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-626083
|
mp-626083
|
Si2H2O5
|
# generated using pymatgen
data_Si2H2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97063730
_cell_length_b 8.97063730
_cell_length_c 5.22221603
_cell_angle_alpha 76.15780689
_cell_angle_beta 76.15780689
_cell_angle_gamma 37.20451143
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si2H2O5
_chemical_formula_sum 'Si4 H4 O10'
_cell_volume 245.87583075
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49739200 0.81849600 0.52564900 1
Si Si1 1 0.49645200 0.19004000 0.37237900 1
Si Si2 1 0.19004000 0.49645200 0.87237900 1
Si Si3 1 0.81849600 0.49739200 0.02564900 1
H H4 1 0.11550700 0.05756300 0.72781700 1
H H5 1 0.86574900 0.98094100 0.17637100 1
H H6 1 0.98094100 0.86574900 0.67637100 1
H H7 1 0.05756300 0.11550700 0.22781700 1
O O8 1 0.47545000 0.02097800 0.47249800 1
O O9 1 0.02097800 0.47545000 0.97249800 1
O O10 1 0.62573500 0.66308700 0.27278600 1
O O11 1 0.39572000 0.32894100 0.08181800 1
O O12 1 0.32894100 0.39572000 0.58181800 1
O O13 1 0.66308700 0.62573500 0.77278600 1
O O14 1 0.21841100 0.96265100 0.57082200 1
O O15 1 0.78288600 0.02370200 0.35658600 1
O O16 1 0.02370200 0.78288600 0.85658600 1
O O17 1 0.96265100 0.21841100 0.07082200 1
|
# generated using pymatgen
data_Si2H2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.00394799
_cell_length_b 5.72320600
_cell_length_c 5.22221603
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.62176207
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si2H2O5
_chemical_formula_sum 'Si8 H8 O20'
_cell_volume 491.75166101
_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 0.34205600 0.16055200 0.52564900 1.0
Si Si1 1 0.15675400 0.34679400 0.37237900 1.0
Si Si2 1 0.15675400 0.65320600 0.87237900 1.0
Si Si3 1 0.34205600 0.83944800 0.02564900 1.0
Si Si4 1 0.84205600 0.66055200 0.52564900 1.0
Si Si5 1 0.65675400 0.84679400 0.37237900 1.0
Si Si6 1 0.65675400 0.15320600 0.87237900 1.0
Si Si7 1 0.84205600 0.33944800 0.02564900 1.0
H H8 1 0.41346500 0.47102800 0.72781700 1.0
H H9 1 0.07665500 0.05759600 0.17637100 1.0
H H10 1 0.07665500 0.94240400 0.67637100 1.0
H H11 1 0.41346500 0.52897200 0.22781700 1.0
H H12 1 0.91346500 0.97102800 0.72781700 1.0
H H13 1 0.57665500 0.55759600 0.17637100 1.0
H H14 1 0.57665500 0.44240400 0.67637100 1.0
H H15 1 0.91346500 0.02897200 0.22781700 1.0
O O16 1 0.25178600 0.27276400 0.47249800 1.0
O O17 1 0.25178600 0.72723600 0.97249800 1.0
O O18 1 0.35558900 0.01867600 0.27278600 1.0
O O19 1 0.13766950 0.46661050 0.08181800 1.0
O O20 1 0.13766950 0.53338950 0.58181800 1.0
O O21 1 0.35558900 0.98132400 0.77278600 1.0
O O22 1 0.40946900 0.37212000 0.57082200 1.0
O O23 1 0.09670600 0.12040800 0.35658600 1.0
O O24 1 0.09670600 0.87959200 0.85658600 1.0
O O25 1 0.40946900 0.62788000 0.07082200 1.0
O O26 1 0.75178600 0.77276400 0.47249800 1.0
O O27 1 0.75178600 0.22723600 0.97249800 1.0
O O28 1 0.85558900 0.51867600 0.27278600 1.0
O O29 1 0.63766950 0.96661050 0.08181800 1.0
O O30 1 0.63766950 0.03338950 0.58181800 1.0
O O31 1 0.85558900 0.48132400 0.77278600 1.0
O O32 1 0.90946900 0.87212000 0.57082200 1.0
O O33 1 0.59670600 0.62040800 0.35658600 1.0
O O34 1 0.59670600 0.37959200 0.85658600 1.0
O O35 1 0.90946900 0.12788000 0.07082200 1.0
|
[
[
2.0370166212530445,
4.424392681682627,
0.7467443923861026
],
[
3.0968956017208136,
1.0272641347385527,
5.027163433703296
],
[
0.4237769682160368,
2.6835789003326873,
5.092455929362433
],
[
4.716744548926914,
2.688660084749938,
0.7082748369835961
],
[
1.3542235827836318,
0.3111576793725285,
1.1073888803736038
],
[
3.734972721044061,
5.302491620682859,
4.775412893101972
],
[
1.251515458276181,
4.679819497925528,
5.610420805583659
],
[
3.8634342400922317,
0.6243748600886445,
0.37689769017694624
],
[
2.665290443378606,
0.11339690075008081,
3.755911347897182
],
[
-0.07443396841884496,
2.5700522672145065,
3.5508931619338795
],
[
3.389083969218332,
3.584326948597046,
0.47174380197194277
],
[
4.507715389829188,
1.7780956206326786,
4.752945324109657
],
[
1.9423972592935346,
2.13907052935561,
5.255731805782773
],
[
0.8706098633982993,
3.3824201397107365,
1.1646405199548402
],
[
1.7431153836669053,
5.2036247451599795,
-0.6694726514201345
],
[
3.251803124320649,
0.12812152452943157,
6.388449719390171
],
[
0.3750019874447324,
4.231902280514242,
5.627123898558998
],
[
4.613193862493345,
1.180624010378773,
0.064570156942
]
] |
[
[
5.0705543041807655,
0,
-1.249407584554728
],
[
-0.4498566681931318,
5.405515337500277,
-1.82568338256409
],
[
0,
0,
8.9706373
]
] |
[
14,
14,
14,
14,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.559605
| 5.2745
| 0.045725
| 9
| 9
|
[
"H",
"O",
"Si"
] |
mp-569450
|
mp-569450
|
LiB6C
|
# generated using pymatgen
data_LiB6C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32000965
_cell_length_b 5.32000965
_cell_length_c 4.70463500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.83138861
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiB6C
_chemical_formula_sum 'Li2 B12 C2'
_cell_volume 119.84832907
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47202100 0.88722600 0.50000000 1
Li Li1 1 0.88722600 0.47202100 0.50000000 1
B B2 1 0.74233100 0.74233100 0.18289800 1
B B3 1 0.09766100 0.90226900 0.30621200 1
B B4 1 0.90226900 0.09766100 0.30621200 1
B B5 1 0.25654000 0.25654000 0.81654200 1
B B6 1 0.66766600 0.00650100 0.00000000 1
B B7 1 0.90226900 0.09766100 0.69378800 1
B B8 1 0.99286100 0.33065700 0.00000000 1
B B9 1 0.00650100 0.66766600 0.00000000 1
B B10 1 0.09766100 0.90226900 0.69378800 1
B B11 1 0.74233100 0.74233100 0.81710200 1
B B12 1 0.33065700 0.99286100 0.00000000 1
B B13 1 0.25654000 0.25654000 0.18345800 1
C C14 1 0.49803200 0.49803200 0.35348800 1
C C15 1 0.49803200 0.49803200 0.64651200 1
|
# generated using pymatgen
data_LiB6C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65162201
_cell_length_b 9.01494201
_cell_length_c 4.70463500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiB6C
_chemical_formula_sum 'Li4 B24 C4'
_cell_volume 239.69665859
_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 0.67962350 0.79239750 0.50000000 1.0
Li Li1 1 0.67962350 0.20760250 0.50000000 1.0
Li Li2 1 0.17962350 0.29239750 0.50000000 1.0
Li Li3 1 0.17962350 0.70760250 0.50000000 1.0
B B4 1 0.74233100 0.00000000 0.18289800 1.0
B B5 1 0.49996500 0.59769600 0.30621200 1.0
B B6 1 0.49996500 0.40230400 0.30621200 1.0
B B7 1 0.25654000 0.00000000 0.81654200 1.0
B B8 1 0.33708350 0.33058250 0.00000000 1.0
B B9 1 0.49996500 0.40230400 0.69378800 1.0
B B10 1 0.66175900 0.33110200 0.00000000 1.0
B B11 1 0.33708350 0.66941750 0.00000000 1.0
B B12 1 0.49996500 0.59769600 0.69378800 1.0
B B13 1 0.74233100 0.00000000 0.81710200 1.0
B B14 1 0.66175900 0.66889800 0.00000000 1.0
B B15 1 0.25654000 0.00000000 0.18345800 1.0
B B16 1 0.24233100 0.50000000 0.18289800 1.0
B B17 1 0.99996500 0.09769600 0.30621200 1.0
B B18 1 0.99996500 0.90230400 0.30621200 1.0
B B19 1 0.75654000 0.50000000 0.81654200 1.0
B B20 1 0.83708350 0.83058250 0.00000000 1.0
B B21 1 0.99996500 0.90230400 0.69378800 1.0
B B22 1 0.16175900 0.83110200 0.00000000 1.0
B B23 1 0.83708350 0.16941750 0.00000000 1.0
B B24 1 0.99996500 0.09769600 0.69378800 1.0
B B25 1 0.24233100 0.50000000 0.81710200 1.0
B B26 1 0.16175900 0.16889800 0.00000000 1.0
B B27 1 0.75654000 0.50000000 0.18345800 1.0
C C28 1 0.49803200 0.00000000 0.35348800 1.0
C C29 1 0.49803200 0.00000000 0.64651200 1.0
C C30 1 0.99803200 0.50000000 0.35348800 1.0
C C31 1 0.99803200 0.50000000 0.64651200 1.0
|
[
[
2.3523174999999994,
4.248424349470272,
0.45451559832703314
],
[
2.3523175,
2.260242046402278,
3.6258791725552206
],
[
3.8441666677699997,
3.554604008185757,
2.228442314504865
],
[
3.2640193073799995,
4.3204567825697096,
-1.571953749712825
],
[
3.26401930738,
0.4676433855563479,
4.5736959961539
],
[
0.8631029278299999,
1.2284252068955412,
0.7701208643624985
],
[
4.704635,
0.031129618266266135,
3.5369198726848348
],
[
1.44061569262,
0.4676433855563479,
4.5736959961539
],
[
4.704635,
1.5833296703689834,
4.515548239409906
],
[
4.704635,
3.1970754821358014,
-1.5131026404221355
],
[
1.4406156926199998,
4.3204567825697096,
-1.571953749712825
],
[
0.8604683322299997,
3.554604008185757,
2.228442314504865
],
[
4.704635,
4.754250718576105,
-0.5424102252237146
],
[
3.8415320721699997,
1.2284252068955412,
0.7701208643624986
],
[
3.0416029831199998,
2.3847940385148525,
1.49506834926399
],
[
1.6630320168799997,
2.3847940385148525,
1.49506834926399
]
] |
[
[
4.704635,
0,
2.880758096953304e-16
],
[
-2.9320710174174593e-16,
4.788435358601159,
-2.3180572668921076
],
[
0,
0,
5.32000965
]
] |
[
3,
3,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
6,
6
] |
[
1,
1,
1
] | -0.244382
| 1.4217
| 0
| 38
| 38
|
[
"Li",
"B",
"C"
] |
mp-2281
|
mp-2281
|
SmSb
|
# generated using pymatgen
data_SmSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47291425
_cell_length_b 4.47291425
_cell_length_c 4.47291425
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSb
_chemical_formula_sum 'Sm1 Sb1'
_cell_volume 63.27857934
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.50000000 1
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_SmSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32565600
_cell_length_b 6.32565600
_cell_length_c 6.32565600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSb
_chemical_formula_sum 'Sm4 Sb4'
_cell_volume 253.11431684
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.50000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.5824382462996134,
1.8260595959539514,
4.472914249999999
],
[
0,
0,
0
]
] |
[
[
3.873657369449419,
0,
2.2364571250000003
],
[
1.2912191231498065,
3.6521191919079037,
2.2364571250000003
],
[
0,
0,
4.47291425
]
] |
[
62,
51
] |
[
1,
1,
1
] | -1.266958
| 0
| 0
| 225
| 225
|
[
"Sm",
"Sb"
] |
mp-5816
|
mp-5816
|
UBC
|
# generated using pymatgen
data_UBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24191954
_cell_length_b 6.24191954
_cell_length_c 3.28635000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.20041641
_symmetry_Int_Tables_number 1
_chemical_formula_structural UBC
_chemical_formula_sum 'U2 B2 C2'
_cell_volume 71.22805230
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86210300 0.13789700 0.75000000 1
U U1 1 0.13789700 0.86210300 0.25000000 1
B B2 1 0.53422000 0.46578000 0.75000000 1
B B3 1 0.46578000 0.53422000 0.25000000 1
C C4 1 0.66638300 0.33361700 0.75000000 1
C C5 1 0.33361700 0.66638300 0.25000000 1
|
# generated using pymatgen
data_UBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62903600
_cell_length_b 11.94472000
_cell_length_c 3.28635000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UBC
_chemical_formula_sum 'U4 B4 C4'
_cell_volume 142.45610460
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.13789700 0.25000000 1.0
U U1 1 0.50000000 0.36210300 0.75000000 1.0
U U2 1 0.50000000 0.63789700 0.25000000 1.0
U U3 1 0.00000000 0.86210300 0.75000000 1.0
B B4 1 0.00000000 0.46578000 0.25000000 1.0
B B5 1 0.50000000 0.03422000 0.75000000 1.0
B B6 1 0.50000000 0.96578000 0.25000000 1.0
B B7 1 0.00000000 0.53422000 0.75000000 1.0
C C8 1 0.00000000 0.33361700 0.25000000 1.0
C C9 1 0.50000000 0.16638300 0.75000000 1.0
C C10 1 0.50000000 0.83361700 0.25000000 1.0
C C11 1 0.00000000 0.66638300 0.75000000 1.0
|
[
[
0.8215875000000001,
0.4788217905382113,
1.5760086752130116
],
[
2.4647625000000004,
2.993492984534568,
3.610954756954703
],
[
0.8215875000000002,
1.6173347759333991,
5.323345110776278
],
[
2.4647625000000004,
1.85497999913938,
-0.136381678608563
],
[
0.8215875000000002,
1.1584232383154558,
3.8128696505256765
],
[
2.4647625000000004,
2.313891536757324,
1.374093781642038
]
] |
[
[
3.28635,
0,
2.0123090041889523e-16
],
[
5.583908036601371e-16,
3.4723147750727796,
-1.0549561078322847
],
[
0,
0,
6.241919539999999
]
] |
[
92,
92,
5,
5,
6,
6
] |
[
1,
1,
1
] | -0.446508
| 0
| 0
| 63
| 63
|
[
"B",
"C",
"U"
] |
mp-1215731
|
mp-1215731
|
Zn2SiH2O5
|
# generated using pymatgen
data_Zn2SiH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16880300
_cell_length_b 7.38054940
_cell_length_c 7.38029620
_cell_angle_alpha 85.09639891
_cell_angle_beta 110.49507490
_cell_angle_gamma 69.49966715
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2SiH2O5
_chemical_formula_sum 'Zn4 Si2 H4 O10'
_cell_volume 239.97613649
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.20140200 0.63392700 0.04147200 1
Zn Zn1 1 0.79427500 0.36583400 0.96033900 1
Zn Zn2 1 0.79385800 0.04147200 0.63392700 1
Zn Zn3 1 0.19977000 0.96033900 0.36583400 1
Si Si4 1 0.49154600 0.85368000 0.85368000 1
Si Si5 1 0.49156200 0.14621900 0.14621900 1
H H6 1 0.95081200 0.40932100 0.58688000 1
H H7 1 0.77325300 0.58688000 0.40932100 1
H H8 1 0.18879000 0.62587900 0.37365300 1
H H9 1 0.44101600 0.37365300 0.62587900 1
O O10 1 0.52171600 0.63559300 0.95390700 1
O O11 1 0.20355300 0.36447700 0.04516200 1
O O12 1 0.20340200 0.95390700 0.63559300 1
O O13 1 0.52286800 0.04516200 0.36447700 1
O O14 1 0.26584100 0.69831000 0.30256800 1
O O15 1 0.66158200 0.30256800 0.69831000 1
O O16 1 0.41052600 0.99992900 0.99992900 1
O O17 1 0.80528900 0.83270300 0.83270300 1
O O18 1 0.80509100 0.16632800 0.16632800 1
O O19 1 0.97714700 0.48131900 0.48131900 1
|
# generated using pymatgen
data_Zn2SiH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.04004079
_cell_length_b 8.53888200
_cell_length_c 5.16880300
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.41940585
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2SiH2O5
_chemical_formula_sum 'Zn8 Si4 H8 O20'
_cell_volume 479.95227307
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.16230050 0.79622750 0.16467100 1.0
Zn Zn1 1 0.83691350 0.20274750 0.83989100 1.0
Zn Zn2 1 0.16230050 0.20377250 0.16467100 1.0
Zn Zn3 1 0.83691350 0.79725250 0.83989100 1.0
Zn Zn4 1 0.66230050 0.29622750 0.16467100 1.0
Zn Zn5 1 0.33691350 0.70274750 0.83989100 1.0
Zn Zn6 1 0.66230050 0.70377250 0.16467100 1.0
Zn Zn7 1 0.33691350 0.29725250 0.83989100 1.0
Si Si8 1 0.64632000 0.50000000 0.65477400 1.0
Si Si9 1 0.35378100 0.50000000 0.36221900 1.0
Si Si10 1 0.14632000 0.00000000 0.65477400 1.0
Si Si11 1 0.85378100 0.00000000 0.36221900 1.0
H H12 1 0.00189950 0.41122050 0.63986700 1.0
H H13 1 0.00189950 0.58877950 0.63986700 1.0
H H14 1 0.00023400 0.62611300 0.18533100 1.0
H H15 1 0.00023400 0.37388700 0.18533100 1.0
H H16 1 0.50189950 0.91122050 0.63986700 1.0
H H17 1 0.50189950 0.08877950 0.63986700 1.0
H H18 1 0.50023400 0.12611300 0.18533100 1.0
H H19 1 0.50023400 0.87388700 0.18533100 1.0
O O20 1 0.70525000 0.34084300 0.84269100 1.0
O O21 1 0.29518050 0.65965750 0.43197000 1.0
O O22 1 0.70525000 0.65915700 0.84269100 1.0
O O23 1 0.29518050 0.34034250 0.43197000 1.0
O O24 1 0.99956100 0.69787100 0.03584900 1.0
O O25 1 0.99956100 0.30212900 0.03584900 1.0
O O26 1 0.50007100 0.50000000 0.58954500 1.0
O O27 1 0.66729700 0.50000000 0.36200800 1.0
O O28 1 0.33367200 0.50000000 0.02858100 1.0
O O29 1 0.01868100 0.50000000 0.54153400 1.0
O O30 1 0.20525000 0.84084300 0.84269100 1.0
O O31 1 0.79518050 0.15965750 0.43197000 1.0
O O32 1 0.20525000 0.15915700 0.84269100 1.0
O O33 1 0.79518050 0.84034250 0.43197000 1.0
O O34 1 0.49956100 0.19787100 0.03584900 1.0
O O35 1 0.49956100 0.80212900 0.03584900 1.0
O O36 1 0.00007100 0.00000000 0.58954500 1.0
O O37 1 0.16729700 0.00000000 0.36200800 1.0
O O38 1 0.83367200 0.00000000 0.02858100 1.0
O O39 1 0.51868100 0.00000000 0.54153400 1.0
|
[
[
1.9450554529673212,
4.25737546298783,
2.1430330212311577
],
[
4.713106683250968,
2.4568959756039566,
9.490422019945463
],
[
0.8508921474369625,
0.27852083158002616,
5.069468645035193
],
[
5.811060847244163,
6.44951815390458,
6.553862223221811
