009,
3.220826592668135e-16
],
[
0,
0,
6.258678
]
] |
[
26,
26,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.462003
| 0.1232
| 0
| 58
| 58
|
[
"Fe",
"Te"
] |
mp-759978
|
mp-759978
|
LiCo7O7F
|
# generated using pymatgen
data_LiCo7O7F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29025216
_cell_length_b 3.29025216
_cell_length_c 20.87346400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000319
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCo7O7F
_chemical_formula_sum 'Li1 Co7 O7 F1'
_cell_volume 195.69670366
_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 0.33333300 0.66666700 0.84055700 1
Co Co1 1 0.33333300 0.66666700 0.34609000 1
Co Co2 1 0.33333300 0.66666700 0.09581900 1
Co Co3 1 0.33333300 0.66666700 0.59683600 1
Co Co4 1 0.66666700 0.33333300 0.22075800 1
Co Co5 1 0.66666700 0.33333300 0.72153500 1
Co Co6 1 0.66666700 0.33333300 0.47140000 1
Co Co7 1 0.66666700 0.33333300 0.97223700 1
O O8 1 0.33333300 0.66666700 0.99856200 1
O O9 1 0.33333300 0.66666700 0.24916200 1
O O10 1 0.33333300 0.66666700 0.75051000 1
O O11 1 0.33333300 0.66666700 0.49952700 1
O O12 1 0.66666700 0.33333300 0.37440100 1
O O13 1 0.66666700 0.33333300 0.12337700 1
O O14 1 0.66666700 0.33333300 0.62435700 1
F F15 1 0.66666700 0.33333300 0.87573500 1
|
# generated using pymatgen
data_LiCo7O7F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29025216
_cell_length_b 3.29025216
_cell_length_c 20.87346400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCo7O7F
_chemical_formula_sum 'Li1 Co7 O7 F1'
_cell_volume 195.69671011
_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 0.33333333 0.66666667 0.84055700 1.0
Co Co1 1 0.33333333 0.66666667 0.34609000 1.0
Co Co2 1 0.33333333 0.66666667 0.09581900 1.0
Co Co3 1 0.33333333 0.66666667 0.59683600 1.0
Co Co4 1 0.66666667 0.33333333 0.22075800 1.0
Co Co5 1 0.66666667 0.33333333 0.72153500 1.0
Co Co6 1 0.66666667 0.33333333 0.47140000 1.0
Co Co7 1 0.66666667 0.33333333 0.97223700 1.0
O O8 1 0.33333333 0.66666667 0.99856200 1.0
O O9 1 0.33333333 0.66666667 0.24916200 1.0
O O10 1 0.33333333 0.66666667 0.75051000 1.0
O O11 1 0.33333333 0.66666667 0.49952700 1.0
O O12 1 0.66666667 0.33333333 0.37440100 1.0
O O13 1 0.66666667 0.33333333 0.12337700 1.0
O O14 1 0.66666667 0.33333333 0.62435700 1.0
F F15 1 0.66666667 0.33333333 0.87573500 1.0
|
[
[
1.6451260006772301,
0.9498140004045474,
3.3281277205520006
],
[
1.6451260006772301,
0.9498140004045474,
13.64936684424
],
[
1.6451260006772301,
0.9498140004045474,
18.873389552984
],
[
1.6451260006772301,
0.9498140004045474,
8.415429240095998
],
[
2.483105572509614e-16,
1.899628000809095,
16.265479834287998
],
[
2.483105572509614e-16,
1.899628000809095,
5.812529152759997
],
[
2.483105572509614e-16,
1.899628000809095,
11.0337130704
],
[
2.483105572509614e-16,
1.899628000809095,
0.579509981032
],
[
1.6451260006772301,
0.9498140004045474,
0.030016041232001738
],
[
1.6451260006772301,
0.9498140004045474,
15.672589962832
],
[
1.6451260006772301,
0.9498140004045474,
5.20772053336
],
[
1.6451260006772301,
0.9498140004045474,
10.446605148471999
],
[
2.483105572509614e-16,
1.899628000809095,
13.058418204936
],
[
2.483105572509614e-16,
1.899628000809095,
18.298158632072
],
[
2.483105572509614e-16,
1.899628000809095,
7.8409706373519965
],
[
2.483105572509614e-16,
1.899628000809095,
2.593841003959997
]
] |
[
[
3.2902520013544603,
0,
9.320525348368904e-16
],
[
-1.6451260006772304,
2.8494420012136423,
2.0146983880658327e-16
],
[
0,
0,
20.873464
]
] |
[
3,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] | -1.458385
| 0
| 0.061191
| 156
| 156
|
[
"Co",
"F",
"Li",
"O"
] |
mp-1516906
|
mp-1516906
|
NaPrEuWO6
|
# generated using pymatgen
data_NaPrEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65241438
_cell_length_b 5.98995106
_cell_length_c 8.19299721
_cell_angle_alpha 90.01715920
_cell_angle_beta 89.77126651
_cell_angle_gamma 90.02182268
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPrEuWO6
_chemical_formula_sum 'Na2 Pr2 Eu2 W2 O12'
_cell_volume 277.39367978
_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 0.00103594 0.49701040 0.99968192 1
Na Na1 1 0.50103222 0.00303177 0.49972341 1
Pr Pr2 1 0.52435484 0.57662364 0.24840839 1
Pr Pr3 1 0.02418001 0.92331621 0.74852631 1
Eu Eu4 1 0.97714239 0.07502695 0.25405352 1
Eu Eu5 1 0.47704724 0.42507451 0.75406696 1
W W6 1 0.50012998 0.00390346 -0.00029011 1
W W7 1 0.00013796 0.49605599 0.49969272 1
O O8 1 0.21435109 0.16740051 0.93528579 1
O O9 1 0.27989982 0.67443499 0.56140149 1
O O10 1 0.78012569 0.82550965 0.06146787 1
O O11 1 0.71456495 0.33261546 0.43536053 1
O O12 1 0.33526724 0.72373273 0.93601609 1
O O13 1 0.15579707 0.21470637 0.56511474 1
O O14 1 0.65605563 0.28556661 0.06512781 1
O O15 1 0.83556141 0.77600619 0.43608488 1
O O16 1 0.38298000 0.95967899 0.22406575 1
O O17 1 0.12850671 0.46591397 0.27637088 1
O O18 1 0.62872075 0.03418215 0.77602582 1
O O19 1 0.88310906 0.54020945 0.72381521 1
|
# generated using pymatgen
data_NaPrEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65241438
_cell_length_b 5.98995106
_cell_length_c 9.93505097
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.44705737
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPrEuWO6
_chemical_formula_sum 'Na2 Pr2 Eu2 W2 O12'
_cell_volume 277.39371243
_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 0.00071786 0.75301069 0.99968192 1.0
Na Na1 1 0.00071786 0.24698931 0.49968192 1.0
Pr Pr2 1 0.77276323 0.67339744 0.24840839 1.0
Pr Pr3 1 0.77276323 0.32660256 0.74840839 1.0
Eu Eu4 1 0.23119591 0.17499413 0.25405352 1.0
Eu Eu5 1 0.23119591 0.82500587 0.75405352 1.0
W W6 1 0.49983987 0.24611763 0.99970989 1.0
W W7 1 0.49983987 0.75388237 0.49970989 1.0
O O8 1 0.14963688 0.08262057 0.93528579 1.0
O O9 1 0.84130131 0.57558610 0.56140149 1.0
O O10 1 0.84130131 0.42441390 0.06140149 1.0
O O11 1 0.14963688 0.91737943 0.43528579 1.0
O O12 1 0.27128333 0.52628835 0.93601609 1.0
O O13 1 0.72091181 0.03531472 0.56511474 1.0
O O14 1 0.72091181 0.96468528 0.06511474 1.0
O O15 1 0.27128333 0.47371165 0.43601609 1.0
O O16 1 0.60704575 0.29034209 0.22406575 1.0
O O17 1 0.40487759 0.78410712 0.27637088 1.0
O O18 1 0.40487759 0.21589288 0.77637088 1.0
O O19 1 0.60704575 0.70965791 0.72406575 1.0
|
[
[
5.647644170707377,
2.9770676242147682,
0.0260394784444098
],
[
2.8203570754607634,
0.018160151801784447,
4.110029472649615
],
[
2.6898335303343566,
3.453946979783263,
6.169555414947958
],
[
5.517794884196617,
5.530618264132267,
2.083999187957907
],
[
0.12937028731093142,
0.44940770613367487,
6.112187807584565
],
[
2.956888890620861,
2.5461752140396996,
2.027491805453488
],
[
2.8254588516523698,
0.02338153163076141,
0.013663559956998523
],
[
5.652717714715754,
2.9713507556920438,
4.122468150095145
],
[
4.4411585274369205,
1.0027207450750337,
0.5482319978249298
],
[
4.071806041753334,
4.039832110890659,
3.6108954697268043
],
[
1.2446882604142355,
4.944761824887094,
7.695833519086779
],
[
1.6141407902424785,
1.9923500942420969,
4.633127190970376
],
[
3.7589610522180177,
4.3351231263321015,
0.5405181530655725
],
[
4.772235062175936,
1.2860804981941565,
3.582448525103646
],
[
1.9447500736398307,
1.7105298182649,
7.667678709024188
],
[
0.931232510991513,
4.648238556857672,
4.625257676851604
],
[
3.4898075219297437,
5.748429511270043,
6.372871915900046
],
[
4.927061576417145,
2.7908015521533773,
5.949192618754137
],
[
2.098685188823712,