],
[
4.664813250065422,
5.7332094787624595,
9.539152052346322
],
[
1.9420082731432207,
0.9819887507908912,
2.0612371428224145
],
[
2.517912894154632,
2.7489492983981454,
5.989450815086637
],
[
2.845835524585777,
3.941413619735864,
5.112397432951155
],
[
5.1023528842435635,
4.203326088649575,
5.761109085300093
],
[
4.636532433671495,
2.5094074142161342,
7.00698040898689
],
[
3.922863578073549,
4.268564113291945,
9.619706242450983
],
[
1.4399740599135307,
2.4477825311485626,
1.509741684753301
],
[
4.510737829353739,
6.4063216360437885,
8.047392981613323
],
[
0.8502511242351313,
0.30330241598710317,
3.086999389046474
],
[
5.953316213656769,
4.689763741817325,
5.681423079430259
],
[
5.222440182267198,
2.0320093308619156,
7.636190442048413
],
[
3.8345968267233923,
6.715399705849343,
10.564152430986493
],
[
6.246606803584716,
5.5923305367279745,
9.939028270482192
],
[
3.399728551844406,
1.1170383119946612,
2.7898829277366213
],
[
3.289451175552049,
3.232478977027069,
5.624858674718824
]
] |
[
[
4.841463506898337,
0,
1.8101810860189262
],
[
1.846837560648261,
6.715876533083192,
2.4410454446407996
],
[
0,
0,
7.380549396203279
]
] |
[
30,
30,
30,
30,
14,
14,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.078724
| 3.1515
| 0.018752
| 8
| 8
|
[
"H",
"O",
"Si",
"Zn"
] |
mp-4595
|
mp-4595
|
VFe2Si
|
# generated using pymatgen
data_VFe2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97839347
_cell_length_b 3.97839347
_cell_length_c 3.97839347
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFe2Si
_chemical_formula_sum 'V1 Fe2 Si1'
_cell_volume 44.52543816
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.75000000 0.75000000 0.75000000 1
Si Si3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_VFe2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62629800
_cell_length_b 5.62629800
_cell_length_c 5.62629800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFe2Si
_chemical_formula_sum 'V4 Fe8 Si4'
_cell_volume 178.10175282
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.00000000 0.50000000 0.50000000 1.0
V V2 1 0.50000000 0.00000000 0.50000000 1.0
V V3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe5 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe9 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe10 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe11 1 0.25000000 0.75000000 0.25000000 1.0
Si Si12 1 0.00000000 0.50000000 0.00000000 1.0
Si Si13 1 0.00000000 0.00000000 0.50000000 1.0
Si Si14 1 0.50000000 0.50000000 0.50000000 1.0
Si Si15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.4453898112701227,
2.4362584993801435,
5.967590204999999
],
[
1.1484632704233741,
0.8120861664600478,
1.989196734999999
],
[
2.2969265408467483,
1.6241723329200957,
3.978393469999999
]
] |
[
[
3.445389811270123,
0,
1.9891967350000002
],
[
1.1484632704233737,
3.2483446658401913,
1.989196735
],
[
0,
0,
3.978393469999999
]
] |
[
23,
26,
26,
14
] |
[
1,
1,
1
] | -0.462555
| 0
| 0
| 225
| 225
|
[
"V",
"Fe",
"Si"
] |
mp-1205549
|
mp-1205549
|
Ba2GdTaO6
|
# generated using pymatgen
data_Ba2GdTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07637352
_cell_length_b 6.07637352
_cell_length_c 6.07637352
_cell_angle_alpha 120.21793988
_cell_angle_beta 120.21793988
_cell_angle_gamma 89.62292974
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2GdTaO6
_chemical_formula_sum 'Ba2 Gd1 Ta1 O6'
_cell_volume 158.11577511
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ba Ba1 1 0.25000000 0.75000000 0.50000000 1
Gd Gd2 1 0.50000000 0.50000000 0.00000000 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.26383200 0.20300600 0.46683900 1
O O5 1 0.73616800 0.79699400 0.53316100 1
O O6 1 0.20300600 0.73616800 0.93917400 1
O O7 1 0.79699400 0.26383200 0.06082600 1
O O8 1 0.23427300 0.23427300 0.00000000 1
O O9 1 0.76572700 0.76572700 0.00000000 1
|
# generated using pymatgen
data_Ba2GdTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05634600
_cell_length_b 6.05634600
_cell_length_c 8.62151999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2GdTaO6
_chemical_formula_sum 'Ba4 Gd2 Ta2 O12'
_cell_volume 316.23154945
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.25000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.25000000 1.0
Ba Ba2 1 0.00000000 0.50000000 0.75000000 1.0
Ba Ba3 1 0.50000000 0.00000000 0.75000000 1.0
Gd Gd4 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd5 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta6 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.76383250 0.29699350 0.50000000 1.0
O O9 1 0.73616750 0.20300650 0.00000000 1.0
O O10 1 0.20300650 0.26383250 0.00000000 1.0
O O11 1 0.79699350 0.73616750 0.00000000 1.0
O O12 1 0.00000000 0.00000000 0.23427300 1.0
O O13 1 0.50000000 0.50000000 0.26572700 1.0
O O14 1 0.26383250 0.79699350 0.00000000 1.0
O O15 1 0.23616750 0.70300650 0.50000000 1.0
O O16 1 0.70300650 0.76383250 0.50000000 1.0
O O17 1 0.29699350 0.23616750 0.50000000 1.0
O O18 1 0.50000000 0.50000000 0.73427300 1.0
O O19 1 0.00000000 0.00000000 0.76572700 1.0
|
[
[
3.504297218590617,
1.2389494997265584,
0.01999451984767253
],
[
0.011493194004375429,
3.716848499179675,
0.01999451989207346
],
[
1.757895206297496,
2.477898999453117,
-3.018192240130127
],
[
0,
0,
0
],
[
0.0025922956681162334,
3.9497363145422764,
2.87459366051411
],
[
3.5131981169268753,
1.0060616843639585,
-2.8346046207743645
],
[
0.608198984718028,
1.3074980976474293,
-1.4090068289951672
],
[
2.907591427876965,
3.6482999012588047,
-4.627377651265087
],
[
0.8236547673298668,
1.1610096645977603,
1.4328986059579092
],
[
2.692135645265125,
3.7947883343084743,
-1.3929095662181632
]
] |
[
[
5.250699230883737,
0,
-3.018192240174528
],
[
-1.734908818288745,
4.955797998906234,
-3.018192240085726
],
[
0,
0,
6.07637352
]
] |
[
56,
56,
64,
73,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.544793
| 3.3076
| 0
| 87
| 87
|
[
"Ba",
"Gd",
"O",
"Ta"
] |
mp-756188
|
mp-756188
|
LiCu3O4
|
# generated using pymatgen
data_LiCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71884006
_cell_length_b 5.71884006
_cell_length_c 6.39877898
_cell_angle_alpha 61.06010107
_cell_angle_beta 61.06010107
_cell_angle_gamma 85.24523883
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu3O4
_chemical_formula_sum 'Li2 Cu6 O8'
_cell_volume 157.11426323
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
Cu Cu4 1 0.00000000 0.50000000 0.50000000 1
Cu Cu5 1 0.50000000 0.00000000 0.00000000 1
Cu Cu6 1 0.50000000 0.50000000 0.50000000 1
Cu Cu7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.25046400 0.25336900 0.04328500 1
O O9 1 0.66111700 0.18311800 0.09751800 1
O O10 1 0.25336900 0.25046400 0.54328500 1
O O11 1 0.81688200 0.33888300 0.40248200 1
O O12 1 0.18311800 0.66111700 0.59751800 1
O O13 1 0.74663100 0.74953600 0.45671500 1
O O14 1 0.33888300 0.81688200 0.90248200 1
O O15 1 0.74953600 0.74663100 0.95671500 1
|
# generated using pymatgen
data_LiCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41618599
_cell_length_b 7.74521400
_cell_length_c 6.39877898
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.11814812
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu3O4
_chemical_formula_sum 'Li4 Cu12 O16'
_cell_volume 314.22852605
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.00000000 1.0
Li Li3 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu4 1 0.25000000 0.75000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu6 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu7 1 0.75000000 0.75000000 0.00000000 1.0
Cu Cu8 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu9 1 0.75000000 0.75000000 0.50000000 1.0
Cu Cu10 1 0.75000000 0.25000000 0.00000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu12 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.00000000 1.0
Cu Cu14 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.25000000 0.25000000 0.50000000 1.0
O O16 1 0.74808350 0.00145250 0.04328500 1.0
O O17 1 0.57788250 0.76100050 0.09751800 1.0
O O18 1 0.74808350 0.99854750 0.54328500 1.0
O O19 1 0.42211750 0.76100050 0.40248200 1.0
O O20 1 0.07788250 0.73899950 0.59751800 1.0
O O21 1 0.75191650 0.50145250 0.45671500 1.0
O O22 1 0.92211750 0.73899950 0.90248200 1.0
O O23 1 0.75191650 0.49854750 0.95671500 1.0
O O24 1 0.24808350 0.50145250 0.04328500 1.0
O O25 1 0.07788250 0.26100050 0.09751800 1.0
O O26 1 0.24808350 0.49854750 0.54328500 1.0
O O27 1 0.92211750 0.26100050 0.40248200 1.0
O O28 1 0.57788250 0.23899950 0.59751800 1.0
O O29 1 0.25191650 0.00145250 0.45671500 1.0
O O30 1 0.42211750 0.23899950 0.90248200 1.0
O O31 1 0.25191650 0.99854750 0.95671500 1.0
|
[
[
0,
0,
0
],
[
4.3495034677994315,
2.4530147757689895,
-0.5462773143535591
],
[
4.3495034677994315,
2.453014775768989,
2.545438075483422
],
[
1.7599436133855124,
2.453014775768989,
3.7580644269919814
],
[
5.179119708827839,
5.446786967608894e-16,
0.6664626868198629
],
[
2.5895598544139196,
1.8659322639096126e-16,
-1.2126263515085587
],
[
2.5895598544139196,
5.446786967608894e-16,
1.879089038328422
],
[
1.759943613385512,
2.45301477576899,
0.6663490371549994
],
[
0.13016850942712407,
3.450636260956031,
3.6023908276366514
],
[
2.2304119693188156,
3.5292210423125665,
2.2322561892329134
],
[
0.9700100228493004,
1.0118735010342603,
1.7093240604640105
],
[
3.801594072989939,
1.2688709530620252,
1.0862518936562213
],
[
-0.28170684621891456,
3.6371585984759545,
0.2464461806537791
],
[
2.5498772039217235,
3.89415605050372,
-0.37662598615401094
],
[
1.289475257452208,
1.3768085092254125,
-0.8995581149229136
],
[
3.389718717343901,
1.4553932905819482,
-2.2696927533266518
]
] |
[
[
5.179119708827839,
0,
-2.425252703017118
],
[
-1.6592324820568145,
4.906029551537978,
-2.4254800023468444
],
[
0,
0,
6.183430779673962
]
] |
[
3,
3,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.150572
| 0
| 0.046116
| 15
| 15
|
[
"Cu",
"Li",
"O"
] |
mp-10224
|
mp-10224
|
NaVS2
|
# generated using pymatgen
data_NaVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86108549
_cell_length_b 6.86108549
_cell_length_c 6.86108571
_cell_angle_alpha 30.31322510
_cell_angle_beta 30.31322510
_cell_angle_gamma 30.31322459
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaVS2
_chemical_formula_sum 'Na1 V1 S2'
_cell_volume 72.91567178
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
V V1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.26560600 0.26560600 0.26560600 1
S S3 1 0.73439400 0.73439400 0.73439400 1
|
# generated using pymatgen
data_NaVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58777606
_cell_length_b 3.58777606
_cell_length_c 19.62279400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaVS2
_chemical_formula_sum 'Na3 V3 S6'
_cell_volume 218.74701307
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66666667 0.33333333 0.83333333 1.0
Na Na1 1 0.33333333 0.66666667 0.16666667 1.0
Na Na2 1 1.00000000 1.00000000 0.50000000 1.0
V V3 1 0.00000000 0.00000000 0.00000000 1.0
V V4 1 0.66666667 0.33333333 0.33333333 1.0
V V5 1 0.33333333 0.66666667 0.66666667 1.0
S S6 1 0.33333333 0.66666667 0.93227267 1.0
S S7 1 0.00000000 0.00000000 0.73439400 1.0
S S8 1 0.00000000 0.00000000 0.26560600 1.0
S S9 1 0.66666667 0.33333333 0.06772733 1.0
S S10 1 0.66666667 0.33333333 0.59893933 1.0
S S11 1 0.33333333 0.66666667 0.40106067 1.0
|
[
[
2.5337055913141246,
1.5344359267381746,
4.368597051892415
],
[
0,
0,
0
],
[
1.3459348145731589,
0.8151107775144394,
1.8923547627688329
],
[
3.72147636805509,
2.2537610759619096,
6.844839341015997
]
] |
[
[
3.4629744145492922,
0,
0.9380541968924151
],
[
1.604436768078957,
3.0688718534763493,
0.9380541968924151
],
[
0,
0,
6.86108571
]
] |
[
11,
23,
16,
16
] |
[
1,
1,
1
] | -1.266685
| 0
| 0.017108
| 166
| 166
|
[
"Na",
"V",
"S"
] |
mp-1221649
|
mp-1221649
|
MnCoNiSn
|
# generated using pymatgen
data_MnCoNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26045836
_cell_length_b 4.26045836
_cell_length_c 4.26045907
_cell_angle_alpha 59.99999451
_cell_angle_beta 60.00000549
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCoNiSn
_chemical_formula_sum 'Mn1 Co1 Ni1 Sn1'
_cell_volume 54.68321630
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.25000000 0.25000000 0.25000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_MnCoNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02519833
_cell_length_b 6.02519833
_cell_length_c 6.02519833
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCoNiSn
_chemical_formula_sum 'Mn4 Co4 Ni4 Sn4'
_cell_volume 218.73286477
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Co Co4 1 0.25000000 0.75000000 0.25000000 1.0
Co Co5 1 0.25000000 0.25000000 0.75000000 1.0
Co Co6 1 0.75000000 0.75000000 0.75000000 1.0
Co Co7 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni8 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni9 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni10 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni11 1 0.25000000 0.75000000 0.75000000 1.0
Sn Sn12 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn13 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn14 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn15 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.229888288028926,
0.8696625659593633,
2.130229003230739
],
[
3.689664864086778,
2.608987697878091,
6.390687009692218
],
[
2.459776576057852,
1.7393251319187268,
4.260458006461479
]
] |
[
[
3.6896651715257875,
0,
2.1302291800000006
],
[
1.2298879805899166,
3.4786502638374546,
2.1302284729229575
],
[
0,
0,
4.26045836
]
] |
[
25,
27,
28,
50
] |
[
1,
1,
1
] | -0.114118
| 0
| 0.039662
| 216
| 216
|
[
"Co",
"Mn",
"Ni",
"Sn"
] |
mp-1218967
|
mp-1218967
|
SmSiPd
|
# generated using pymatgen
data_SmSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33530675
_cell_length_b 4.33530675
_cell_length_c 3.79026900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001151
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSiPd
_chemical_formula_sum 'Sm1 Si1 Pd1'
_cell_volume 61.69362361
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.66666700 0.33333300 0.50000000 1
Pd Pd2 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_SmSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33530675
_cell_length_b 4.33530675
_cell_length_c 3.79026900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSiPd
_chemical_formula_sum 'Sm1 Si1 Pd1'
_cell_volume 61.69363065
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.66666667 0.33333333 0.50000000 1.0
Pd Pd2 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.8951345000000004,
1.2514951144146116,
2.16765362640961
],
[
1.8951345000000008,
2.502990228829223,
5.028192205503748e-7
]
] |
[
[
3.790269,
0,
2.3208703993787196e-16
],
[
1.4374305065723348e-15,
3.754485343243834,
-2.1676526207711695
],
[
0,
0,
4.335306750000001
]
] |
[
62,
14,
46
] |
[
1,
1,
1
] | -0.892864
| 0
| 0.042982
| 187
| 187
|
[
"Pd",
"Si",
"Sm"
] |
mp-1220287
|
mp-1220287
|
Nd2Mn3FeSi4
|
# generated using pymatgen
data_Nd2Mn3FeSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95722200
_cell_length_b 3.95722200
_cell_length_c 10.44733400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Mn3FeSi4
_chemical_formula_sum 'Nd2 Mn3 Fe1 Si4'
_cell_volume 163.60113374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.75130300 1
Nd Nd1 1 0.00000000 0.50000000 0.24869700 1
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1
Si Si6 1 0.00000000 0.50000000 0.87816500 1
Si Si7 1 0.50000000 0.00000000 0.37439300 1
Si Si8 1 0.50000000 0.00000000 0.12183500 1
Si Si9 1 0.00000000 0.50000000 0.62560700 1
|
# generated using pymatgen
data_Nd2Mn3FeSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95722200
_cell_length_b 3.95722200