0.20474938168507711,
1.843459156632999
],
[
0.6619393607230666,
3.2358277892975003,
2.2663879665525455
]
] |
[
[
5.652369337999794,
0,
0.02256524031690532
],
[
0.0022742948630258635,
5.989950359619775,
0.001793897693089695
],
[
0,
0,
8.19299721
]
] |
[
11,
11,
59,
59,
63,
63,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.905075
| 0.3241
| 0
| 7
| 7
|
[
"Eu",
"Na",
"O",
"Pr",
"W"
] |
mp-28921
|
mp-28921
|
Tl5Se2Br
|
# generated using pymatgen
data_Tl5Se2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17061412
_cell_length_b 9.17061412
_cell_length_c 9.17061412
_cell_angle_alpha 122.66441441
_cell_angle_beta 122.66441441
_cell_angle_gamma 85.44390214
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl5Se2Br
_chemical_formula_sum 'Tl10 Se4 Br2'
_cell_volume 521.59441431
_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 0.50529300 0.71141400 0.50000000 1
Tl Tl1 1 0.00529300 0.50529300 0.79387900 1
Tl Tl2 1 0.71141400 0.21141400 0.20612100 1
Tl Tl3 1 0.99470700 0.49470700 0.20612100 1
Tl Tl4 1 0.21141400 0.00529300 0.50000000 1
Tl Tl5 1 0.49470700 0.28858600 0.50000000 1
Tl Tl6 1 0.78858600 0.99470700 0.50000000 1
Tl Tl7 1 0.28858600 0.78858600 0.79387900 1
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1
Tl Tl9 1 0.50000000 0.50000000 0.00000000 1
Se Se10 1 0.65838800 0.15838800 0.81677600 1
Se Se11 1 0.15838800 0.34161200 0.50000000 1
Se Se12 1 0.84161200 0.65838800 0.50000000 1
Se Se13 1 0.34161200 0.84161200 0.18322400 1
Br Br14 1 0.25000000 0.25000000 0.00000000 1
Br Br15 1 0.75000000 0.75000000 0.00000000 1
|
# generated using pymatgen
data_Tl5Se2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79884400
_cell_length_b 8.79884400
_cell_length_c 13.47447000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl5Se2Br
_chemical_formula_sum 'Tl20 Se8 Br4'
_cell_volume 1043.18882919
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.14693950 0.35306050 0.14164650 1.0
Tl Tl1 1 0.64693950 0.14693950 0.14164650 1.0
Tl Tl2 1 0.35306050 0.85306050 0.14164650 1.0
Tl Tl3 1 0.85306050 0.35306050 0.35835350 1.0
Tl Tl4 1 0.85306050 0.64693950 0.14164650 1.0
Tl Tl5 1 0.35306050 0.14693950 0.35835350 1.0
Tl Tl6 1 0.64693950 0.85306050 0.35835350 1.0
Tl Tl7 1 0.14693950 0.64693950 0.35835350 1.0
Tl Tl8 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl9 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.64693950 0.85306050 0.64164650 1.0
Tl Tl11 1 0.14693950 0.64693950 0.64164650 1.0
Tl Tl12 1 0.85306050 0.35306050 0.64164650 1.0
Tl Tl13 1 0.35306050 0.85306050 0.85835350 1.0
Tl Tl14 1 0.35306050 0.14693950 0.64164650 1.0
Tl Tl15 1 0.85306050 0.64693950 0.85835350 1.0
Tl Tl16 1 0.14693950 0.35306050 0.85835350 1.0
Tl Tl17 1 0.64693950 0.14693950 0.85835350 1.0
Tl Tl18 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl19 1 0.00000000 0.00000000 0.00000000 1.0
Se Se20 1 0.65838800 0.15838800 0.50000000 1.0
Se Se21 1 0.15838800 0.34161200 0.50000000 1.0
Se Se22 1 0.84161200 0.65838800 0.50000000 1.0
Se Se23 1 0.34161200 0.84161200 0.50000000 1.0
Se Se24 1 0.15838800 0.65838800 0.00000000 1.0
Se Se25 1 0.65838800 0.84161200 0.00000000 1.0
Se Se26 1 0.34161200 0.15838800 0.00000000 1.0
Se Se27 1 0.84161200 0.34161200 0.00000000 1.0
Br Br28 1 0.00000000 0.00000000 0.25000000 1.0
Br Br29 1 0.50000000 0.50000000 0.25000000 1.0
Br Br30 1 0.50000000 0.50000000 0.75000000 1.0
Br Br31 1 0.00000000 0.00000000 0.75000000 1.0
|
[
[
3.8887707379322136,
0.038994670423378355,
4.417422766026831
],
[
-0.447056300657272,
1.5575324490625826,
5.657907356669026
],
[
4.32613225046467,
3.722602305354326,
1.4368347689962933
],
[
5.85941581410893,
5.809682820799312,
-4.929438412508469
],
[
-0.009694788124816348,
5.24114008399353,