_cell_length_c 10.44733400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Mn3FeSi4
_chemical_formula_sum 'Nd2 Mn3 Fe1 Si4'
_cell_volume 163.60113374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.75130300 1.0
Nd Nd1 1 0.00000000 0.50000000 0.24869700 1.0
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1.0
Si Si6 1 0.00000000 0.50000000 0.87816500 1.0
Si Si7 1 0.50000000 0.00000000 0.37439300 1.0
Si Si8 1 0.50000000 0.00000000 0.12183500 1.0
Si Si9 1 0.00000000 0.50000000 0.62560700 1.0
|
[
[
1.978611,
0,
7.849113376202
],
[
-1.2115498139538719e-16,
1.978611,
2.598220623798
],
[
0,
0,
5.223667
],
[
0,
0,
0
],
[
1.9786109999999997,
1.978611,
5.223667
],
[
1.9786109999999997,
1.978611,
2.4230996279077437e-16
],
[
-1.2115498139538719e-16,
1.978611,
9.17448306211
],
[
1.978611,
0,
3.911408718262
],
[
1.978611,
0,
1.2728509378900001
],
[
-1.2115498139538719e-16,
1.978611,
6.535925281738
]
] |
[
[
3.957222,
0,
2.4230996279077437e-16
],
[
-2.4230996279077437e-16,
3.957222,
2.4230996279077437e-16
],
[
0,
0,
10.447334
]
] |
[
60,
60,
25,
25,
25,
26,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.555948
| 0
| 0.001944
| 115
| 115
|
[
"Fe",
"Mn",
"Nd",
"Si"
] |
mp-862790
|
mp-862790
|
FeSiTc2
|
# generated using pymatgen
data_FeSiTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19428448
_cell_length_b 4.19428448
_cell_length_c 4.19428448
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSiTc2
_chemical_formula_sum 'Fe1 Si1 Tc2'
_cell_volume 52.17454295
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.50000000 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Tc Tc2 1 0.25000000 0.25000000 0.25000000 1
Tc Tc3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_FeSiTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93161400
_cell_length_b 5.93161400
_cell_length_c 5.93161400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSiTc2
_chemical_formula_sum 'Fe4 Si4 Tc8'
_cell_volume 208.69817138
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe3 1 0.50000000 0.00000000 0.00000000 1.0
Si Si4 1 0.00000000 0.00000000 0.00000000 1.0
Si Si5 1 0.00000000 0.50000000 0.50000000 1.0
Si Si6 1 0.50000000 0.00000000 0.50000000 1.0
Si Si7 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc8 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc9 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc10 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc11 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc12 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc13 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc14 1 0.25000000 0.75000000 0.75000000 1.0
Tc Tc15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.4215712735858688,
1.7123094686791136,
4.194284480000001
],
[
0,
0,
0
],
[
3.632356910378804,
2.56846420301867,
6.2914267200000005
],
[
1.2107856367929348,
0.8561547343395566,
2.097142240000001
]
] |
[
[
3.632356910378805,
0,
2.0971422399999997
],
[
1.2107856367929344,
3.4246189373582263,
2.0971422399999997
],
[
0,
0,
4.19428448
]
] |
[
26,
14,
43,
43
] |
[
1,
1,
1
] | -0.285749
| 0
| 0
| 225
| 225
|
[
"Fe",
"Si",
"Tc"
] |
mp-4228
|
mp-4228
|
Nd(CoSi)2
|
# generated using pymatgen
data_Nd(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72338156
_cell_length_b 5.72338156
_cell_length_c 5.72338156
_cell_angle_alpha 139.72007239
_cell_angle_beta 139.72007239
_cell_angle_gamma 58.27857630
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(CoSi)2
_chemical_formula_sum 'Nd1 Co2 Si2'
_cell_volume 77.65356349
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.63290600 0.63290600 0.00000000 1
Si Si4 1 0.36709400 0.36709400 0.00000000 1
|
# generated using pymatgen
data_Nd(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94128800
_cell_length_b 3.94128800
_cell_length_c 9.99804400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(CoSi)2
_chemical_formula_sum 'Nd2 Co4 Si4'
_cell_volume 155.30712681
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.86709400 1.0
Si Si7 1 0.00000000 0.00000000 0.63290600 1.0
Si Si8 1 0.00000000 0.00000000 0.36709400 1.0
Si Si9 1 0.50000000 0.50000000 0.13290600 1.0
|
[
[
0,
0,
0
],
[
2.650801243726795,
0.916668521843892,
1.5046476643673936
],
[
0.5518131949711745,
2.750005565531677,
1.504647664336629
],
[
2.026953893938577,
2.3206600299445217,
-0.19641796107789222
],
[
1.1756605447593924,
1.3460140574310469,
3.2057132897819143
]
] |
[
[
3.7002952681046057,
0,
-1.3570431156172245
],
[
-0.49768082940663566,
3.666674087375569,
-1.357043115678753
],
[
0,
0,
5.72338156
]
] |
[
60,
27,
27,
14,
14
] |
[
1,
1,
1
] | -0.733288
| 0
| 0
| 139
| 139
|
[
"Nd",
"Co",
"Si"
] |
mp-1206419
|
mp-1206419
|
Er(AlSi)2
|
# generated using pymatgen
data_Er(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21186964
_cell_length_b 4.21186964
_cell_length_c 6.46276200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999432
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(AlSi)2
_chemical_formula_sum 'Er1 Al2 Si2'
_cell_volume 99.28843402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.66666700 0.33333300 0.35345300 1
Al Al2 1 0.33333300 0.66666700 0.64654700 1
Si Si3 1 0.66666700 0.33333300 0.74295300 1
Si Si4 1 0.33333300 0.66666700 0.25704700 1
|
# generated using pymatgen
data_Er(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21186964
_cell_length_b 4.21186964
_cell_length_c 6.46276200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(AlSi)2
_chemical_formula_sum 'Er1 Al2 Si2'
_cell_volume 99.28842841
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.66666667 0.33333333 0.35345300 1.0
Al Al2 1 0.33333333 0.66666667 0.64654700 1.0
Si Si3 1 0.66666667 0.33333333 0.74295300 1.0
Si Si4 1 0.33333333 0.66666667 0.25704700 1.0
|
[
[
0,
0,
0
],
[
1.1023822594916132e-15,
2.4317240008552035,
4.178479382814
],
[
2.1059350008011783,
1.2158620004276015,
2.2842826171860002
],
[
1.1023822594916132e-15,
2.4317240008552035,
1.6612335838140007
],
[
2.1059350008011783,
1.2158620004276015,
4.801528416186001
]
] |
[
[
4.211870001602355,
0,
1.19312566629574e-15
],
[
-2.1059350008011757,
3.6475860012828045,
2.579026336525957e-16
],
[
0,
0,
6.462762
]
] |
[
68,
13,
13,
14,
14
] |
[
1,
1,
1
] | -0.329445
| 0
| 0.032051
| 164
| 164
|
[
"Al",
"Er",
"Si"
] |
mp-974335
|
mp-974335
|
RuRh3
|
# generated using pymatgen
data_RuRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84232800
_cell_length_b 3.84232800
_cell_length_c 3.84232800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuRh3
_chemical_formula_sum 'Ru1 Rh3'
_cell_volume 56.72614972
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1
Rh Rh2 1 0.50000000 0.00000000 0.50000000 1
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_RuRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84232800
_cell_length_b 3.84232800
_cell_length_c 3.84232800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuRh3
_chemical_formula_sum 'Ru1 Rh3'
_cell_volume 56.72614972
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.1763736716185628e-16,
1.921164,
1.9211640000000003
],
[
1.921164,
0,
1.9211640000000003
],
[
1.9211639999999999,
1.921164,
2.3527473432371256e-16
]
] |
[
[
3.842328,
0,
2.3527473432371256e-16
],
[
-2.3527473432371256e-16,
3.842328,
2.3527473432371256e-16
],
[
0,
0,
3.842328
]
] |
[
44,
45,
45,
45
] |
[
1,
1,
1
] | 0.05474
| 0
| 0.05474
| 221
| 221
|
[
"Ru",
"Rh"
] |
mp-4854
|
mp-4854
|
NdScGe
|
# generated using pymatgen
data_NdScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57562587
_cell_length_b 8.57562587
_cell_length_c 8.57562587
_cell_angle_alpha 150.78276007
_cell_angle_beta 150.78276007
_cell_angle_gamma 41.79359653
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdScGe
_chemical_formula_sum 'Nd2 Sc2 Ge2'
_cell_volume 149.91680206
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67656500 0.67656500 0.00000000 1
Nd Nd1 1 0.32343500 0.32343500 0.00000000 1
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1
Sc Sc3 1 0.00000000 0.50000000 0.50000000 1
Ge Ge4 1 0.12295000 0.12295000 0.00000000 1
Ge Ge5 1 0.87705000 0.87705000 0.00000000 1
|
# generated using pymatgen
data_NdScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32580200
_cell_length_b 4.32580200
_cell_length_c 16.02311800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdScGe
_chemical_formula_sum 'Nd4 Sc4 Ge4'
_cell_volume 299.83360394
_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 0.50000000 0.50000000 0.82343500 1.0
Nd Nd1 1 0.00000000 0.00000000 0.67656500 1.0
Nd Nd2 1 0.00000000 0.00000000 0.32343500 1.0
Nd Nd3 1 0.50000000 0.50000000 0.17656500 1.0
Sc Sc4 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc6 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.87705000 1.0
Ge Ge9 1 0.50000000 0.50000000 0.62295000 1.0
Ge Ge10 1 0.50000000 0.50000000 0.37705000 1.0
Ge Ge11 1 0.00000000 0.00000000 0.12295000 1.0
|
[
[
2.6396767747089624,
2.8255275202272756,
1.5520027553963895
],
[
1.2619095838951075,
1.3507563848332518,
4.841559295049376
],
[
2.092977084543866,
1.736797427513878e-17,
-0.54551595507232
],
[
-0.14218390524183114,
2.088141952530264,
-0.5455159547047969
],
[
0.4797000427903704,
0.5134741061271919,
1.8404616548188069
],
[
3.4218863158137,
3.662809798933336,
4.5531003956269585
]
] |
[
[
4.185954169087732,
0,
-1.09103191014464
],
[
-0.2843678104836623,
4.176283905060528,
-1.0910319094095937
],
[
0,
0,
8.57562587
]
] |
[
60,
60,
21,
21,
32,
32
] |
[
1,
1,
1
] | -0.713555
| 0
| 0
| 139
| 139
|
[
"Nd",
"Sc",
"Ge"
] |
mp-10850
|
mp-10850
|
SbTePd
|
# generated using pymatgen
data_SbTePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64136400
_cell_length_b 6.64136400
_cell_length_c 6.64136400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTePd
_chemical_formula_sum 'Sb4 Te4 Pd4'
_cell_volume 292.93539571
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.62724000 0.62724000 0.62724000 1
Sb Sb1 1 0.87276000 0.37276000 0.12724000 1
Sb Sb2 1 0.12724000 0.87276000 0.37276000 1
Sb Sb3 1 0.37276000 0.12724000 0.87276000 1
Te Te4 1 0.37405200 0.37405200 0.37405200 1
Te Te5 1 0.12594800 0.62594800 0.87405200 1
Te Te6 1 0.87405200 0.12594800 0.62594800 1
Te Te7 1 0.62594800 0.87405200 0.12594800 1
Pd Pd8 1 0.00393400 0.00393400 0.00393400 1
Pd Pd9 1 0.49606600 0.99606600 0.50393400 1
Pd Pd10 1 0.50393400 0.49606600 0.99606600 1
Pd Pd11 1 0.99606600 0.50393400 0.49606600 1
|
# generated using pymatgen
data_SbTePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64136400
_cell_length_b 6.64136400
_cell_length_c 6.64136400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTePd
_chemical_formula_sum 'Sb4 Te4 Pd4'
_cell_volume 292.93539571
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.62724000 0.62724000 0.62724000 1.0
Sb Sb1 1 0.87276000 0.37276000 0.12724000 1.0
Sb Sb2 1 0.12724000 0.87276000 0.37276000 1.0
Sb Sb3 1 0.37276000 0.12724000 0.87276000 1.0
Te Te4 1 0.37405200 0.37405200 0.37405200 1.0
Te Te5 1 0.12594800 0.62594800 0.87405200 1.0
Te Te6 1 0.87405200 0.12594800 0.62594800 1.0
Te Te7 1 0.62594800 0.87405200 0.12594800 1.0
Pd Pd8 1 0.00393400 0.00393400 0.00393400 1.0
Pd Pd9 1 0.49606600 0.99606600 0.50393400 1.0
Pd Pd10 1 0.50393400 0.49606600 0.99606600 1.0
Pd Pd11 1 0.99606600 0.50393400 0.49606600 1.0
|
[
[
4.16572915536,
4.16572915536,
4.165729155360001
],
[
5.79631684464,
2.47563484464,
0.8450471553600005
],
[
0.8450471553599996,
5.79631684464,
2.4756348446400005
],
[
2.47563484464,
0.84504715536,
5.796316844640001
],
[
2.484215486928,
2.484215486928,
2.4842154869280004
],
[
0.8364665130719998,
4.157148513071999,
5.804897486928001
],
[
5.804897486928001,
0.836466513072,
4.157148513072
],
[
4.157148513071999,
5.804897486928001,
0.8364665130720007
],
[
0.026127125976,
0.026127125976,
0.026127125976000004
],
[
3.2945548740239996,
6.615236874024,
3.3468091259760007
],
[
3.346809125976,
3.294554874024,
6.615236874024001
],
[
6.615236874024,
3.346809125976,
3.294554874024001
]
] |
[
[
6.641364,
0,
4.0666625822862313e-16
],
[
-4.0666625822862313e-16,
6.641364,
4.0666625822862313e-16
],
[
0,
0,
6.641364
]
] |
[
51,
51,
51,
51,
52,
52,
52,
52,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.577649
| 0
| 0
| 198
| 198
|
[
"Sb",
"Te",
"Pd"
] |
mp-1113834
|
mp-1113834
|
Rb2TlCuF6
|
# generated using pymatgen
data_Rb2TlCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24395370
_cell_length_b 6.24395370
_cell_length_c 6.24395370
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlCuF6
_chemical_formula_sum 'Rb2 Tl1 Cu1 F6'
_cell_volume 172.13295466
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.73440700 0.26559300 0.26559300 1
F F5 1 0.26559300 0.26559300 0.73440700 1
F F6 1 0.26559300 0.73440700 0.73440700 1
F F7 1 0.26559300 0.73440700 0.26559300 1
F F8 1 0.73440700 0.26559300 0.73440700 1
F F9 1 0.73440700 0.73440700 0.26559300 1
|
# generated using pymatgen
data_Rb2TlCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83028401
_cell_length_b 8.83028401
_cell_length_c 8.83028401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlCuF6
_chemical_formula_sum 'Rb8 Tl4 Cu4 F24'
_cell_volume 688.53181990
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
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
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.00000000 0.26559300 0.00000000 1.0
F F17 1 0.76559300 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.73440700 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.76559300 1.0
F F20 1 0.00000000 0.50000000 0.23440700 1.0
F F21 1 0.73440700 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.76559300 0.50000000 1.0
F F23 1 0.76559300 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.23440700 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.26559300 1.0
F F26 1 0.00000000 0.00000000 0.73440700 1.0
F F27 1 0.73440700 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.26559300 0.50000000 1.0
F F29 1 0.26559300 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.73440700 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.26559300 1.0
F F32 1 0.50000000 0.50000000 0.73440700 1.0
F F33 1 0.23440700 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.76559300 0.00000000 1.0
F F35 1 0.26559300 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.23440700 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.76559300 1.0
F F38 1 0.50000000 0.00000000 0.23440700 1.0
F F39 1 0.23440700 0.50000000 0.00000000 1.0
|
[
[
1.8024741747512794,
1.274541711880255,
3.1219768500000002
],
[
5.407422524253839,
3.823625135640767,
9.365930550000002
],
[
0,
0,
0
],
[
3.60494834950256,
2.5490834237605107,
6.2439537000000005
],
[
2.7599232217407117,
3.7441294199873716,
4.780327245044101
],
[
1.9148980939788671,
1.3540374275336502,
6.2439537000000005
],
[
4.4499734772644075,
1.3540374275336502,
7.707580154955901
],
[
2.759923221740713,
3.7441294199873716,
7.7075801549559015
],
[
4.4499734772644075,
1.3540374275336502,
4.780327245044101
],
[
5.294998605026253,
3.7441294199873703,
6.243953700000001
]
] |
[
[
5.40742252425384,
0,
3.121976850000001
],
[
1.802474174751278,
5.098166847521022,
3.1219768500000016
],
[
0,
0,
6.243953699999999
]
] |
[
37,
37,
81,
29,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.391601
| 0
| 0.01912
| 225
| 225
|
[
"Cu",
"F",
"Rb",
"Tl"
] |
mp-1023929
|
mp-1023929
|
WSeS
|
# generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25471846
_cell_length_b 3.25471846
_cell_length_c 23.02290200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000933
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSeS
_chemical_formula_sum 'W2 Se2 S2'
_cell_volume 211.21147512
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.00000000 0.00000000 0.15043400 1
W W1 1 0.33333300 0.66666700 0.45144500 1