2.6773193596384885
],
[
1.5235887755194435,
7.328220599438517,
-3.6889538218662756
],
[
5.422054301576473,
2.126075185868364,
-1.9488504154779311
],
[
1.0862272629869891,
3.644612964507569,
-0.7083658248357383
],
[
0,
0,
0
],
[
2.7061797567258288,
3.6836076349309472,
-4.221072587919722
],
[
3.140572318113682,
6.200336777699009,
-6.331608881989359
],
[
-0.29669056368510394,
4.850486127093833,
5.7229433356297115
],
[
5.709050077136761,
2.5167291427680607,
-4.994474391469154
],
[
2.2717871953379754,
1.1668784921628859,
-2.110536293850084
],
[
1.3530898783629144,
1.8418038174654736,
2.474770766040139
],
[
4.059269635088744,
5.525411452396421,
-1.746301821879583
]
] |
[
[
7.720246238055028,
0,
-4.221072587320582
],
[
-2.30788672460337,
7.367215269861895,
-4.2210725885188625
],
[
0,
0,
9.17061412
]
] |
[
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
34,
34,
34,
34,
35,
35
] |
[
1,
1,
1
] | -0.681733
| 0.6185
| 0
| 140
| 140
|
[
"Br",
"Se",
"Tl"
] |
mp-1225832
|
mp-1225832
|
Cu2SnS3
|
# generated using pymatgen
data_Cu2SnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68403538
_cell_length_b 6.68403538
_cell_length_c 6.68403538
_cell_angle_alpha 146.13225980
_cell_angle_beta 131.94089956
_cell_angle_gamma 60.08663874
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SnS3
_chemical_formula_sum 'Cu2 Sn1 S3'
_cell_volume 122.63813807
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.16281700 0.16968400 0.99313300 1
Cu Cu1 1 0.82344900 0.83031600 0.99313300 1
Sn Sn2 1 0.51927100 0.50000000 0.01927100 1
S S3 1 0.93996200 0.67675100 0.26321100 1
S S4 1 0.58645900 0.32324900 0.26321100 1
S S5 1 0.21803800 0.00000000 0.21803800 1
|
# generated using pymatgen
data_Cu2SnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89368800
_cell_length_b 5.44358200
_cell_length_c 11.57203200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SnS3
_chemical_formula_sum 'Cu4 Sn2 S6'
_cell_volume 245.27627616
_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
Cu Cu0 1 0.50000000 0.49313300 0.33031600 1.0
Cu Cu1 1 0.00000000 0.99313300 0.16968400 1.0
Cu Cu2 1 0.00000000 0.99313300 0.83031600 1.0
Cu Cu3 1 0.50000000 0.49313300 0.66968400 1.0
Sn Sn4 1 0.50000000 0.51927100 0.00000000 1.0
Sn Sn5 1 0.00000000 0.01927100 0.50000000 1.0
S S6 1 0.00000000 0.26321100 0.32324900 1.0
S S7 1 0.50000000 0.76321100 0.17675100 1.0
S S8 1 0.00000000 0.21803800 0.00000000 1.0
S S9 1 0.50000000 0.76321100 0.82324900 1.0
S S10 1 0.00000000 0.26321100 0.67675100 1.0
S S11 1 0.50000000 0.71803800 0.50000000 1.0
|
[
[
2.5277933003839723,
4.123792568948814,
1.6182640782992215
],
[
0.5128942740820163,
0.8696541877229735,
1.6845530262243573
],
[
1.5379845077906869,
2.3679729257261486,
5.051365530620692
],
[
1.1635384292047397,
0.29573493280985047,
3.821532587807386
],
[
2.2417072894700927,
2.037018552402117,
0.6786347871103857
],
[
3.1971121320104703,
3.8517851948741826,
3.816578859115351
]
] |
[
[
3.724863801179299,
0,
-1.134105774702664
],
[
-0.6749070532440561,
4.925795876109302,
-2.2166687718610176
],
[
0,
0,
6.68403538
]
] |
[
29,
29,
50,
16,
16,
16
] |
[
1,
1,
1
] | -0.577156
| 0.0014
| 0.001301
| 44
| 44
|
[
"Cu",
"S",
"Sn"
] |
mp-1183785
|
mp-1183785
|
CoNi3
|
# generated using pymatgen
data_CoNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99085233
_cell_length_b 4.99085233
_cell_length_c 4.06891900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000438
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoNi3
_chemical_formula_sum 'Co2 Ni6'
_cell_volume 87.77262708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.33333300 0.66666700 0.75000000 1
Co Co1 1 0.66666700 0.33333300 0.25000000 1
Ni Ni2 1 0.16687700 0.33375400 0.25000000 1