Se Se2 1 0.00000000 0.00000000 0.52558300 1
Se Se3 1 0.00000000 0.00000000 0.37728900 1
S S4 1 0.33333300 0.66666700 0.08313500 1
S S5 1 0.33333300 0.66666700 0.21771800 1
|
# generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25471846
_cell_length_b 3.25471846
_cell_length_c 23.02290200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSeS
_chemical_formula_sum 'W2 Se2 S2'
_cell_volume 211.21149512
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.00000000 0.00000000 0.15043400 1.0
W W1 1 0.33333333 0.66666667 0.45144500 1.0
Se Se2 1 0.00000000 0.00000000 0.52558300 1.0
Se Se3 1 0.00000000 0.00000000 0.37728900 1.0
S S4 1 0.33333333 0.66666667 0.08313500 1.0
S S5 1 0.33333333 0.66666667 0.21771800 1.0
|
[
[
0,
0,
19.559474760531998
],
[
1.6273590005050749,
0.9395563336750362,
12.629328006609997
],
[
0,
0,
10.922456098133999
],
[
0,
0,
14.336614327322
],
[
1.6273590005050749,
0.9395563336750362,
21.10889304223
],
[
1.6273590005050749,
0.9395563336750362,
18.010401822364
]
] |
[
[
3.254718001010151,
0,
9.219865717799043e-16
],
[
-1.6273590005050775,
2.8186690010251088,
1.9929402720824013e-16
],
[
0,
0,
23.022902
]
] |
[
74,
74,
34,
34,
16,
16
] |
[
1,
1,
1
] | -0.998401
| 0.8086
| 0.014691
| 156
| 156
|
[
"S",
"Se",
"W"
] |
mp-1105724
|
mp-1105724
|
Ba2ErGaTe5
|
# generated using pymatgen
data_Ba2ErGaTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48062880
_cell_length_b 10.48062880
_cell_length_c 14.36520100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 155.07345262
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ErGaTe5
_chemical_formula_sum 'Ba4 Er2 Ga2 Te10'
_cell_volume 665.02606274
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12786700 0.87213300 0.81949900 1
Ba Ba1 1 0.87213300 0.12786700 0.31949900 1
Ba Ba2 1 0.12102900 0.87897100 0.18224500 1
Ba Ba3 1 0.87897100 0.12102900 0.68224500 1
Er Er4 1 0.20532300 0.79467700 0.51973000 1
Er Er5 1 0.79467700 0.20532300 0.01973000 1
Ga Ga6 1 0.44050700 0.55949300 0.92438700 1
Ga Ga7 1 0.55949300 0.44050700 0.42438700 1
Te Te8 1 0.35159400 0.64840600 0.50234200 1
Te Te9 1 0.64840600 0.35159400 0.00234200 1
Te Te10 1 0.29584200 0.70415800 0.16256000 1
Te Te11 1 0.70415800 0.29584200 0.66256000 1
Te Te12 1 0.31254900 0.68745100 0.86732500 1
Te Te13 1 0.68745100 0.31254900 0.36732500 1
Te Te14 1 0.50175700 0.49824300 0.76341000 1
Te Te15 1 0.49824300 0.50175700 0.26341000 1
Te Te16 1 0.04631900 0.95368100 0.53314400 1
Te Te17 1 0.95368100 0.04631900 0.03314400 1
|
# generated using pymatgen
data_Ba2ErGaTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52372800
_cell_length_b 20.46729599
_cell_length_c 14.36520100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ErGaTe5
_chemical_formula_sum 'Ba8 Er4 Ga4 Te20'
_cell_volume 1330.05212423
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.37213300 0.18050100 1.0
Ba Ba1 1 0.00000000 0.12786700 0.68050100 1.0
Ba Ba2 1 0.50000000 0.37897100 0.81775500 1.0
Ba Ba3 1 0.00000000 0.12102900 0.31775500 1.0
Ba Ba4 1 0.00000000 0.87213300 0.18050100 1.0
Ba Ba5 1 0.50000000 0.62786700 0.68050100 1.0
Ba Ba6 1 0.00000000 0.87897100 0.81775500 1.0
Ba Ba7 1 0.50000000 0.62102900 0.31775500 1.0
Er Er8 1 0.50000000 0.29467700 0.48027000 1.0
Er Er9 1 0.00000000 0.20532300 0.98027000 1.0
Er Er10 1 0.00000000 0.79467700 0.48027000 1.0
Er Er11 1 0.50000000 0.70532300 0.98027000 1.0
Ga Ga12 1 0.50000000 0.05949300 0.07561300 1.0
Ga Ga13 1 0.00000000 0.44050700 0.57561300 1.0
Ga Ga14 1 0.00000000 0.55949300 0.07561300 1.0
Ga Ga15 1 0.50000000 0.94050700 0.57561300 1.0
Te Te16 1 0.50000000 0.14840600 0.49765800 1.0
Te Te17 1 0.00000000 0.35159400 0.99765800 1.0
Te Te18 1 0.50000000 0.20415800 0.83744000 1.0
Te Te19 1 0.00000000 0.29584200 0.33744000 1.0
Te Te20 1 0.50000000 0.18745100 0.13267500 1.0
Te Te21 1 0.00000000 0.31254900 0.63267500 1.0
Te Te22 1 0.00000000 0.49824300 0.23659000 1.0
Te Te23 1 0.50000000 0.00175700 0.73659000 1.0
Te Te24 1 0.50000000 0.45368100 0.46685600 1.0
Te Te25 1 0.00000000 0.04631900 0.96685600 1.0
Te Te26 1 0.00000000 0.64840600 0.49765800 1.0
Te Te27 1 0.50000000 0.85159400 0.99765800 1.0
Te Te28 1 0.00000000 0.70415800 0.83744000 1.0
Te Te29 1 0.50000000 0.79584200 0.33744000 1.0
Te Te30 1 0.00000000 0.68745100 0.13267500 1.0
Te Te31 1 0.50000000 0.81254900 0.63267500 1.0
Te Te32 1 0.50000000 0.99824300 0.23659000 1.0
Te Te33 1 0.00000000 0.50175700 0.73659000 1.0
Te Te34 1 0.00000000 0.95368100 0.46685600 1.0
Te Te35 1 0.50000000 0.54631900 0.96685600 1.0
|
[
[
2.261863998900733,
7.6165562589484415,
2.5929331457010036
],
[
-8.82869978151685e-16,
2.61709173645702,
9.775533645701001
],
[
2.2618639989007336,
7.756511628933605,
11.747214943755003
],
[
-3.603911854434715e-16,
2.477136366471855,
4.5646144437550005
],
[
2.2618639989007336,
6.03124138068419,
6.899175084270001
],
[
-6.076921775225849e-16,
4.202406614721271,
14.081775584270002
],
[
2.261863998900735,
1.2176608403813143,
1.0861959432130015
],
[
-2.4036103846299102e-15,
9.015987155024145,
8.268796443213002
],
[
2.261863998900734,
3.0374695288122857,
7.148957199258002
],
[
-1.8686597678348173e-15,
7.1961784665931745,
14.331557699258003
],
[
2.2618639989007345,
4.1785622148919765,
12.029993925440001
],
[
-1.780383917618866e-15,
6.055085780513484,
4.847393425440002
],
[
2.2618639989007336,
3.836615100773498,
1.9059030426750025
],
[
-1.8694145508208158e-15,
6.3970328946319635,
9.088503542675001
],
[
-2.8626554033241335e-15,
10.197686956349605,
3.3986629045900028
],
[
2.261863998900736,
0.03596103905585465,
10.581263404590002
],
[
2.2618639989007328,
9.28562331240709,
6.706480278056003
],
[
-2.3786390034025974e-16,
0.9480246829983711,
13.889080778056002
]
] |
[
[
4.523727997801471,
0,
1.2814678466961723e-15
],
[
-2.261863998900738,
10.23364799540546,
6.417534256485783e-16
],
[
0,
0,
14.365201
]
] |
[
56,
56,
56,
56,
68,
68,
31,
31,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.513907
| 0.5419
| 0.017755
| 36
| 36
|
[
"Ba",
"Er",
"Ga",
"Te"
] |
mp-1216978
|
mp-1216978
|
TmIn7Cu5
|
# generated using pymatgen
data_TmIn7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24439830
_cell_length_b 7.24439830
_cell_length_c 7.24439830
_cell_angle_alpha 134.34340918
_cell_angle_beta 98.75477692
_cell_angle_gamma 98.55952891
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmIn7Cu5
_chemical_formula_sum 'Tm1 In7 Cu5'
_cell_volume 250.60377800
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99828100 0.00000000 0.99828100 1
In In1 1 0.34171200 0.00000000 0.34171200 1
In In2 1 0.66638000 0.00000000 0.66638000 1
In In3 1 0.67289400 0.66127900 0.01161500 1
In In4 1 0.35033600 0.33872100 0.01161500 1
In In5 1 0.22668000 0.50000000 0.72668000 1
In In6 1 0.18593300 0.69799000 0.48794300 1
In In7 1 0.78995300 0.30201000 0.48794300 1
Cu Cu8 1 0.50391200 0.00220700 0.99570500 1
Cu Cu9 1 0.50391200 0.50820700 0.50170500 1
Cu Cu10 1 0.99349700 0.49179300 0.99570500 1
Cu Cu11 1 0.99349700 0.99779300 0.50170500 1
Cu Cu12 1 0.77301300 0.50000000 0.27301300 1
|
# generated using pymatgen
data_TmIn7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62123000
_cell_length_b 9.43327600
_cell_length_c 9.45200000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmIn7Cu5
_chemical_formula_sum 'Tm2 In14 Cu10'
_cell_volume 501.20755632
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.99828100 0.00000000 1.0
Tm Tm1 1 0.50000000 0.49828100 0.50000000 1.0
In In2 1 0.00000000 0.34171200 0.00000000 1.0
In In3 1 0.00000000 0.66638000 0.00000000 1.0
In In4 1 0.50000000 0.51161500 0.16127900 1.0
In In5 1 0.50000000 0.51161500 0.83872100 1.0
In In6 1 0.50000000 0.22668000 0.00000000 1.0
In In7 1 0.00000000 0.48794300 0.69799000 1.0
In In8 1 0.00000000 0.48794300 0.30201000 1.0
In In9 1 0.50000000 0.84171200 0.50000000 1.0
In In10 1 0.50000000 0.16638000 0.50000000 1.0
In In11 1 0.00000000 0.01161500 0.66127900 1.0
In In12 1 0.00000000 0.01161500 0.33872100 1.0
In In13 1 0.00000000 0.72668000 0.50000000 1.0
In In14 1 0.50000000 0.98794300 0.19799000 1.0
In In15 1 0.50000000 0.98794300 0.80201000 1.0
Cu Cu16 1 0.75300000 0.74870500 0.75520700 1.0
Cu Cu17 1 0.24700000 0.74870500 0.75520700 1.0
Cu Cu18 1 0.75300000 0.74870500 0.24479300 1.0
Cu Cu19 1 0.24700000 0.74870500 0.24479300 1.0
Cu Cu20 1 0.50000000 0.77301300 0.00000000 1.0
Cu Cu21 1 0.25300000 0.24870500 0.25520700 1.0
Cu Cu22 1 0.74700000 0.24870500 0.25520700 1.0
Cu Cu23 1 0.25300000 0.24870500 0.74479300 1.0
Cu Cu24 1 0.74700000 0.24870500 0.74479300 1.0
Cu Cu25 1 0.00000000 0.27301300 0.50000000 1.0
|
[
[
5.17648423781167,
0.011477665908957685,
2.191430782446933
],
[
3.47903832775871,
4.39535179515783,
6.223919311819869
],
[
4.318411445778407,
2.2275618967694304,
4.229886718361372
],
[
1.7464449384249874,
4.33776983425099,
3.095506638913707
],
[
0.9092131074052636,
2.1840682866874332,
5.084452345525112
],
[
5.772107139418054,
5.1634139620218695,
8.020854676297985
],
[
3.073195933590698,
1.4024719553106184,
7.188047116727182
],
[
4.64099078156388,
5.435479379585757,
3.4635604020668085
],
[
5.175552925256647,
0.04341348675977117,
5.7723759885182275
],
[
2.616174287835075,
0.0434134867597708,
4.695024677701705
],
[
6.446322781287571,
3.31235155639516,
2.753515392971305
],
[
3.886944143865998,
3.3123515563951607,
1.6761640821547827
],
[
2.0036284682072782,
1.5155793785204805,
2.484535987270156
]
] |
[
[
5.180928415833144,
0,
2.1808730988188723
],
[
2.595600887343435,
6.676943518882054,
1.0782337447528663
],
[
0,
0,
7.244398299999999
]
] |
[
69,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.052911
| 0
| 0.079439
| 44
| 44
|
[
"Cu",
"In",
"Tm"
] |
mp-1519311
|
mp-1519311
|
Sr2VWO6
|
# generated using pymatgen
data_Sr2VWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71670517
_cell_length_b 5.71670517
_cell_length_c 5.71670517
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2VWO6
_chemical_formula_sum 'Sr2 V1 W1 O6'
_cell_volume 132.10595223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
V V2 1 0.00000000 -0.00000000 -0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74146709 0.25853291 0.25853291 1
O O5 1 0.25853291 0.74146709 0.74146709 1
O O6 1 0.74146709 0.25853291 0.74146709 1
O O7 1 0.25853291 0.74146709 0.25853291 1
O O8 1 0.74146709 0.74146709 0.25853291 1
O O9 1 0.25853291 0.25853291 0.74146709 1
|
# generated using pymatgen
data_Sr2VWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08464198
_cell_length_b 8.08464198
_cell_length_c 8.08464198
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2VWO6
_chemical_formula_sum 'Sr8 V4 W4 O24'
_cell_volume 528.42380960
_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 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
V V8 1 0.00000000 0.00000000 0.00000000 1.0
V V9 1 0.00000000 0.50000000 0.50000000 1.0
V V10 1 0.50000000 0.00000000 0.50000000 1.0
V V11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.00000000 0.50000000 0.00000000 1.0
W W13 1 0.00000000 0.00000000 0.50000000 1.0
W W14 1 0.50000000 0.50000000 0.50000000 1.0
W W15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.25853291 0.00000000 1.0
O O17 1 0.00000000 0.74146709 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.24146709 1.0
O O19 1 0.00000000 0.50000000 0.75853291 1.0
O O20 1 0.74146709 0.00000000 0.00000000 1.0
O O21 1 0.75853291 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.75853291 0.50000000 1.0
O O23 1 0.00000000 0.24146709 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.74146709 1.0
O O25 1 0.00000000 0.00000000 0.25853291 1.0
O O26 1 0.74146709 0.50000000 0.50000000 1.0
O O27 1 0.75853291 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.25853291 0.50000000 1.0
O O29 1 0.50000000 0.74146709 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.74146709 1.0
O O31 1 0.50000000 0.50000000 0.25853291 1.0
O O32 1 0.24146709 0.00000000 0.50000000 1.0
O O33 1 0.25853291 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.75853291 0.00000000 1.0
O O35 1 0.50000000 0.24146709 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.24146709 1.0
O O37 1 0.50000000 0.00000000 0.75853291 1.0
O O38 1 0.24146709 0.50000000 0.00000000 1.0
O O39 1 0.25853291 0.00000000 0.00000000 1.0
|
[
[
4.950811903165839,
3.5007526691076403,
8.575057755000001
],
[
1.6502706343886122,
1.1669175563692118,
2.858352584999999
],
[
0,
0,
0
],
[
3.3005412687772253,
2.333835112738426,
5.716705169999999
],
[
2.503569173180681,
3.4609238591639664,
4.336309008212146
],
[
4.0975133643737705,
1.206746366312887,
7.097101331787855
],
[
4.09751336437377,
1.2067463663128866,
4.336309008212145
],
[
2.503569173180681,
3.4609238591639664,
7.097101331787855
],
[
4.894485459970315,
3.460923859163966,
5.71670517
],
[
1.7065970775841368,
1.2067463663128875,
5.71670517
]
] |
[
[
4.950811903165839,
0,
2.858352585000001
],
[
1.6502706343886129,
4.667670225476855,
2.8583525850000004
],
[
0,
0,
5.71670517
]
] |
[
38,
38,
23,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.789086
| 0.8022
| 0.005356
| 225
| 225
|
[
"O",
"Sr",
"V",
"W"
] |
mp-8683
|
mp-8683
|
K5As2Au
|
# generated using pymatgen
data_K5As2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80347048
_cell_length_b 5.80347048
_cell_length_c 19.51748800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000543
_symmetry_Int_Tables_number 1
_chemical_formula_structural K5As2Au
_chemical_formula_sum 'K10 As4 Au2'
_cell_volume 569.28545482
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.54925000 1
K K1 1 0.66666700 0.33333300 0.04925000 1
K K2 1 0.66666700 0.33333300 0.45075000 1
K K3 1 0.33333300 0.66666700 0.95075000 1
K K4 1 0.00000000 0.00000000 0.14531600 1
K K5 1 0.00000000 0.00000000 0.64531600 1
K K6 1 0.00000000 0.00000000 0.85468400 1
K K7 1 0.00000000 0.00000000 0.35468400 1
K K8 1 0.33333300 0.66666700 0.75000000 1
K K9 1 0.66666700 0.33333300 0.25000000 1
As As10 1 0.33333300 0.66666700 0.12097800 1
As As11 1 0.66666700 0.33333300 0.62097800 1
As As12 1 0.33333300 0.66666700 0.37902200 1
As As13 1 0.66666700 0.33333300 0.87902200 1
Au Au14 1 0.66666700 0.33333300 0.75000000 1
Au Au15 1 0.33333300 0.66666700 0.25000000 1
|
# generated using pymatgen
data_K5As2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80347048
_cell_length_b 5.80347048
_cell_length_c 19.51748800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K5As2Au
_chemical_formula_sum 'K10 As4 Au2'
_cell_volume 569.28548671
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.54925000 1.0
K K1 1 0.66666667 0.33333333 0.04925000 1.0
K K2 1 0.66666667 0.33333333 0.45075000 1.0
K K3 1 0.33333333 0.66666667 0.95075000 1.0
K K4 1 0.00000000 0.00000000 0.14531600 1.0
K K5 1 0.00000000 0.00000000 0.64531600 1.0
K K6 1 0.00000000 0.00000000 0.85468400 1.0
K K7 1 0.00000000 0.00000000 0.35468400 1.0
K K8 1 0.33333333 0.66666667 0.75000000 1.0
K K9 1 0.66666667 0.33333333 0.25000000 1.0
As As10 1 0.33333333 0.66666667 0.12097800 1.0
As As11 1 0.66666667 0.33333333 0.62097800 1.0
As As12 1 0.33333333 0.66666667 0.37902200 1.0
As As13 1 0.66666667 0.33333333 0.87902200 1.0
Au Au14 1 0.66666667 0.33333333 0.75000000 1.0
Au Au15 1 0.33333333 0.66666667 0.25000000 1.0
|
[
[
2.901735001841756,
1.6753176677645958,
8.797507716
],
[
-4.064396960317292e-17,
3.3506353355291925,
18.556251716000002
],
[
-4.064396960317292e-17,
3.3506353355291925,
10.719980284000002
],
[
2.901735001841756,
1.6753176677645958,
0.9612362840000037
],
[
0,
0,
16.681284713792
],
[
0,
0,
6.922540713792
],
[
0,
0,
2.836203286208
],
[
0,
0,
12.594947286208
],
[
2.901735001841756,
1.6753176677645958,
4.879372000000001
],
[
-4.064396960317292e-17,
3.3506353355291925,
14.638116
],
[
2.901735001841756,
1.6753176677645958,
17.156301336736
],
[
-4.064396960317292e-17,
3.3506353355291925,