Ni Ni3 1 0.66624600 0.83312300 0.25000000 1
Ni Ni4 1 0.16687700 0.83312300 0.25000000 1
Ni Ni5 1 0.83312300 0.66624600 0.75000000 1
Ni Ni6 1 0.33375400 0.16687700 0.75000000 1
Ni Ni7 1 0.83312300 0.16687700 0.75000000 1
|
# generated using pymatgen
data_CoNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99085233
_cell_length_b 4.99085233
_cell_length_c 4.06891900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoNi3
_chemical_formula_sum 'Co2 Ni6'
_cell_volume 87.77263094
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.33333333 0.66666667 0.75000000 1.0
Co Co1 1 0.66666667 0.33333333 0.25000000 1.0
Ni Ni2 1 0.16687700 0.33375400 0.25000000 1.0
Ni Ni3 1 0.66624600 0.83312300 0.25000000 1.0
Ni Ni4 1 0.16687700 0.83312300 0.25000000 1.0
Ni Ni5 1 0.83312300 0.66624600 0.75000000 1.0
Ni Ni6 1 0.33375400 0.16687700 0.75000000 1.0
Ni Ni7 1 0.83312300 0.16687700 0.75000000 1.0
|
[
[
1.0172297500000012,
2.881469809035227,
2.202751774132825e-7
],
[
3.0516892500000004,
1.4407349045176134,
2.495426275137589
],
[
3.0516892500000012,
3.6009281575692826,
-1.2461381933154094
],
[
3.0516892500000004,
1.4425531119671147,
1.1027658232648984e-7
],
[
3.0516892500000012,
3.600928157569283,
1.24613874386436
],
[
1.0172297500000003,
0.7212765559835576,
3.7415646887281766
],
[
1.0172297500000012,
2.879651601585725,
2.495426385136184
],
[
1.0172297500000003,
0.7212765559835576,
1.2492877515484067
]
] |
[
[
4.068919,
0,
2.491494314669925e-16
],
[
1.6547857676662925e-15,
4.32220471355284,
-2.4954258345872335
],
[
0,
0,
4.99085233
]
] |
[
27,
27,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | 0.0151
| 0
| 0.023696
| 194
| 194
|
[
"Co",
"Ni"
] |
mp-1185478
|
mp-1185478
|
Lu3In
|
# generated using pymatgen
data_Lu3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75496227
_cell_length_b 6.75496227
_cell_length_c 5.47118500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000260
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3In
_chemical_formula_sum 'Lu6 In2'
_cell_volume 216.20108792
_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
Lu Lu0 1 0.83110400 0.16889600 0.75000000 1
Lu Lu1 1 0.33779300 0.16889600 0.75000000 1
Lu Lu2 1 0.83110400 0.66220700 0.75000000 1
Lu Lu3 1 0.16889600 0.83110400 0.25000000 1
Lu Lu4 1 0.66220700 0.83110400 0.25000000 1
Lu Lu5 1 0.16889600 0.33779300 0.25000000 1
In In6 1 0.66666700 0.33333300 0.25000000 1
In In7 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_Lu3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75496227
_cell_length_b 6.75496227
_cell_length_c 5.47118500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3In
_chemical_formula_sum 'Lu6 In2'
_cell_volume 216.20109388
_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
Lu Lu0 1 0.83110400 0.16889600 0.75000000 1.0
Lu Lu1 1 0.33779200 0.16889600 0.75000000 1.0
Lu Lu2 1 0.83110400 0.66220800 0.75000000 1.0
Lu Lu3 1 0.16889600 0.83110400 0.25000000 1.0
Lu Lu4 1 0.66220800 0.83110400 0.25000000 1.0
Lu Lu5 1 0.16889600 0.33779200 0.25000000 1.0
In In6 1 0.66666667 0.33333333 0.25000000 1.0
In In7 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
1.3677962500000005,
0.9880363260805546,
1.7113292061665477
],
[
1.367796250000001,
3.873890272030277,
3.3774779333104323
],
[
1.3677962500000005,
0.9880363260805546,
5.043626398542517
],
[
4.103388750000002,
4.861932448079606,
1.6661521942966206
],
[
4.1033887500000015,
1.9760785021298828,
0.0000034671527342607954
],
[
4.103388750000002,
4.861932448079606,
-1.6661449980793492
],
[
4.1033887500000015,
1.94998959138672,
3.377481223487723
],
[
1.3677962500000016,
3.89997918277344,
1.7697544506737558e-7
]
] |
[
[
5.471185,
0,
3.350134598896506e-16
],
[
2.2397007338449644e-15,