7.397557336736
],
[
2.901735001841756,
1.6753176677645958,
12.119930663264002
],
[
-4.064396960317292e-17,
3.3506353355291925,
2.3611866632640015
],
[
-4.064396960317292e-17,
3.3506353355291925,
4.879372000000001
],
[
2.901735001841756,
1.6753176677645958,
14.638116000000002
]
] |
[
[
5.803470003683511,
0,
1.6439892523601098e-15
],
[
-2.901735001841756,
5.025953003293789,
3.5536007736390765e-16
],
[
0,
0,
19.517488
]
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
33,
33,
33,
33,
79,
79
] |
[
1,
1,
1
] | -0.440415
| 0.3394
| 0
| 194
| 194
|
[
"As",
"Au",
"K"
] |
mp-864646
|
mp-864646
|
ErAgHg2
|
# generated using pymatgen
data_ErAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00356395
_cell_length_b 5.00356395
_cell_length_c 5.00356395
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAgHg2
_chemical_formula_sum 'Er1 Ag1 Hg2'
_cell_volume 88.57748946
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 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_ErAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07610800
_cell_length_b 7.07610800
_cell_length_c 7.07610800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAgHg2
_chemical_formula_sum 'Er4 Ag4 Hg8'
_cell_volume 354.30995757
_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 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.50000000 0.50000000 1.0
Er Er2 1 0.50000000 0.00000000 0.50000000 1.0
Er Er3 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag4 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag7 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
],
[
2.888808993440008,
2.0426964288141143,
5.00356395
],
[
4.333213490160012,
3.0640446432211705,
7.505345925
],
[
1.4444044967200038,
1.0213482144070567,
2.501781975
]
] |
[
[
4.333213490160011,
0,
2.5017819749999997
],
[
1.4444044967200047,
4.085392857628227,
2.5017819749999997
],
[
0,
0,
5.00356395
]
] |
[
68,
47,
80,
80
] |
[
1,
1,
1
] | -0.320377
| 0
| 0
| 225
| 225
|
[
"Ag",
"Er",
"Hg"
] |
mp-1215273
|
mp-1215273
|
ZrMoWO8
|
# generated using pymatgen
data_ZrMoWO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96163174
_cell_length_b 5.96161458
_cell_length_c 6.47292900
_cell_angle_alpha 90.00003756
_cell_angle_beta 90.00029476
_cell_angle_gamma 119.99995743
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrMoWO8
_chemical_formula_sum 'Zr1 Mo1 W1 O8'
_cell_volume 199.23273768
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00224600 1
Mo Mo1 1 0.33333700 0.66666800 0.28159200 1
W W2 1 0.66666200 0.33333100 0.71817100 1
O O3 1 0.33333900 0.66667000 0.54872100 1
O O4 1 0.66666100 0.33333000 0.44709900 1
O O5 1 0.66472800 0.83236400 0.18648400 1
O O6 1 0.16763900 0.83236300 0.18648500 1
O O7 1 0.16763900 0.33527600 0.18648500 1
O O8 1 0.33239800 0.16619900 0.81424000 1
O O9 1 0.83379800 0.16619900 0.81423900 1
O O10 1 0.83379800 0.66759900 0.81424000 1
|
# generated using pymatgen
data_ZrMoWO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96162316
_cell_length_b 5.96162316
_cell_length_c 6.47292900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrMoWO8
_chemical_formula_sum 'Zr1 Mo1 W1 O8'
_cell_volume 199.23265196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00224600 1.0
Mo Mo1 1 0.33333333 0.66666667 0.28159200 1.0
W W2 1 0.66666667 0.33333333 0.71817100 1.0
O O3 1 0.33333333 0.66666667 0.54872100 1.0
O O4 1 0.66666667 0.33333333 0.44709900 1.0
O O5 1 0.66472800 0.83236400 0.18648400 1.0
O O6 1 0.16763600 0.83236400 0.18648400 1.0
O O7 1 0.16763600 0.33527200 0.18648400 1.0
O O8 1 0.33239800 0.16619900 0.81424000 1.0
O O9 1 0.83380100 0.16619900 0.81424000 1.0
O O10 1 0.83380100 0.66760200 0.81424000 1.0
|
[
[
0,
0,
6.458390801466
],
[
2.9808192179186412,
1.720971998984536,
4.650182227789625
],
[
0.00001143994089969489,
3.441943997969073,
1.8242501865751166
],
[
2.9808192179186412,
1.720971998984536,
2.921075176948626
],
[
0.00001143994089969489,
3.441943997969073,
3.5788799964631166
],
[
1.499077831245028,
0.8654905860653153,
5.265820370496016
],
[
2.9808189429261076,
3.4319141731589897,
5.265798651938791
],
[
4.462534052211827,
0.8654957489813121,
5.265796709267814
],
[
1.4946031382629603,
4.304844521175916,
1.202391465338743
],
[
0.000014646412186669267,
1.7161584403033767,
1.2024133161096024
],
[
-1.4945566374794854,
4.304844521175916,
1.2024088027072608
]
] |
[
[
5.961626995896382,
0,
-0.000034577918863957833
],
[
-2.9807963380368414,
5.1629159969536085,
0.000003908110607103474
],
[
0,
0,
6.472929
]
] |
[
40,
42,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.503769
| 3.2733
| 0.043833
| 156
| 156
|
[
"Mo",
"O",
"W",
"Zr"
] |
mp-764009
|
mp-764009
|
Mn6O7F5
|
# generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72883300
_cell_length_b 5.59231186
_cell_length_c 7.72880680
_cell_angle_alpha 84.65771870
_cell_angle_beta 87.09152359
_cell_angle_gamma 86.41116047
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O7F5
_chemical_formula_sum 'Mn6 O7 F5'
_cell_volume 202.89469250
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46692700 0.48359600 0.99283800 1
Mn Mn1 1 0.50749500 0.82636600 0.67015900 1
Mn Mn2 1 0.53880000 0.18020100 0.33044300 1
Mn Mn3 1 0.98708000 0.34883300 0.67279000 1
Mn Mn4 1 0.98387000 0.65211900 0.33295300 1
Mn Mn5 1 0.01494000 0.01029400 0.99930300 1
O O6 1 0.81882000 0.37620000 0.44865100 1
O O7 1 0.69697600 0.20434200 0.09375400 1
O O8 1 0.68432800 0.53555700 0.77451200 1
O O9 1 0.69664900 0.87044800 0.43743200 1
O O10 1 0.31065900 0.45917300 0.23067100 1
O O11 1 0.30087600 0.79338700 0.89668200 1
O O12 1 0.19127500 0.29258600 0.89002200 1
F F13 1 0.80326700 0.03859700 0.75991100 1
F F14 1 0.80308500 0.71275500 0.08908500 1
F F15 1 0.30498000 0.13416300 0.56611000 1
F F16 1 0.20343800 0.63316400 0.57097900 1
F F17 1 0.18653300 0.94821800 0.24370400 1
|
# generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72883300
_cell_length_b 5.59231186
_cell_length_c 7.72880680
_cell_angle_alpha 84.65771870
_cell_angle_beta 87.09152359
_cell_angle_gamma 86.41116047
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O7F5
_chemical_formula_sum 'Mn6 O7 F5'
_cell_volume 202.89469258
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46692700 0.48359600 0.99283800 1.0
Mn Mn1 1 0.50749500 0.82636600 0.67015900 1.0
Mn Mn2 1 0.53880000 0.18020100 0.33044300 1.0
Mn Mn3 1 0.98708000 0.34883300 0.67279000 1.0
Mn Mn4 1 0.98387000 0.65211900 0.33295300 1.0
Mn Mn5 1 0.01494000 0.01029400 0.99930300 1.0
O O6 1 0.81882000 0.37620000 0.44865100 1.0
O O7 1 0.69697600 0.20434200 0.09375400 1.0
O O8 1 0.68432800 0.53555700 0.77451200 1.0
O O9 1 0.69664900 0.87044800 0.43743200 1.0
O O10 1 0.31065900 0.45917300 0.23067100 1.0
O O11 1 0.30087600 0.79338700 0.89668200 1.0
O O12 1 0.19127500 0.29258600 0.89002200 1.0
F F13 1 0.80326700 0.03859700 0.75991100 1.0
F F14 1 0.80308500 0.71275500 0.08908500 1.0
F F15 1 0.30498000 0.13416300 0.56611000 1.0
F F16 1 0.20343800 0.63316400 0.57097900 1.0
F F17 1 0.18653300 0.94821800 0.24370400 1.0
|
[
[
2.361887301801025,
2.6881082297941616,
8.037285488834415
],
[
2.6645558364119206,
4.593423530016961,
5.731567387334987
],
[
2.603008224340896,
1.00166211283207,
2.7770380785882764
],
[
4.77476488533015,
1.939016985508124,
5.618336439696919
],
[
4.8578862478200096,
3.6248572169851254,
3.148944892100821
],
[
0.073893582415647,
0.057220047555192964,
7.732364408868134
],
[
3.988984797203351,
2.0911387109251596,
3.859885682245311
],
[
3.357855614144059,
1.1358518513234157,
0.9982375439015861
],
[
3.4054542751196464,
2.976937731544247,
6.429104887695796
],
[
3.572166297707894,
4.838456960785177,
4.001204142202253
],
[
1.6159595194589251,
2.5523509710569865,
2.0964319620206426
],
[
1.6780606762676533,
4.4101070399914395,
7.41557153409926
],
[
0.9981563749787785,
1.6263633994544093,
7.077045399445272
],
[
3.806130036414157,
0.21454460612859752,
6.086041067947275
],
[
4.023734808857579,
3.9619074213329672,
1.2523295128511036
],
[
1.4838179346830438,
0.7457560948268267,
4.51838822689312
],
[
1.1659651055215132,
3.5194942869862245,
4.7914723050838655
],
[
1.188222001640479,
5.270747916523214,
2.422011285702676
]
] |
[
[
4.7227416080176345,
0,
0.23994425558450772
],
[
0.32405506041029125,
5.558582432017968,
0.5206741819798096
],
[
0,
0,
7.7288068
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.223431
| 0
| 0.066772
| 1
| 1
|
[
"F",
"Mn",
"O"
] |
mp-1227831
|
mp-1227831
|
BaSr3(CoO3)4
|
# generated using pymatgen
data_BaSr3(CoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76676407
_cell_length_b 5.53623694
_cell_length_c 9.58456308
_cell_angle_alpha 90.01799443
_cell_angle_beta 90.01694311
_cell_angle_gamma 89.98825671
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3(CoO3)4
_chemical_formula_sum 'Ba1 Sr3 Co4 O12'
_cell_volume 252.93597145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24995100 0.50005100 0.16640900 1
Sr Sr1 1 0.24986700 0.00054400 0.66820800 1
Sr Sr2 1 0.75016600 0.99917600 0.33648700 1
Sr Sr3 1 0.75019600 0.49913300 0.83107700 1
Co Co4 1 0.49958500 0.49999300 0.50418000 1
Co Co5 1 0.00040100 0.49998300 0.50417700 1
Co Co6 1 0.49997100 0.00024500 0.99554500 1
Co Co7 1 0.00000800 0.00023800 0.99554900 1
O O8 1 0.74996500 0.50092300 0.35167700 1
O O9 1 0.74988200 0.00038200 0.84404700 1
O O10 1 0.25010900 0.99883500 0.14793200 1
O O11 1 0.25001300 0.49951100 0.65627100 1
O O12 1 0.75004100 0.77005800 0.07344800 1
O O13 1 0.75010400 0.22762800 0.07196800 1
O O14 1 0.74995900 0.26739000 0.57927100 1
O O15 1 0.75011600 0.72800100 0.57894200 1
O O16 1 0.25003100 0.73595700 0.43042500 1
O O17 1 0.24986600 0.26862400 0.43110900 1
O O18 1 0.24992000 0.22897600 0.91572100 1
O O19 1 0.24985100 0.77435000 0.91755700 1
|
# generated using pymatgen
data_BaSr3(CoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76676407
_cell_length_b 5.53623694
_cell_length_c 9.58456308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3(CoO3)4
_chemical_formula_sum 'Ba1 Sr3 Co4 O12'
_cell_volume 252.93599983
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16640900 1.0
Sr Sr1 1 0.00000000 0.00000000 0.66820800 1.0
Sr Sr2 1 0.50000000 0.00000000 0.33648700 1.0
Sr Sr3 1 0.50000000 0.50000000 0.83107700 1.0
Co Co4 1 0.24963400 0.50000000 0.50418000 1.0
Co Co5 1 0.75036600 0.50000000 0.50418000 1.0
Co Co6 1 0.25002000 0.00000000 0.99554500 1.0
Co Co7 1 0.74998000 0.00000000 0.99554500 1.0
O O8 1 0.50000000 0.50000000 0.35167700 1.0
O O9 1 0.50000000 0.00000000 0.84404700 1.0
O O10 1 0.00000000 0.00000000 0.14793200 1.0
O O11 1 0.00000000 0.50000000 0.65627100 1.0
O O12 1 0.50000000 0.77000700 0.07344800 1.0
O O13 1 0.50000000 0.22999300 0.07344800 1.0
O O14 1 0.50000000 0.26733900 0.57927100 1.0
O O15 1 0.50000000 0.73266100 0.57927100 1.0
O O16 1 0.00000000 0.73590600 0.43042500 1.0
O O17 1 0.00000000 0.26409400 0.43042500 1.0
O O18 1 0.00000000 0.22892500 0.91572100 1.0
O O19 1 0.00000000 0.77107500 0.91572100 1.0
|
[
[
1.192024545751909,
2.7684006234582506,
1.5937357784402504
],
[
1.191057602800187,
0.0030117126836288464,
6.404128569585679
],
[
3.576997432300863,
5.531674691870471,
3.2222861581582922
],
[
3.576573292504656,
2.763318358304627,
7.963584605321182
],
[
2.3819708097912407,
2.7680795217383047,
4.830771452706033
],
[
0.002478546969276491,
2.7680241593727968,
4.831446363347622
],
[
2.3832439725151824,
0.0013563779549431384,
9.541158669197376
],
[
0.000038404047609038775,
0.0013176242990876204,
9.541901764638354
],
[
3.575474200248942,
2.773228221730538,
3.36874227807328
],
[
3.57451085131081,
0.0021148423624011386,
8.088764020366234
],
[
1.193343409211548,
5.529786835206652,
1.4157743370325324
],
[
1.1923194726498696,
2.7654110557208247,
6.288849869450186
],
[
3.57614172395857,
4.263223245826953,
0.7015708188410521
],
[
3.5758268125479575,
1.2602024535828438,
0.6883287115967743
],
[
3.57518072936667,
1.480334291315289,
5.550537385101127
],
[
3.5764515307083538,
4.030385745210448,
5.546582968109816
],
[
1.192673448587787,
4.07443204320852,
4.123803496874159
],
[
1.191356889124255,
1.4871660072189616,
4.131172132724217
],
[
1.1915693260915574,
1.2676653004533065,
8.776035276776852
],
[
1.1918589759681308,
4.286984773102936,
8.792684378137912
]
] |
[
[
4.766763861582273,
0,
-0.001409594345191373
],
[
0.0011341878839520533,
5.53623655078832,
-0.0017387218969561649
],
[
0,
0,
9.58456308
]
] |
[
56,
38,
38,
38,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.03221
| 0.0447
| 0
| 25
| 25
|
[
"Ba",
"Co",
"O",
"Sr"
] |
mp-675637
|
mp-675637
|
Ge5(Te4As)2
|
# generated using pymatgen
data_Ge5(Te4As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23711057
_cell_length_b 7.23711057
_cell_length_c 11.84811293
_cell_angle_alpha 65.87285181
_cell_angle_beta 65.87285181
_cell_angle_gamma 48.52369303
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge5(Te4As)2
_chemical_formula_sum 'Ge5 Te8 As2'
_cell_volume 415.58493288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.24960100 0.24960100 0.12563900 1
Ge Ge2 1 0.49689300 0.49689300 0.25313600 1
Ge Ge3 1 0.75039900 0.75039900 0.87436100 1
Ge Ge4 1 0.50310700 0.50310700 0.74686400 1
Te Te5 1 0.75070900 0.75070900 0.12527800 1
Te Te6 1 0.99920700 0.99920700 0.24991100 1
Te Te7 1 0.50000000 0.50000000 0.50000000 1
Te Te8 1 0.25081800 0.25081800 0.37541800 1
Te Te9 1 0.00079300 0.00079300 0.75008900 1
Te Te10 1 0.74918200 0.74918200 0.62458200 1
Te Te11 1 0.50000000 0.50000000 0.00000000 1
Te Te12 1 0.24929100 0.24929100 0.87472200 1
As As13 1 0.74991400 0.74991400 0.37539200 1
As As14 1 0.25008600 0.25008600 0.62460800 1
|
# generated using pymatgen
data_Ge5(Te4As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.19581601
_cell_length_b 5.94756400
_cell_length_c 11.84811293
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.63875036
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge5(Te4As)2
_chemical_formula_sum 'Ge10 Te16 As4'
_cell_volume 831.16986642
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge1 1 0.25039900 0.50000000 0.12563900 1.0
Ge Ge2 1 0.50310700 0.00000000 0.25313600 1.0
Ge Ge3 1 0.74960100 0.50000000 0.87436100 1.0
Ge Ge4 1 0.49689300 0.00000000 0.74686400 1.0
Ge Ge5 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge6 1 0.75039900 0.00000000 0.12563900 1.0
Ge Ge7 1 0.00310700 0.50000000 0.25313600 1.0
Ge Ge8 1 0.24960100 0.00000000 0.87436100 1.0
Ge Ge9 1 0.99689300 0.50000000 0.74686400 1.0
Te Te10 1 0.24929100 0.00000000 0.12527800 1.0
Te Te11 1 0.50079300 0.50000000 0.24991100 1.0
Te Te12 1 0.50000000 0.00000000 0.50000000 1.0
Te Te13 1 0.24918200 0.50000000 0.37541800 1.0
Te Te14 1 0.49920700 0.50000000 0.75008900 1.0
Te Te15 1 0.75081800 0.50000000 0.62458200 1.0
Te Te16 1 0.00000000 0.50000000 0.00000000 1.0
Te Te17 1 0.75070900 0.00000000 0.87472200 1.0
Te Te18 1 0.74929100 0.50000000 0.12527800 1.0
Te Te19 1 0.00079300 0.00000000 0.24991100 1.0
Te Te20 1 0.00000000 0.50000000 0.50000000 1.0
Te Te21 1 0.74918200 0.00000000 0.37541800 1.0
Te Te22 1 0.99920700 0.00000000 0.75008900 1.0
Te Te23 1 0.25081800 0.00000000 0.62458200 1.0
Te Te24 1 0.50000000 0.00000000 0.00000000 1.0
Te Te25 1 0.25070900 0.50000000 0.87472200 1.0
As As26 1 0.25008600 0.00000000 0.37539200 1.0
As As27 1 0.74991400 0.00000000 0.62460800 1.0
As As28 1 0.75008600 0.50000000 0.37539200 1.0
As As29 1 0.24991400 0.50000000 0.62460800 1.0
|
[
[
0,
0,
0
],
[
2.424571889224325,
2.457224582529584,
2.376967348904365
],
[
4.843232136133762,
4.932526673123166,
4.7751422335965445
],
[
5.9556391692545665,
4.092597179788747,
11.85939423591128
],
[
3.5369789223451304,
1.6172950891951683,
9.4612193512191
],
[
5.2905734461494385,
2.4450746631604856,
3.1703416830572206
],
[
7.717341322125993,
4.923337273190635,
5.539431108170398
],
[
4.190105529239446,