5.84996877416016,
-3.3774808695368326
],
[
0,
0,
6.75496227
]
] |
[
71,
71,
71,
71,
71,
71,
49,
49
] |
[
1,
1,
1
] | -0.239791
| 0
| 0.00594
| 194
| 194
|
[
"In",
"Lu"
] |
mp-989608
|
mp-989608
|
Cs2NaAsCl6
|
# generated using pymatgen
data_Cs2NaAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56026267
_cell_length_b 7.56026267
_cell_length_c 7.56026267
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaAsCl6
_chemical_formula_sum 'Cs2 Na1 As1 Cl6'
_cell_volume 305.55940510
_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 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.23604100 0.76395900 0.76395900 1
Cl Cl5 1 0.23604100 0.76395900 0.23604100 1
Cl Cl6 1 0.76395900 0.23604100 0.76395900 1
Cl Cl7 1 0.76395900 0.76395900 0.23604100 1
Cl Cl8 1 0.23604100 0.23604100 0.76395900 1
Cl Cl9 1 0.76395900 0.23604100 0.23604100 1
|
# generated using pymatgen
data_Cs2NaAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.69182600
_cell_length_b 10.69182600
_cell_length_c 10.69182600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaAsCl6
_chemical_formula_sum 'Cs8 Na4 As4 Cl24'
_cell_volume 1222.23762145
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 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
As As12 1 0.00000000 0.00000000 0.00000000 1.0
As As13 1 0.00000000 0.50000000 0.50000000 1.0
As As14 1 0.50000000 0.00000000 0.50000000 1.0
As As15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.76395900 0.00000000 1.0
Cl Cl17 1 0.00000000 0.50000000 0.73604100 1.0
Cl Cl18 1 0.00000000 0.50000000 0.26395900 1.0
Cl Cl19 1 0.76395900 0.00000000 0.00000000 1.0
Cl Cl20 1 0.73604100 0.50000000 0.00000000 1.0
Cl Cl21 1 0.00000000 0.23604100 0.00000000 1.0
Cl Cl22 1 0.00000000 0.26395900 0.50000000 1.0
Cl Cl23 1 0.00000000 0.00000000 0.23604100 1.0
Cl Cl24 1 0.00000000 0.00000000 0.76395900 1.0
Cl Cl25 1 0.76395900 0.50000000 0.50000000 1.0
Cl Cl26 1 0.73604100 0.00000000 0.50000000 1.0
Cl Cl27 1 0.00000000 0.73604100 0.50000000 1.0
Cl Cl28 1 0.50000000 0.76395900 0.50000000 1.0
Cl Cl29 1 0.50000000 0.50000000 0.23604100 1.0
Cl Cl30 1 0.50000000 0.50000000 0.76395900 1.0
Cl Cl31 1 0.26395900 0.00000000 0.50000000 1.0
Cl Cl32 1 0.23604100 0.50000000 0.50000000 1.0
Cl Cl33 1 0.50000000 0.23604100 0.50000000 1.0
Cl Cl34 1 0.50000000 0.26395900 0.00000000 1.0
Cl Cl35 1 0.50000000 0.00000000 0.73604100 1.0
Cl Cl36 1 0.50000000 0.00000000 0.26395900 1.0
Cl Cl37 1 0.26395900 0.50000000 0.00000000 1.0
Cl Cl38 1 0.23604100 0.00000000 0.00000000 1.0
Cl Cl39 1 0.50000000 0.73604100 0.00000000 1.0
|
[
[
6.547379531503169,
4.629696465727891,
11.340394005
],
[
2.182459843834392,
1.5432321552426287,
3.780131335000001
],
[
4.36491968766878,
3.08646431048526,
7.56026267
],
[
0,
0,
0
],
[
5.517079523506144,
1.4570642446225015,
9.55586204411053
],
[
3.2127598518314158,
4.715864376348018,
9.55586204411053
],
[
5.517079523506144,
1.4570642446225015,
5.564663295889469
],
[
6.669239359343507,
4.715864376348018,
7.5602626699999975
],
[
2.060600015994053,
1.4570642446225022,
7.56026267
],
[
3.2127598518314158,
4.715864376348018,
5.564663295889469
]
] |
[
[
6.54737953150317,
0,
3.7801313349999996
],
[
2.1824598438343883,
6.172928620970523,
3.780131334999999
],
[
0,
0,
7.56026267
]
] |
[
55,
55,
11,
33,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.826976
| 3.1542
| 0.015451
| 225
| 225
|
[
"Cs",
"Na",
"As",
"Cl"
] |
mp-1189958
|
mp-1189958
|
TbAl3
|
# generated using pymatgen
data_TbAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.51424961
_cell_length_b 12.51424961
_cell_length_c 12.51424927
_cell_angle_alpha 28.41832250
_cell_angle_beta 28.41832250
_cell_angle_gamma 28.41832595
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAl3
_chemical_formula_sum 'Tb5 Al15'
_cell_volume 392.27412831
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Tb Tb1 1 0.86924100 0.86924100 0.86924100 1
Tb Tb2 1 0.13075900 0.13075900 0.13075900 1
Tb Tb3 1 0.59983500 0.59983500 0.59983500 1
Tb Tb4 1 0.40016500 0.40016500 0.40016500 1
Al Al5 1 0.50000000 0.50000000 0.00000000 1
Al Al6 1 0.00000000 0.50000000 0.50000000 1
Al Al7 1 0.50000000 0.00000000 0.50000000 1
Al Al8 1 0.36354100 0.87184800 0.36354100 1
Al Al9 1 0.36354100 0.36354100 0.87184800 1
Al Al10 1 0.87184800 0.36354100 0.36354100 1
Al Al11 1 0.63645900 0.12815200 0.63645900 1
Al Al12 1 0.63645900 0.63645900 0.12815200 1
Al Al13 1 0.12815200 0.63645900 0.63645900 1
Al Al14 1 0.11896100 0.56281600 0.11896100 1
Al Al15 1 0.11896100 0.11896100 0.56281600 1
Al Al16 1 0.56281600 0.11896100 0.11896100 1
Al Al17 1 0.88103900 0.43718400 0.88103900 1
Al Al18 1 0.88103900 0.88103900 0.43718400 1
Al Al19 1 0.43718400 0.88103900 0.88103900 1
|
# generated using pymatgen
data_TbAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14355559
_cell_length_b 6.14355559
_cell_length_c 36.00316852
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAl3
_chemical_formula_sum 'Tb15 Al45'
_cell_volume 1176.82243634
_cell_formula_units_Z 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.66666667 0.33333333 0.20257433 1.0
Tb Tb2 1 0.00000000 0.00000000 0.13075900 1.0
Tb Tb3 1 0.33333333 0.66666667 0.26650167 1.0
Tb Tb4 1 0.33333333 0.66666667 0.06683167 1.0
Tb Tb5 1 0.66666667 0.33333333 0.33333333 1.0
Tb Tb6 1 0.33333333 0.66666667 0.53590767 1.0
Tb Tb7 1 0.66666667 0.33333333 0.46409233 1.0
Tb Tb8 1 0.00000000 0.00000000 0.59983500 1.0
Tb Tb9 1 0.00000000 0.00000000 0.40016500 1.0
Tb Tb10 1 0.33333333 0.66666667 0.66666667 1.0
Tb Tb11 1 0.00000000 0.00000000 0.86924100 1.0
Tb Tb12 1 0.33333333 0.66666667 0.79742567 1.0
Tb Tb13 1 0.66666667 0.33333333 0.93316833 1.0
Tb Tb14 1 0.66666667 0.33333333 0.73349833 1.0
Al Al15 1 0.50000000 0.00000000 0.00000000 1.0
Al Al16 1 0.00000000 0.50000000 0.00000000 1.0
Al Al17 1 0.50000000 0.50000000 0.00000000 1.0
Al Al18 1 0.16389767 0.83610233 0.19964333 1.0
Al Al19 1 0.16389767 0.32779533 0.19964333 1.0
Al Al20 1 0.67220467 0.83610233 0.19964333 1.0
Al Al21 1 0.50276900 0.49723100 0.13369000 1.0
Al Al22 1 0.50276900 0.00553800 0.13369000 1.0
Al Al23 1 0.99446200 0.49723100 0.13369000 1.0
Al Al24 1 0.85204833 0.14795167 0.26691267 1.0
Al Al25 1 0.85204833 0.70409667 0.26691267 1.0
Al Al26 1 0.29590333 0.14795167 0.26691267 1.0
Al Al27 1 0.81461833 0.18538167 0.06642067 1.0
Al Al28 1 0.81461833 0.62923667 0.06642067 1.0
Al Al29 1 0.37076333 0.18538167 0.06642067 1.0
Al Al30 1 0.16666667 0.33333333 0.33333333 1.0
Al Al31 1 0.66666667 0.83333333 0.33333333 1.0
Al Al32 1 0.16666667 0.83333333 0.33333333 1.0
Al Al33 1 0.83056433 0.16943567 0.53297667 1.0
Al Al34 1 0.83056433 0.66112867 0.53297667 1.0
Al Al35 1 0.33887133 0.16943567 0.53297667 1.0
Al Al36 1 0.16943567 0.83056433 0.46702333 1.0
Al Al37 1 0.16943567 0.33887133 0.46702333 1.0
Al Al38 1 0.66112867 0.83056433 0.46702333 1.0
Al Al39 1 0.51871500 0.48128500 0.60024600 1.0
Al Al40 1 0.51871500 0.03743000 0.60024600 1.0
Al Al41 1 0.96257000 0.48128500 0.60024600 1.0
Al Al42 1 0.48128500 0.51871500 0.39975400 1.0
Al Al43 1 0.48128500 0.96257000 0.39975400 1.0
Al Al44 1 0.03743000 0.51871500 0.39975400 1.0
Al Al45 1 0.83333333 0.66666667 0.66666667 1.0
Al Al46 1 0.33333333 0.16666667 0.66666667 1.0
Al Al47 1 0.83333333 0.16666667 0.66666667 1.0
Al Al48 1 0.49723100 0.50276900 0.86631000 1.0
Al Al49 1 0.49723100 0.99446200 0.86631000 1.0
Al Al50 1 0.00553800 0.50276900 0.86631000 1.0
Al Al51 1 0.83610233 0.16389767 0.80035667 1.0