3.274910881159167,
7.1181807924078235
],
[
1.7629103764907845,
0.8052743863899907,
4.750624187948047
],
[
0.6628697363529,
1.6264844891276997,
8.696930476645246
],
[
6.617300681988107,
5.7445473759283425,
9.485737396867599
],
[
2.8645713983320755,
0,
0.7985049117366354
],
[
3.089637612329454,
4.1047470991578505,
11.066019901758425
],
[
4.627164688926844,
0.8172867595020825,
5.550266619536085
],
[
3.753046369552048,
5.732535002816252,
8.686094965279562
]
] |
[
[
5.729142796664151,
0,
1.59700982347327
],
[
2.651068261814741,
6.549821762318334,
1.564430041729396
],
[
0,
0,
11.074921719612979
]
] |
[
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
33,
33
] |
[
1,
1,
1
] | -0.229452
| 0
| 0.05764
| 12
| 12
|
[
"As",
"Ge",
"Te"
] |
mp-1101356
|
mp-1101356
|
SrLaCl5
|
# generated using pymatgen
data_SrLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10841294
_cell_length_b 10.10841294
_cell_length_c 7.04512078
_cell_angle_alpha 88.74843014
_cell_angle_beta 88.74843014
_cell_angle_gamma 148.25552471
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaCl5
_chemical_formula_sum 'Sr2 La2 Cl10'
_cell_volume 377.53706007
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67777300 0.32222700 0.75000000 1
Sr Sr1 1 0.32222700 0.67777300 0.25000000 1
La La2 1 0.92123700 0.07876300 0.75000000 1
La La3 1 0.07876300 0.92123700 0.25000000 1
Cl Cl4 1 0.79165600 0.71287000 0.60849700 1
Cl Cl5 1 0.80402900 0.19505600 0.49238300 1
Cl Cl6 1 0.62986100 0.37013900 0.25000000 1
Cl Cl7 1 0.80494400 0.19597100 0.00761700 1
Cl Cl8 1 0.71287000 0.79165600 0.10849700 1
Cl Cl9 1 0.28713000 0.20834400 0.89150300 1
Cl Cl10 1 0.19505600 0.80402900 0.99238300 1
Cl Cl11 1 0.37013900 0.62986100 0.75000000 1
Cl Cl12 1 0.19597100 0.80494400 0.50761700 1
Cl Cl13 1 0.20834400 0.28713000 0.39150300 1
|
# generated using pymatgen
data_SrLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52916400
_cell_length_b 19.44603801
_cell_length_c 7.04512078
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.58075236
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaCl5
_chemical_formula_sum 'Sr4 La4 Cl20'
_cell_volume 755.07412054
_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 0.32222700 0.75000000 1.0
Sr Sr1 1 0.50000000 0.17777300 0.25000000 1.0
Sr Sr2 1 0.50000000 0.82222700 0.75000000 1.0
Sr Sr3 1 0.00000000 0.67777300 0.25000000 1.0
La La4 1 0.00000000 0.07876300 0.75000000 1.0
La La5 1 0.50000000 0.42123700 0.25000000 1.0
La La6 1 0.50000000 0.57876300 0.75000000 1.0
La La7 1 0.00000000 0.92123700 0.25000000 1.0
Cl Cl8 1 0.74773700 0.46060700 0.60849700 1.0
Cl Cl9 1 0.00045750 0.19551350 0.49238300 1.0
Cl Cl10 1 0.00000000 0.37013900 0.25000000 1.0
Cl Cl11 1 0.99954250 0.19551350 0.00761700 1.0
Cl Cl12 1 0.24773700 0.03939300 0.10849700 1.0
Cl Cl13 1 0.25226300 0.46060700 0.89150300 1.0
Cl Cl14 1 0.50045750 0.30448650 0.99238300 1.0
Cl Cl15 1 0.50000000 0.12986100 0.75000000 1.0
Cl Cl16 1 0.49954250 0.30448650 0.50761700 1.0
Cl Cl17 1 0.75226300 0.03939300 0.39150300 1.0
Cl Cl18 1 0.24773700 0.96060700 0.60849700 1.0
Cl Cl19 1 0.50045750 0.69551350 0.49238300 1.0
Cl Cl20 1 0.50000000 0.87013900 0.25000000 1.0
Cl Cl21 1 0.49954250 0.69551350 0.00761700 1.0
Cl Cl22 1 0.74773700 0.53939300 0.10849700 1.0
Cl Cl23 1 0.75226300 0.96060700 0.89150300 1.0
Cl Cl24 1 0.00045750 0.80448650 0.99238300 1.0
Cl Cl25 1 0.00000000 0.62986100 0.75000000 1.0
Cl Cl26 1 0.99954250 0.80448650 0.50761700 1.0
Cl Cl27 1 0.25226300 0.53939300 0.39150300 1.0
|
[
[
2.1196190155920642,
5.266962750166498,
4.196684911512896
],
[
3.739940055740814,
1.7556542500554995,
7.577798159108124
],
[
0.8247901149949377,
5.266962750166498,
8.750590711078361
],
[
5.03476895633794,
1.7556542500554995,
3.0238923595426566
],
[
4.1206171765664035,
4.2732413767840844,
1.9680317637007698
],
[
1.303855614969276,
3.457817226420308,
6.526480648919788
],
[
2.1038320726045128,
1.7556542500554995,
3.2235675899864593
],
[
1.0463664099983716,
0.05349127369069093,
6.453267789703438
],
[
4.269029242372907,
0.7619328766730861,
10.525840412208405
],
[
1.5905298289599719,
6.260684123548912,
1.2486426584126151
],
[
4.813192661334507,
6.969125726531307,
5.3212152809175794
],
[
3.7557269987283655,
5.266962750166498,
8.55091548063456
],
[
4.555703456363602,
3.56479977380169,
5.248002421701232
],
[
1.738941894766475,
2.7493756234379125,
9.80645130692025
]
] |
[
[
5.318358774180686,
0,
1.5121886458895477
],
[
0.5412002971521925,
7.022617000221999,
0.153881484731474
],
[
0,
0,
10.108412939999997
]
] |
[
38,
38,
57,
57,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.828809
| 3.7466
| 0.050153
| 15
| 15
|
[
"Cl",
"La",
"Sr"
] |
mp-1076037
|
mp-1076037
|
Eu2Ti2O5
|
# generated using pymatgen
data_Eu2Ti2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74100926
_cell_length_b 8.74100926
_cell_length_c 8.74100926
_cell_angle_alpha 142.99235441
_cell_angle_beta 142.83870391
_cell_angle_gamma 53.45219041
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2Ti2O5
_chemical_formula_sum 'Eu4 Ti4 O10'
_cell_volume 241.29006600
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.87451800 0.38135400 0.49456200 1
Eu Eu1 1 0.12548200 0.62004400 0.50683600 1
Eu Eu2 1 0.38679200 0.88135400 0.50683600 1
Eu Eu3 1 0.61320800 0.12004400 0.49456200 1
Ti Ti4 1 0.00000000 0.00245700 0.00245700 1
Ti Ti5 1 0.50000000 0.50245700 0.00245700 1
Ti Ti6 1 0.75881600 0.76599800 0.02481400 1
Ti Ti7 1 0.24118400 0.26599800 0.00718200 1
O O8 1 0.76067200 0.76388100 0.50392300 1
O O9 1 0.23932800 0.74325100 0.00320900 1
O O10 1 0.75995800 0.26388100 0.00320900 1
O O11 1 0.24004200 0.24325100 0.50392300 1
O O12 1 0.82725800 0.87980400 0.96282100 1
O O13 1 0.17274200 0.13556300 0.05254600 1
O O14 1 0.41698300 0.37980400 0.05254600 1
O O15 1 0.58301700 0.63556300 0.96282100 1
O O16 1 0.97349000 0.04364900 0.51713800 1
O O17 1 0.02651000 0.54364900 0.07015900 1
|
# generated using pymatgen
data_Eu2Ti2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54823200
_cell_length_b 5.57045600
_cell_length_c 15.61435600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2Ti2O5
_chemical_formula_sum 'Eu8 Ti8 O20'
_cell_volume 482.58013161
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50069900 0.00613700 0.88065500 1.0
Eu Eu1 1 0.00069900 0.49386300 0.61934500 1.0
Eu Eu2 1 0.00069900 0.49386300 0.88065500 1.0
Eu Eu3 1 0.50069900 0.00613700 0.61934500 1.0
Eu Eu4 1 0.00069900 0.50613700 0.38065500 1.0
Eu Eu5 1 0.50069900 0.99386300 0.11934500 1.0
Eu Eu6 1 0.50069900 0.99386300 0.38065500 1.0
Eu Eu7 1 0.00069900 0.50613700 0.11934500 1.0
Ti Ti8 1 0.00245700 0.00000000 0.00000000 1.0
Ti Ti9 1 0.50245700 0.50000000 0.00000000 1.0
Ti Ti10 1 0.01599800 0.99118400 0.75000000 1.0
Ti Ti11 1 0.51599800 0.50881600 0.75000000 1.0
Ti Ti12 1 0.50245700 0.50000000 0.50000000 1.0
Ti Ti13 1 0.00245700 0.00000000 0.50000000 1.0
Ti Ti14 1 0.51599800 0.49118400 0.25000000 1.0
Ti Ti15 1 0.01599800 0.00881600 0.25000000 1.0
O O16 1 0.25356600 0.74964300 0.51031500 1.0
O O17 1 0.75356600 0.75035700 0.98968500 1.0
O O18 1 0.75356600 0.75035700 0.51031500 1.0
O O19 1 0.25356600 0.74964300 0.98968500 1.0
O O20 1 0.00768350 0.04486250 0.87212050 1.0
O O21 1 0.50768350 0.45513750 0.62787950 1.0
O O22 1 0.50768350 0.45513750 0.87212050 1.0
O O23 1 0.00768350 0.04486250 0.62787950 1.0
O O24 1 0.29364850 0.77651050 0.75000000 1.0
O O25 1 0.79364850 0.72348950 0.75000000 1.0
O O26 1 0.75356600 0.24964300 0.01031500 1.0
O O27 1 0.25356600 0.25035700 0.48968500 1.0
O O28 1 0.25356600 0.25035700 0.01031500 1.0
O O29 1 0.75356600 0.24964300 0.48968500 1.0
O O30 1 0.50768350 0.54486250 0.37212050 1.0
O O31 1 0.00768350 0.95513750 0.12787950 1.0
O O32 1 0.00768350 0.95513750 0.37212050 1.0
O O33 1 0.50768350 0.54486250 0.12787950 1.0
O O34 1 0.79364850 0.27651050 0.25000000 1.0
O O35 1 0.29364850 0.22348950 0.25000000 1.0
|
[
[
3.1877611753428488,
0.6583514455541486,
0.7718726462038787
],
[
1.486969600507424,
4.588229303510643,
4.430878561217529
],
[
0.26733775156001777,
3.2172452879725224,
0.7865912619116411
],
[
4.407393024290255,
2.0293354610922694,
4.416159945509767
],
[
-0.5810995762821877,
5.246580749064791,
-1.7792918780439457
],
[
2.3466149329523693,
2.6232903745323957,
-1.7722245670017434
],
[
1.256252686564004,
1.2653913313824423,
3.4740338505973063
],
[
3.579466473099276,
3.9811894176823484,
1.674839453115664
],
[
3.76837517357959,
1.255653677512179,
6.82714396869236
],
[
3.567225570872791,
3.990927071552613,
-2.514904812845674
],
[
1.137249949895836,
1.2593997361670106,
7.706292090539489
],
[
0.9369486175186004,
3.9871810128977807,
-1.633222040240931
],
[
0.6106380786832913,
0.9063048517549505,
1.6902771755262513
],
[
4.137589224178024,
4.340275897309842,
3.487876985130558
],
[
2.9976248048340906,
3.058845768577508,
0.08163775100339436
],
[
1.7506024980272255,
2.1877349804872845,
5.0965164096534155
],
[
2.844603119175983,
0.13908685565770837,
3.3661693590403923
],
[
-0.3486242462393002,
5.107493893407083,
2.5657349415951707
]
] |
[
[
5.261402177037944,
0,
-1.7608308944518725
],
[
-0.5940268414311699,
5.246580749064791,
-1.7749655165362774
],
[
0,
0,
8.741009260000002
]
] |
[
63,
63,
63,
63,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.267306
| 0
| 0.067167
| 46
| 46
|
[
"Eu",
"O",
"Ti"
] |
mp-1104457
|
mp-1104457
|
Eu3Au2
|
# generated using pymatgen
data_Eu3Au2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13435670
_cell_length_b 8.13435670
_cell_length_c 8.13435681
_cell_angle_alpha 70.58214229
_cell_angle_beta 70.58214229
_cell_angle_gamma 70.58213519
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3Au2
_chemical_formula_sum 'Eu9 Au6'
_cell_volume 463.60223375
_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
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.20213300 0.20213300 0.20213300 1
Eu Eu2 1 0.79786700 0.79786700 0.79786700 1
Eu Eu3 1 0.40034000 0.66043800 0.15932400 1
Eu Eu4 1 0.66043800 0.15932400 0.40034000 1
Eu Eu5 1 0.15932400 0.40034000 0.66043800 1
Eu Eu6 1 0.59966000 0.33956200 0.84067600 1
Eu Eu7 1 0.33956200 0.84067600 0.59966000 1
Eu Eu8 1 0.84067600 0.59966000 0.33956200 1
Au Au9 1 0.04308400 0.84148300 0.40868000 1
Au Au10 1 0.84148300 0.40868000 0.04308400 1
Au Au11 1 0.40868000 0.04308400 0.84148300 1
Au Au12 1 0.95691600 0.15851700 0.59132000 1
Au Au13 1 0.15851700 0.59132000 0.95691600 1
Au Au14 1 0.59132000 0.95691600 0.15851700 1
|
# generated using pymatgen
data_Eu3Au2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.39893044
_cell_length_b 9.39893044
_cell_length_c 18.17938797
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3Au2
_chemical_formula_sum 'Eu27 Au18'
_cell_volume 1390.80665801
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.33333333 0.66666667 0.86879967 1.0
Eu Eu2 1 0.33333333 0.66666667 0.46453367 1.0
Eu Eu3 1 0.32697267 0.91404333 0.07336733 1.0
Eu Eu4 1 0.58707067 0.67302733 0.07336733 1.0
Eu Eu5 1 0.08595667 0.41292933 0.07336733 1.0
Eu Eu6 1 0.33969400 0.41929000 0.25996600 1.0
Eu Eu7 1 0.07959600 0.66030600 0.25996600 1.0
Eu Eu8 1 0.58071000 0.92040400 0.25996600 1.0
Eu Eu9 1 0.66666667 0.33333333 0.33333333 1.0
Eu Eu10 1 0.00000000 0.00000000 0.20213300 1.0
Eu Eu11 1 0.00000000 0.00000000 0.79786700 1.0
Eu Eu12 1 0.99363933 0.24737667 0.40670067 1.0
Eu Eu13 1 0.25373733 0.00636067 0.40670067 1.0
Eu Eu14 1 0.75262333 0.74626267 0.40670067 1.0
Eu Eu15 1 0.00636067 0.75262333 0.59329933 1.0
Eu Eu16 1 0.74626267 0.99363933 0.59329933 1.0
Eu Eu17 1 0.24737667 0.25373733 0.59329933 1.0
Eu Eu18 1 0.33333333 0.66666667 0.66666667 1.0
Eu Eu19 1 0.66666667 0.33333333 0.53546633 1.0
Eu Eu20 1 0.66666667 0.33333333 0.13120033 1.0
Eu Eu21 1 0.66030600 0.58071000 0.74003400 1.0
Eu Eu22 1 0.92040400 0.33969400 0.74003400 1.0
Eu Eu23 1 0.41929000 0.07959600 0.74003400 1.0
Eu Eu24 1 0.67302733 0.08595667 0.92663267 1.0
Eu Eu25 1 0.41292933 0.32697267 0.92663267 1.0
Eu Eu26 1 0.91404333 0.58707067 0.92663267 1.0
Au Au27 1 0.94533500 0.68906900 0.09774900 1.0
Au Au28 1 0.74373400 0.05466500 0.09774900 1.0
Au Au29 1 0.31093100 0.25626600 0.09774900 1.0
Au Au30 1 0.72133167 0.64426433 0.23558433 1.0
Au Au31 1 0.92293267 0.27866833 0.23558433 1.0
Au Au32 1 0.35573567 0.07706733 0.23558433 1.0
Au Au33 1 0.61200167 0.02240233 0.43108233 1.0
Au Au34 1 0.41040067 0.38799833 0.43108233 1.0
Au Au35 1 0.97759767 0.58959933 0.43108233 1.0
Au Au36 1 0.38799833 0.97759767 0.56891767 1.0
Au Au37 1 0.58959933 0.61200167 0.56891767 1.0
Au Au38 1 0.02240233 0.41040067 0.56891767 1.0
Au Au39 1 0.27866833 0.35573567 0.76441567 1.0
Au Au40 1 0.07706733 0.72133167 0.76441567 1.0
Au Au41 1 0.64426433 0.92293267 0.76441567 1.0
Au Au42 1 0.05466500 0.31093100 0.90225100 1.0
Au Au43 1 0.25626600 0.94533500 0.90225100 1.0
Au Au44 1 0.68906900 0.74373400 0.90225100 1.0
|
[
[
0,
0,
0
],
[
7.648187468207206,
5.927383923734237,
10.805491618654404
],
[
1.9376049861833209,
1.5016536523708488,
2.7374818576949176
],
[
3.7528310462203307,
4.454896672887176,
9.378304426904531
],
[
7.099350620663993,
2.522618857417395,
8.069575863213995
],
[
6.209551151100467,
6.245413593329721,
6.657231114488679
],
[
5.832961408170197,
2.97414090321791,
4.164669049444791
],
[
2.4864418337265333,
4.906418718687691,
5.473397613135328
],
[
3.376241303290061,
1.1836239827753672,
6.885742361860644
],
[
3.047746869364473,
7.108964921176175,
7.826482625887211
],
[
4.839831577746472,
1.1776287494514495,
9.811686628820649
],
[
8.473001581797451,
4.39293849950246,
5.476341354971773
],
[
6.538045585026055,
0.32007265492891,
5.71649085046211
],
[
4.745960876644055,
6.251408826653637,
3.731286847528674
],
[
1.1127908725930773,
3.0360990766026266,
8.066632121377548
]
] |
[
[
7.671667052339862,
0,
2.7043083331746613
],
[
1.9141254020506653,
7.429037576105087,
2.7043083331746613
],
[
0,
0,
8.13435681
]
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
63,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.68937
| 0
| 0
| 148
| 148
|
[
"Au",
"Eu"
] |
mp-4603
|
mp-4603
|
Nd3Co13B2
|
# generated using pymatgen
data_Nd3Co13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07253733
_cell_length_b 5.07253733
_cell_length_c 10.77609800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999131
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Co13B2
_chemical_formula_sum 'Nd3 Co13 B2'
_cell_volume 240.12794610
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.67722500 1
Nd Nd1 1 0.00000000 0.00000000 0.32277500 1
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.00000000 0.50000000 0.86548500 1
Co Co4 1 0.50000000 0.00000000 0.50000000 1
Co Co5 1 0.50000000 0.50000000 0.50000000 1
Co Co6 1 0.00000000 0.50000000 0.50000000 1
Co Co7 1 0.33333300 0.66666700 0.31819300 1
Co Co8 1 0.66666700 0.33333300 0.31819300 1
Co Co9 1 0.66666700 0.33333300 0.68180700 1
Co Co10 1 0.33333300 0.66666700 0.68180700 1
Co Co11 1 0.50000000 0.00000000 0.13451500 1
Co Co12 1 0.50000000 0.50000000 0.13451500 1
Co Co13 1 0.00000000 0.50000000 0.13451500 1
Co Co14 1 0.50000000 0.00000000 0.86548500 1
Co Co15 1 0.50000000 0.50000000 0.86548500 1
B B16 1 0.66666700 0.33333300 0.00000000 1
B B17 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_Nd3Co13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07253733
_cell_length_b 5.07253733
_cell_length_c 10.77609800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Co13B2
_chemical_formula_sum 'Nd3 Co13 B2'
_cell_volume 240.12792474
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.67722500 1.0
Nd Nd1 1 0.00000000 0.00000000 0.32277500 1.0
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.00000000 0.50000000 0.86548500 1.0
Co Co4 1 0.50000000 0.00000000 0.50000000 1.0
Co Co5 1 0.50000000 0.50000000 0.50000000 1.0
Co Co6 1 0.00000000 0.50000000 0.50000000 1.0
Co Co7 1 0.33333333 0.66666667 0.31819300 1.0
Co Co8 1 0.66666667 0.33333333 0.31819300 1.0
Co Co9 1 0.66666667 0.33333333 0.68180700 1.0
Co Co10 1 0.33333333 0.66666667 0.68180700 1.0
Co Co11 1 0.50000000 0.00000000 0.13451500 1.0
Co Co12 1 0.50000000 0.50000000 0.13451500 1.0
Co Co13 1 0.00000000 0.50000000 0.13451500 1.0
Co Co14 1 0.50000000 0.00000000 0.86548500 1.0
Co Co15 1 0.50000000 0.50000000 0.86548500 1.0
B B16 1 0.66666667 0.33333333 0.00000000 1.0
B B17 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
0,
0,
3.478255031949999
],
[
0,
0,
7.297842968049999
],
[
0,
0,
0
],
[
-1.2681344990685577,
2.1964729985440345,
1.4495468224699994
],
[
1.268134499068559,
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5.3880490000000005
],
[
2.5362689981371167,
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],
[
-1.2681344990685577,
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],
[
2.5362689981371176,
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],
[
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],
[
8.484865404251592e-16,
2.9286306647253797,
3.428878950914
],
[
2.5362689981371176,
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3.428878950914
],
[
1.268134499068559,
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[
2.5362689981371167,
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],
[
-1.2681344990685577,
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9.32655117753
],
[
1.268134499068559,
2.1964729985440345,
1.44954682247
],
[
2.5362689981371167,
2.403571698441523e-17,
1.4495468224699999
],
[
8.484865404251592e-16,
2.9286306647253797,
10.776098
],
[
2.5362689981371176,
1.4643153323626896,
10.776098000000001
]
] |
[
[
5.072537996274233,
0,
1.4369330663844506e-15
],
[
-2.5362689981371154,
4.392945997088069,
3.1060333023699807e-16
],
[
0,
0,
10.776098
]
] |
[
60,
60,
60,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5
] |
[
1,
1,
1
] | -0.150735
| 0
| 0.026715
| 191
| 191
|
[
"B",
"Co",
"Nd"
] |
mp-1209283
|
mp-1209283
|
PrZrF7
|
# generated using pymatgen
data_PrZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88540300
_cell_length_b 6.35311100
_cell_length_c 8.55117776
_cell_angle_alpha 78.53472364
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZrF7
_chemical_formula_sum 'Pr2 Zr2 F14'
_cell_volume 313.35364907
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19960400 0.65738400 0.31255400 1
Pr Pr1 1 0.69960400 0.34261600 0.68744600 1
Zr Zr2 1 0.20834200 0.81151200 0.77577200 1
Zr Zr3 1 0.70834200 0.18848800 0.22422800 1
F F4 1 0.38468500 0.44888600 0.52622500 1
F F5 1 0.88468500 0.55111400 0.47377500 1
F F6 1 0.92055400 0.93236700 0.23086100 1
F F7 1 0.42055400 0.06763300 0.76913900 1
F F8 1 0.44808700 0.97054300 0.23873400 1
F F9 1 0.94808700 0.02945700 0.76126600 1
F F10 1 0.50028600 0.44823100 0.21386000 1
F F11 1 0.00028600 0.55176900 0.78614000 1
F F12 1 0.20559000 0.75676800 0.01904100 1
F F13 1 0.70559000 0.24323200 0.98095900 1
F F14 1 0.21351000 0.85796900 0.53226900 1
F F15 1 0.71351000 0.14203100 0.46773100 1
F F16 1 0.99570000 0.37367000 0.21691500 1
F F17 1 0.49570000 0.62633000 0.78308500 1
|
# generated using pymatgen
data_PrZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35311100
_cell_length_b 5.88540300
_cell_length_c 8.55117776
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.46527636
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZrF7
_chemical_formula_sum 'Pr2 Zr2 F14'
_cell_volume 313.35364909
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34261600 0.80039600 0.31255400 1.0
Pr Pr1 1 0.65738400 0.30039600 0.68744600 1.0
Zr Zr2 1 0.18848800 0.79165800 0.77577200 1.0
Zr Zr3 1 0.81151200 0.29165800 0.22422800 1.0
F F4 1 0.55111400 0.61531500 0.52622500 1.0
F F5 1 0.44888600 0.11531500 0.47377500 1.0
F F6 1 0.06763300 0.07944600 0.23086100 1.0
F F7 1 0.93236700 0.57944600 0.76913900 1.0
F F8 1 0.02945700 0.55191300 0.23873400 1.0
F F9 1 0.97054300 0.05191300 0.76126600 1.0
F F10 1 0.55176900 0.49971400 0.21386000 1.0
F F11 1 0.44823100 0.99971400 0.78614000 1.0
F F12 1 0.24323200 0.79441000 0.01904100 1.0
F F13 1 0.75676800 0.29441000 0.98095900 1.0
F F14 1 0.14203100 0.78649000 0.53226900 1.0
F F15 1 0.85796900 0.28649000 0.46773100 1.0
F F16 1 0.62633000 0.00430000 0.21691500 1.0
F F17 1 0.37367000 0.50430000 0.78308500 1.0
|
[
[
4.710653019588,
2.1332426410621155,
2.2400378756159824
],
[
1.7679515195879998,
4.093094252317398,
5.048306455755298
],
[
4.659226368174,
1.173589788359317,
6.395735325935349
],
[
1.7165248681739997,
5.052747105020195,
0.8926090054359301
],
[
3.6213767469450002,
3.431421430657957,
3.803878334570712
],
[
0.6786752469449995,
2.794915462721556,
3.4844659968005676
],
[
0.46757172673799946,
0.421105843109937,
1.8887242355729135
],
[
3.4102732267379996,
5.805231050269576,
5.399620095798366
],
[
3.2482304259390005,
0.18340920586827936,
2.004257587048724
],
[
0.30552892593899955,
6.042927687511233,
5.284086744322556
],
[
2.941018274742,
3.4354996813231202,
1.1319625376725597
],
[
5.8837197747420005,
2.790837212056393,
6.15638179369872
],
[
4.67542299723,
1.514444375250486,
-0.1443385247840607
],
[
1.7327214972300002,
4.711892518129027,
7.43268285615534
],
[
4.62881060547,
0.8843328553035857,
4.372165340435873
],
[
1.68610910547,
5.3420040380759275,
2.9161789909354052
],
[
0.025307232899999588,
3.899741586430391,
1.0639282624573736
],
[
2.9680087329000004,
2.3265953069491223,
6.224416068913905
]
] |
[
[
5.885403,
0,
3.603769972821115e-16
],
[
-3.812531773445148e-16,
6.226336893379513,
-1.2628334286287202
],
[
0,
0,
8.55117776
]
] |
[
59,
59,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -4.211736
| 5.9474
| 0
| 4
| 4
|
[
"F",
"Pr",
"Zr"
] |
mp-1225462
|
mp-1225462
|
ErMnFe
|
# generated using pymatgen
data_ErMnFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10661247
_cell_length_b 5.10661247
_cell_length_c 5.10661247
_cell_angle_alpha 120.30829277
_cell_angle_beta 119.71285638
_cell_angle_gamma 89.98245902
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMnFe
_chemical_formula_sum 'Er2 Mn2 Fe2'
_cell_volume 94.14550719
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12582600 0.87582600 0.25000000 1
Er Er1 1 0.87417400 0.12417400 0.75000000 1
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1
Mn Mn3 1 0.00000000 0.50000000 0.50000000 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_ErMnFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08279800
_cell_length_b 5.12876000
_cell_length_c 7.22294600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMnFe
_chemical_formula_sum 'Er4 Mn4 Fe4'
_cell_volume 188.29101467
_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 0.25000000 0.12417400 1.0
Er Er1 1 0.00000000 0.75000000 0.87582600 1.0
Er Er2 1 0.50000000 0.75000000 0.62417400 1.0
Er Er3 1 0.50000000 0.25000000 0.37582600 1.0
Mn Mn4 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn7 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe8 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe9 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe10 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe11 1 0.75000000 0.75000000 0.25000000 1.0
|
[
[
4.414146121886836,
1.5647117185833193,
7.626586944864145
],
[
1.472249666441469,
2.6170639221167806,
2.540683495770131
],
[
2.9431978941641526,
2.09088782035005,
5.083635220317138
],
[
2.2043267685416192,
6.445617837356531e-17,
1.264773648051112
],
[
5.886395788328305,
4.1817756407001,
7.613964205808294
],
[
3.6820690197866854,
4.1817756407001,
6.349190557757182
]
] |
[
[
4.4086535370832385,
0,
2.529547296102224
],
[
1.4777422512450664,
4.1817756407001,
2.531110674880088
],
[
0,
0,
5.106612469651964
]
] |
[
68,
68,
25,
25,
26,
26
] |
[
1,
1,
1
] | -0.007694
| 0
| 0.056372
| 74
| 74
|
[
"Er",
"Fe",
"Mn"
] |
mp-570070
|
mp-570070
|
Yb4Ge6Rh7
|
# generated using pymatgen
data_Yb4Ge6Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23007717
_cell_length_b 7.23007717
_cell_length_c 7.23007717
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb4Ge6Rh7
_chemical_formula_sum 'Yb4 Ge6 Rh7'
_cell_volume 290.94232654
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Yb Yb1 1 0.00000000 0.50000000 0.00000000 1
Yb Yb2 1 0.50000000 0.00000000 0.00000000 1
Yb Yb3 1 0.50000000 0.50000000 0.50000000 1
Ge Ge4 1 0.67971100 0.67971100 0.00000000 1
Ge Ge5 1 0.32028900 0.00000000 0.32028900 1
Ge Ge6 1 0.00000000 0.32028900 0.32028900 1
Ge Ge7 1 0.32028900 0.32028900 0.00000000 1
Ge Ge8 1 0.67971100 0.00000000 0.67971100 1
Ge Ge9 1 0.00000000 0.67971100 0.67971100 1
Rh Rh10 1 0.75000000 0.25000000 0.50000000 1
Rh Rh11 1 0.75000000 0.50000000 0.25000000 1
Rh Rh12 1 0.50000000 0.25000000 0.75000000 1
Rh Rh13 1 0.25000000 0.50000000 0.75000000 1
Rh Rh14 1 0.25000000 0.75000000 0.50000000 1
Rh Rh15 1 0.50000000 0.75000000 0.25000000 1
Rh Rh16 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Yb4Ge6Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34857400
_cell_length_b 8.34857400
_cell_length_c 8.34857400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb4Ge6Rh7
_chemical_formula_sum 'Yb8 Ge12 Rh14'
_cell_volume 581.88465333
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.0
Yb Yb1 1 0.75000000 0.25000000 0.75000000 1.0
Yb Yb2 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb3 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb4 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb5 1 0.25000000 0.75000000 0.25000000 1.0
Yb Yb6 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb7 1 0.75000000 0.75000000 0.25000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.32028900 1.0
Ge Ge9 1 0.32028900 0.00000000 0.00000000 1.0
Ge Ge10 1 0.00000000 0.32028900 0.00000000 1.0
Ge Ge11 1 0.00000000 0.00000000 0.67971100 1.0
Ge Ge12 1 0.67971100 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.67971100 0.00000000 1.0
Ge Ge14 1 0.50000000 0.50000000 0.82028900 1.0
Ge Ge15 1 0.82028900 0.50000000 0.50000000 1.0
Ge Ge16 1 0.50000000 0.82028900 0.50000000 1.0
Ge Ge17 1 0.50000000 0.50000000 0.17971100 1.0
Ge Ge18 1 0.17971100 0.50000000 0.50000000 1.0
Ge Ge19 1 0.50000000 0.17971100 0.50000000 1.0
Rh Rh20 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh21 1 0.25000000 0.00000000 0.50000000 1.0
Rh Rh22 1 0.50000000 0.25000000 0.00000000 1.0
Rh Rh23 1 0.25000000 0.50000000 0.00000000 1.0
Rh Rh24 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh25 1 0.00000000 0.25000000 0.50000000 1.0
Rh Rh26 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh27 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh28 1 0.75000000 0.50000000 0.00000000 1.0
Rh Rh29 1 0.00000000 0.75000000 0.50000000 1.0
Rh Rh30 1 0.75000000 0.00000000 0.50000000 1.0
Rh Rh31 1 0.50000000 0.00000000 0.25000000 1.0
Rh Rh32 1 0.50000000 0.75000000 0.00000000 1.0
Rh Rh33 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.7041455321335732,
2.951666644492513,
1.2050128613995335
],
[
-1.7041455321335746,
2.951666644492513,
-1.2050128613995341
],
[
3.4082910642671465,
5.903333288985026,
-1.2050128622009337
],
[
3.408291064267148,
6.950720688519938e-17,
6.025064307799068
],
[
-2.3166529275840877,
4.012560573189301,
3.2762419892283923
],
[
2.3166529275840864,
4.012560573189301,
3.9538351807716072
],
[
1.2250147909010254,
5.903333288985026,
0.8662162653398862
],
[
-1.0916381366830608,
1.890772715795725,
1.5438094579725392
],
[
1.0916381366830605,
1.8907727157957253,
5.68626771202746
],
[
2.1832762733661215,
1.3926386836620333e-16,
1.5438094574591814
],
[
0.852072766066786,
4.42749996673877,
-1.2050128618002343
],
[
4.260363830333934,
1.4758333222462565,
1.205012860998834
],
[
-6.661338147750939e-16,
2.951666644492513,
3.6150385849999997
],
[
-0.8520727660667873,
4.42749996673877,
1.2050128618002325
],
[
2.5562182982003603,
1.4758333222462567,
3.6150385845993007
],
[
3.4082910642671465,
2.9516666444925135,
-1.2050128622009333
],
[
0,
0,
0
]
] |
[
[
6.816582128534296,
0,
-2.4100257244018644
],
[
-3.408291064267149,
5.903333288985026,
-2.4100257227990687
],
[
0,
0,
7.23007717
]
] |
[
70,
70,
70,
70,
32,
32,
32,
32,
32,
32,
45,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.851186
| 0
| 0
| 229
| 229
|
[
"Ge",
"Rh",
"Yb"
] |
mp-561974
|
mp-561974
|
Zr7(NO2)4
|
# generated using pymatgen
data_Zr7(NO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27443600
_cell_length_b 6.29643109
_cell_length_c 6.36884036
_cell_angle_alpha 99.71581874
_cell_angle_beta 99.26143251
_cell_angle_gamma 99.23740174
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr7(NO2)4
_chemical_formula_sum 'Zr7 N4 O8'
_cell_volume 240.17047356
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.40029100 0.70006900 0.87038100 1
Zr Zr1 1 0.99545100 0.00911300 0.01323000 1
Zr Zr2 1 0.13406600 0.59981600 0.31783400 1
Zr Zr3 1 0.31147500 0.12711100 0.59230300 1
Zr Zr4 1 0.70472500 0.86716500 0.38294000 1
Zr Zr5 1 0.85747400 0.38187600 0.70336500 1
Zr Zr6 1 0.61560200 0.29167100 0.14352400 1
N N7 1 0.58028700 0.17799800 0.43510100 1
N N8 1 0.67090500 0.93085000 0.06288800 1
N N9 1 0.07396500 0.92297400 0.32466900 1
N N10 1 0.93801900 0.33806000 0.07069800 1
O O11 1 0.81751600 0.56857800 0.43218500 1
O O12 1 0.57449800 0.43913200 0.82417400 1
O O13 1 0.17214700 0.41141200 0.57329700 1
O O14 1 0.90961000 0.05802200 0.68187600 1
O O15 1 0.42472600 0.58086700 0.18224700 1
O O16 1 0.42657700 0.80758400 0.58022400 1
O O17 1 0.32294000 0.09661500 0.92312200 1
O O18 1 0.06959300 0.69082000 0.88604300 1
|
# generated using pymatgen
data_Zr7(NO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27443600
_cell_length_b 6.29643109
_cell_length_c 6.36884036
_cell_angle_alpha 99.71581874
_cell_angle_beta 99.26143251
_cell_angle_gamma 99.23740174
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr7(NO2)4
_chemical_formula_sum 'Zr7 N4 O8'
_cell_volume 240.17047358
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.40029100 0.70006900 0.87038100 1.0
Zr Zr1 1 0.99545100 0.00911300 0.01323000 1.0
Zr Zr2 1 0.13406600 0.59981600 0.31783400 1.0
Zr Zr3 1 0.31147500 0.12711100 0.59230300 1.0
Zr Zr4 1 0.70472500 0.86716500 0.38294000 1.0
Zr Zr5 1 0.85747400 0.38187600 0.70336500 1.0
Zr Zr6 1 0.61560200 0.29167100 0.14352400 1.0
N N7 1 0.58028700 0.17799800 0.43510100 1.0
N N8 1 0.67090500 0.93085000 0.06288800 1.0
N N9 1 0.07396500 0.92297400 0.32466900 1.0
N N10 1 0.93801900 0.33806000 0.07069800 1.0
O O11 1 0.81751600 0.56857800 0.43218500 1.0
O O12 1 0.57449800 0.43913200 0.82417400 1.0
O O13 1 0.17214700 0.41141200 0.57329700 1.0
O O14 1 0.90961000 0.05802200 0.68187600 1.0
O O15 1 0.42472600 0.58086700 0.18224700 1.0
O O16 1 0.42657700 0.80758400 0.58022400 1.0
O O17 1 0.32294000 0.09661500 0.92312200 1.0
O O18 1 0.06959300 0.69082000 0.88604300 1.0
|
[
[
1.6406251017390499,
4.263084808187633,
4.39521195000832
],
[
6.153562286115549,
0.05549380397791346,
-0.9306346807290867
],
[
0.11202734158432497,
3.652592069221567,
1.251491909391458
],
[
1.7766562135512383,
0.7740450913460505,
3.3226868161557697
],
[
3.3258024677534928,
5.280619392791323,
0.8058037636554471
],
[
4.852788312936288,
2.3254418838878173,
3.2079585783037983
],
[
3.462968942789661,
1.7761366509428287,
-0.01748451262819828
],
[
3.3803832183716302,
1.0839225414748863,
1.9959724927196607
],
[
3.0401133698753378,
5.668430531421128,
-1.2660761178897095
],
[
-0.647093231258807,
5.620469464798716,
1.0123270440852252
],
[
5.404038363459474,
2.0586234360554623,
-0.8561725844954844
],
[
4.381793128930336,
3.46236761529179,
1.3228175635818478
],
[
3.0318625926851572,
2.6741034926400853,
4.202282328819684
],
[
0.5734368392257753,
2.5053019732427666,
3.0402378005435398
],
[
5.563417837562027,
0.35332618176303027,