Al Al52 1 0.83610233 0.67220467 0.80035667 1.0
Al Al53 1 0.32779533 0.16389767 0.80035667 1.0
Al Al54 1 0.18538167 0.81461833 0.93357933 1.0
Al Al55 1 0.18538167 0.37076333 0.93357933 1.0
Al Al56 1 0.62923667 0.81461833 0.93357933 1.0
Al Al57 1 0.14795167 0.85204833 0.73308733 1.0
Al Al58 1 0.14795167 0.29590333 0.73308733 1.0
Al Al59 1 0.70409667 0.85204833 0.73308733 1.0
|
[
[
0,
0,
0
],
[
7.59932049330338,
4.575088959375335,
7.530702881482688
],
[
1.143157706992487,
0.6882257708034472,
7.9995692413221136
],
[
5.244044411274471,
3.1571203911767896,
4.318160475300819
],
[
3.498433789021395,
2.1061943390019917,
11.212111647503985
],
[
4.371239100147934,
2.6316573650893904,
1.5080114264024018
],
[
2.9778000197941945,
3.838595329124153e-18,
0.7540057132012017
],
[
1.3934390803537384,
2.63165736508939,
0.7540057132012016
],
[
6.205522456736814,
1.913430700323924,
6.882070682770736
],
[
3.1782492674137597,
1.913430700323924,
6.115537918650411
],
[
4.594838944648496,
4.58881042087691,
6.882070682770738
],
[
2.5369557435590515,
3.3498840298548567,
8.648201440034068
],
[
5.564228932882107,
3.3498840298548562,
9.414734204154394
],
[
4.147639255647371,
0.6745043093018712,
8.648201440034068
],
[
3.683436804756901,
0.6261291836167978,
3.52174184429709
],
[
1.0400139491853966,
0.6261291836167978,
2.8524034326312524
],
[
2.276983755206214,
2.9622777431803007,
3.52174184429709
],
[
5.059041395538966,
4.637185546561983,
12.008530278507711
],
[
7.70246425111047,
4.637185546561983,
12.677868690173549
],
[
6.465494445089652,
2.3010369869984797,
12.008530278507717
]
] |
[
[
5.955600039588389,
0,
1.5080114264024005
],
[
2.7868781607074773,
5.263314730178781,
1.5080114264024005
],
[
0,
0,
12.51424927
]
] |
[
65,
65,
65,
65,
65,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.431502
| 0
| 0.004027
| 166
| 166
|
[
"Al",
"Tb"
] |
mp-1024954
|
mp-1024954
|
HoCuSn
|
# generated using pymatgen
data_HoCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52092757
_cell_length_b 4.52092757
_cell_length_c 7.21970300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999371
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuSn
_chemical_formula_sum 'Ho2 Cu2 Sn2'
_cell_volume 127.79241866
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.99555000 1
Ho Ho1 1 0.00000000 0.00000000 0.49555000 1
Cu Cu2 1 0.66666700 0.33333300 0.31280500 1
Cu Cu3 1 0.33333300 0.66666700 0.81280500 1
Sn Sn4 1 0.66666700 0.33333300 0.72564600 1
Sn Sn5 1 0.33333300 0.66666700 0.22564600 1
|
# generated using pymatgen
data_HoCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52092757
_cell_length_b 4.52092757
_cell_length_c 7.21970300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuSn
_chemical_formula_sum 'Ho2 Cu2 Sn2'
_cell_volume 127.79241056
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.99555000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.49555000 1.0
Cu Cu2 1 0.66666667 0.33333333 0.31280500 1.0
Cu Cu3 1 0.33333333 0.66666667 0.81280500 1.0
Sn Sn4 1 0.66666667 0.33333333 0.72564600 1.0
Sn Sn5 1 0.33333333 0.66666667 0.22564600 1.0
|
[
[
0,
0,
0.03212767834999967
],
[
0,
0,
3.6419791783500006
],
[
2.7678126458098785e-16,
2.6101586668074805,
4.961343803085001
],
[
2.260463999909786,
1.3050793334037398,
1.3514923030850017
],
[
2.7678126458098785e-16,
2.6101586668074805,
1.9807543968620005
],
[
2.260463999909786,
1.3050793334037398,
5.590605896862001
]
] |
[
[
4.5209279998195715,
0,
1.280674671822183e-15
],
[
-2.2604639999097853,
3.9152380002112204,
2.7682697388887606e-16
],
[
0,
0,
7.219703
]
] |
[
67,
67,
29,
29,
50,
50
] |
[
1,
1,
1
] | -0.59627
| 0
| 0
| 186
| 186
|
[
"Ho",
"Cu",
"Sn"
] |
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