3.3625771169824095
],
[
1.9346700697410295,
3.537201737653754,
0.11458526115264725
],
[
1.6746707849164004,
4.917799647942418,
2.4064596853425853
],
[
1.8841695697531975,
0.5883390619253933,
5.450447710126759
],
[
-0.3961955560078315,
4.206762829367078,
4.838729035899299
]
] |
[
[
6.1926441661902,
0,
-1.0098046093410773
],
[
-1.1973600090696652,
6.089520901779157,
-1.0625952505982854
],
[
0,
0,
6.36884036
]
] |
[
40,
40,
40,
40,
40,
40,
40,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.01896
| 2.7613
| 0.029631
| 1
| 1
|
[
"N",
"O",
"Zr"
] |
mp-1078304
|
mp-1078304
|
Ca2AlPd2
|
# generated using pymatgen
data_Ca2AlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78790584
_cell_length_b 5.78790584
_cell_length_c 7.80425805
_cell_angle_alpha 78.99328844
_cell_angle_beta 78.99328844
_cell_angle_gamma 59.92957872
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AlPd2
_chemical_formula_sum 'Ca4 Al2 Pd4'
_cell_volume 220.69138883
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78000900 0.52004100 0.35081600 1
Ca Ca1 1 0.47995900 0.21999100 0.14918400 1
Ca Ca2 1 0.21999100 0.47995900 0.64918400 1
Ca Ca3 1 0.52004100 0.78000900 0.85081600 1
Al Al4 1 0.12061400 0.87938600 0.25000000 1
Al Al5 1 0.87938600 0.12061400 0.75000000 1
Pd Pd6 1 0.00441600 0.74082900 0.00344200 1
Pd Pd7 1 0.25917100 0.99558400 0.49655800 1
Pd Pd8 1 0.99558400 0.25917100 0.99655800 1
Pd Pd9 1 0.74082900 0.00441600 0.50344200 1
|
# generated using pymatgen
data_Ca2AlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02850200
_cell_length_b 5.78174400
_cell_length_c 7.80425805
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.73146317
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AlPd2
_chemical_formula_sum 'Ca8 Al4 Pd8'
_cell_volume 441.38277754
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.65002500 0.87001600 0.64918400 1.0
Ca Ca1 1 0.84997500 0.37001600 0.85081600 1.0
Ca Ca2 1 0.84997500 0.62998400 0.35081600 1.0
Ca Ca3 1 0.65002500 0.12998400 0.14918400 1.0
Ca Ca4 1 0.15002500 0.37001600 0.64918400 1.0
Ca Ca5 1 0.34997500 0.87001600 0.85081600 1.0
Ca Ca6 1 0.34997500 0.12998400 0.35081600 1.0
Ca Ca7 1 0.15002500 0.62998400 0.14918400 1.0
Al Al8 1 0.00000000 0.87938600 0.75000000 1.0
Al Al9 1 0.00000000 0.12061400 0.25000000 1.0
Al Al10 1 0.50000000 0.37938600 0.75000000 1.0
Al Al11 1 0.50000000 0.62061400 0.25000000 1.0
Pd Pd12 1 0.87262250 0.86820650 0.99655800 1.0
Pd Pd13 1 0.62737750 0.36820650 0.50344200 1.0
Pd Pd14 1 0.62737750 0.63179350 0.00344200 1.0
Pd Pd15 1 0.87262250 0.13179350 0.49655800 1.0
Pd Pd16 1 0.37262250 0.36820650 0.99655800 1.0
Pd Pd17 1 0.12737750 0.86820650 0.50344200 1.0
Pd Pd18 1 0.12737750 0.13179350 0.00344200 1.0
Pd Pd19 1 0.37262250 0.63179350 0.49655800 1.0
|
[
[
-0.7515342121605487,
3.423433735708987,
1.9643788284780317
],
[
2.139337788087741,
1.4675352416593772,
0.8327001735335146
],
[
3.642406212408836,
1.4675352416593779,
4.7348291985335145
],
[
0.7515342121605463,
3.423433735708987,
5.866507853478031
],
[
2.1935127293723937,
4.890968977368365,
0.8460144895115462
],
[
-2.193512729372397,
4.890968977368365,
4.748143514511545
],
[
5.019747722567133,
1.2459988018294783,
-0.2546547623983236
],
[
2.1288757223188424,
3.6449701755388864,
3.0517337644098697
],
[
-2.128875722318845,
3.6449701755388872,
6.953862789409869
],
[
0.7619962779294451,
1.2459988018294779,
3.647474262601676
]
] |
[
[
5.7817440004965786,
0,
3.540297141848774e-16
],
[
-2.8908720002482906,
4.890968977368366,
-1.1050500229884548
],
[
0,
0,
7.80425805
]
] |
[
20,
20,
20,
20,
13,
13,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.779979
| 0
| 0
| 15
| 15
|
[
"Al",
"Ca",
"Pd"
] |
mp-1224994
|
mp-1224994
|
GaCuTeSe
|
# generated using pymatgen
data_GaCuTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16636762
_cell_length_b 7.16636762
_cell_length_c 7.16636762
_cell_angle_alpha 131.51594630
_cell_angle_beta 131.39337116
_cell_angle_gamma 71.09175582
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuTeSe
_chemical_formula_sum 'Ga2 Cu2 Te2 Se2'
_cell_volume 202.41658729
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.13372600 0.88372600 0.25000000 1
Ga Ga1 1 0.36627400 0.61627400 0.75000000 1
Cu Cu2 1 0.63422600 0.38422600 0.25000000 1
Cu Cu3 1 0.86577400 0.11577400 0.75000000 1
Te Te4 1 0.25000000 0.48652300 0.23652300 1
Te Te5 1 0.75000000 0.01347700 0.26347700 1
Se Se6 1 0.50590400 0.25000000 0.75590400 1
Se Se7 1 0.99409600 0.75000000 0.74409600 1
|
# generated using pymatgen
data_GaCuTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88490600
_cell_length_b 5.89888200
_cell_length_c 11.66183399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuTeSe
_chemical_formula_sum 'Ga4 Cu4 Te4 Se4'
_cell_volume 404.83317382
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.25000000 0.11627400 1.0
Ga Ga1 1 0.00000000 0.75000000 0.38372600 1.0
Ga Ga2 1 0.50000000 0.75000000 0.61627400 1.0
Ga Ga3 1 0.50000000 0.25000000 0.88372600 1.0
Cu Cu4 1 0.50000000 0.75000000 0.11577400 1.0
Cu Cu5 1 0.50000000 0.25000000 0.38422600 1.0
Cu Cu6 1 0.00000000 0.25000000 0.61577400 1.0
Cu Cu7 1 0.00000000 0.75000000 0.88422600 1.0
Te Te8 1 0.26347700 0.50000000 0.25000000 1.0
Te Te9 1 0.73652300 0.00000000 0.25000000 1.0
Te Te10 1 0.76347700 0.00000000 0.75000000 1.0
Te Te11 1 0.23652300 0.50000000 0.75000000 1.0
Se Se12 1 0.75000000 0.50590400 0.00000000 1.0
Se Se13 1 0.25000000 0.99409600 0.00000000 1.0
Se Se14 1 0.25000000 0.00590400 0.50000000 1.0
Se Se15 1 0.75000000 0.49409600 0.50000000 1.0
|
[
[
-0.32311504078319986,
4.559886543443351,
-0.7175554222840254
],
[
1.3662531804822686,
3.3358021360795562,
3.0340970088788217
],
[
2.9043493536067797,
1.9253584207092083,
-0.7165545022428933
],
[
4.597990313775789,
0.7065378057984276,
3.0445865833738175
],
[
4.473729550962848,
3.947844339761454,
-0.6213861563730286
],
[
2.4819944603840494,
1.315948113253818,
1.7355254173356347
],
[
0.8013313355338388,
2.6008187958650337,
-1.803632960197896
],
[
4.0180232240426506,
0.031077430642602273,
-1.826555005770928
]
] |
[
[
5.365970215612158,
0,
-2.416295145800507
],
[
-1.0932313120713404,
5.263792453015272,
-2.4277856403366345
],
[
0,
0,
7.166367620000001
]
] |
[
31,
31,
29,
29,
52,
52,
34,
34
] |
[
1,
1,
1
] | -0.583755
| 0.3874
| 0.020911
| 24
| 24
|
[
"Cu",
"Ga",
"Se",
"Te"
] |
mp-752499
|
mp-752499
|
Li2VF4
|
# generated using pymatgen
data_Li2VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13141500
_cell_length_b 5.03246100
_cell_length_c 10.02302400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VF4
_chemical_formula_sum 'Li4 V2 F8'
_cell_volume 157.95006748
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97617300 0.29152300 1
Li Li1 1 0.50000000 0.52382700 0.79152300 1
Li Li2 1 0.50000000 0.47617300 0.20847700 1
Li Li3 1 0.50000000 0.02382700 0.70847700 1
V V4 1 0.00000000 0.50000000 0.50000000 1
V V5 1 0.00000000 0.00000000 0.00000000 1
F F6 1 0.00000000 0.74508600 0.83280000 1
F F7 1 0.00000000 0.24508600 0.66720000 1
F F8 1 0.50000000 0.79469500 0.09994400 1
F F9 1 0.50000000 0.29469500 0.40005600 1
F F10 1 0.50000000 0.70530500 0.59994400 1
F F11 1 0.50000000 0.20530500 0.90005600 1
F F12 1 0.00000000 0.75491400 0.33280000 1
F F13 1 0.00000000 0.25491400 0.16720000 1
|
# generated using pymatgen
data_Li2VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13141500
_cell_length_b 5.03246100
_cell_length_c 10.02302400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VF4
_chemical_formula_sum 'Li4 V2 F8'
_cell_volume 157.95006748
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97617300 0.29152300 1.0
Li Li1 1 0.50000000 0.52382700 0.79152300 1.0
Li Li2 1 0.50000000 0.47617300 0.20847700 1.0
Li Li3 1 0.50000000 0.02382700 0.70847700 1.0
V V4 1 0.00000000 0.50000000 0.50000000 1.0
V V5 1 0.00000000 0.00000000 0.00000000 1.0
F F6 1 0.00000000 0.74508600 0.83280000 1.0
F F7 1 0.00000000 0.24508600 0.66720000 1.0
F F8 1 0.50000000 0.79469500 0.09994400 1.0
F F9 1 0.50000000 0.29469500 0.40005600 1.0
F F10 1 0.50000000 0.70530500 0.59994400 1.0
F F11 1 0.50000000 0.20530500 0.90005600 1.0
F F12 1 0.00000000 0.75491400 0.33280000 1.0
F F13 1 0.00000000 0.25491400 0.16720000 1.0
|
[
[
1.5657074999999998,
4.9125525517529995,
2.921942025552
],
[
1.5657074999999998,
2.636138948247,
7.933454025552
],
[
1.5657074999999998,
2.3963220517529997,
2.089569974448
],
[
1.5657075,
0.11990844824699999,
7.101081974448
],
[
-1.540746813870972e-16,
2.5162305,
5.011512
],
[
0,
0,
0
],
[
-2.2959777611197343e-16,
3.7496162366459997,
8.347174387199999
],
[
-7.552309472487621e-17,
1.233385736646,
6.6873616128
],
[
1.5657074999999998,
3.999271594395,
1.0017411106560004
],
[
1.5657075,
1.4830410943949999,
4.009770889344
],
[
1.5657074999999998,
3.5494199056049993,
6.0132531106560005
],
[
1.5657075,
1.033189405605,
9.021282889343999
],
[
-2.326262680493182e-16,
3.7990752633539997,
3.3356623871999997
],
[
-7.855158666222098e-17,
1.2828447633539999,
1.6758496127999998
]
] |
[
[
3.131415,
0,
1.9174386782760045e-16
],
[
-3.081493627741944e-16,
5.032461,
3.081493627741944e-16
],
[
0,
0,
10.023024
]
] |
[
3,
3,
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.061593
| 2.7389
| 0.033212
| 55
| 55
|
[
"F",
"Li",
"V"
] |
mp-23188
|
mp-23188
|
In2Bi
|
# generated using pymatgen
data_In2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58076899
_cell_length_b 5.58076899
_cell_length_c 6.68223800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001170
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Bi
_chemical_formula_sum 'In4 Bi2'
_cell_volume 180.23561435
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 0.33333300 0.66666700 0.75000000 1
In In3 1 0.66666700 0.33333300 0.25000000 1
Bi Bi4 1 0.33333300 0.66666700 0.25000000 1
Bi Bi5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_In2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58076899
_cell_length_b 5.58076899
_cell_length_c 6.68223800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Bi
_chemical_formula_sum 'In4 Bi2'
_cell_volume 180.23563581
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
In In1 1 0.00000000 0.00000000 0.00000000 1.0
In In2 1 0.33333333 0.66666667 0.75000000 1.0
In In3 1 0.66666667 0.33333333 0.25000000 1.0
Bi Bi4 1 0.33333333 0.66666667 0.25000000 1.0
Bi Bi5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
3.341119
],
[
0,
0,
0
],
[
2.7903840015332175,
1.6110293342985236,
1.670559500000001
],
[
-6.643544976246634e-16,
3.2220586685970476,
5.0116785
],
[
2.7903840015332175,
1.6110293342985236,
5.011678500000001
],
[
-6.643544976246634e-16,
3.2220586685970476,
1.6705595000000006
]
] |
[
[
5.580768003066434,
0,
1.5809029100061062e-15
],
[
-2.7903840015332166,
4.83308800289557,
3.4172354401921536e-16
],
[
0,
0,
6.682238
]
] |
[
49,
49,
49,
49,
83,
83
] |
[
1,
1,
1
] | 0.028202
| 0
| 0.028978
| 194
| 194
|
[
"In",
"Bi"
] |
mp-1207570
|
mp-1207570
|
YbAl2Cu3
|
# generated using pymatgen
data_YbAl2Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28235061
_cell_length_b 5.28235061
_cell_length_c 3.99895900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000768
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAl2Cu3
_chemical_formula_sum 'Yb1 Al2 Cu3'
_cell_volume 96.63445405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.33333300 0.66666700 0.00000000 1
Al Al2 1 0.66666700 0.33333300 0.00000000 1
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1
Cu Cu4 1 0.00000000 0.50000000 0.50000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_YbAl2Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28235061
_cell_length_b 5.28235061
_cell_length_c 3.99895900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAl2Cu3
_chemical_formula_sum 'Yb1 Al2 Cu3'
_cell_volume 96.63446140
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.33333333 0.66666667 0.00000000 1.0
Al Al2 1 0.66666667 0.33333333 0.00000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.1676239835880761e-15,
3.0497663106197663,
4.0879461502116673e-7
],
[
5.838119917940382e-16,
1.5248831553098834,
2.6411755093973075
],
[
1.999479500000001,
2.2873247329648247,
1.320587959095962
],
[
1.9994795,
7.915929300964116e-18,
2.641175305
],
[
1.999479500000001,
2.2873247329648247,
-1.3205873459040383
]
] |
[
[
3.998959,
0,
2.4486561696357505e-16
],
[
1.7514359753821142e-15,
4.5746494659296495,
-2.641174691808078
],
[
0,
0,
5.28235061
]
] |
[
70,
13,
13,
29,
29,
29
] |
[
1,
1,
1
] | -0.302519
| 0
| 0.00987
| 191
| 191
|
[
"Al",
"Cu",
"Yb"
] |
mp-2998
|
mp-2998
|
BaTiO3
|
# generated using pymatgen
data_BaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03558300
_cell_length_b 4.03558300
_cell_length_c 4.03558300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTiO3
_chemical_formula_sum 'Ba1 Ti1 O3'
_cell_volume 65.72322285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.00000000 0.50000000 0.50000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_BaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03558300
_cell_length_b 4.03558300
_cell_length_c 4.03558300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTiO3
_chemical_formula_sum 'Ba1 Ti1 O3'
_cell_volume 65.72322285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.00000000 0.50000000 0.50000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.0177915,
2.0177915,
2.0177915000000004
],
[
-1.2355409509108682e-16,
2.0177915,
2.0177915
],
[
2.0177915,
0,
2.0177915
],
[
2.0177915,
2.0177915,
2.4710819018217364e-16
]
] |
[
[
4.035583,
0,
2.4710819018217364e-16
],
[
-2.4710819018217364e-16,
4.035583,
2.4710819018217364e-16
],
[
0,
0,
4.035583
]
] |
[
56,
22,
8,
8,
8
] |
[
1,
1,
1
] | -3.477499
| 1.7252
| 0.014739
| 221
| 221
|
[
"Ba",
"Ti",
"O"
] |
mp-11477
|
mp-11477
|
HoSn3
|
# generated using pymatgen
data_HoSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71092700
_cell_length_b 4.71092700
_cell_length_c 4.71092700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSn3
_chemical_formula_sum 'Ho1 Sn3'
_cell_volume 104.54881713
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.50000000 0.00000000 0.50000000 1
Sn Sn2 1 0.00000000 0.50000000 0.50000000 1
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_HoSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71092700
_cell_length_b 4.71092700
_cell_length_c 4.71092700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSn3
_chemical_formula_sum 'Ho1 Sn3'
_cell_volume 104.54881713
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn2 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.3554635,
0,
2.3554635
],
[
-1.4423054178917108e-16,
2.3554635,
2.3554635
],
[
2.3554635,
2.3554635,
2.8846108357834215e-16
]
] |
[
[
4.710927,
0,
2.8846108357834215e-16
],
[
-2.8846108357834215e-16,
4.710927,
2.8846108357834215e-16
],
[
0,
0,
4.710927
]
] |
[
67,
50,
50,
50
] |
[
1,
1,
1
] | -0.407619
| 0
| 0.027416
| 221
| 221
|
[
"Ho",
"Sn"
] |
mp-1079348
|
mp-1079348
|
B3Os2
|
# generated using pymatgen
data_B3Os2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94198770
_cell_length_b 2.94198770
_cell_length_c 12.92562300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999327
_symmetry_Int_Tables_number 1
_chemical_formula_structural B3Os2
_chemical_formula_sum 'B6 Os4'
_cell_volume 96.88663030
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.33333300 0.66666700 0.53067900 1
B B1 1 0.66666700 0.33333300 0.46932100 1
B B2 1 0.66666700 0.33333300 0.03067900 1
B B3 1 0.33333300 0.66666700 0.96932100 1
B B4 1 0.33333300 0.66666700 0.75000000 1
B B5 1 0.66666700 0.33333300 0.25000000 1
Os Os6 1 0.33333300 0.66666700 0.36005500 1
Os Os7 1 0.66666700 0.33333300 0.63994500 1
Os Os8 1 0.66666700 0.33333300 0.86005500 1
Os Os9 1 0.33333300 0.66666700 0.13994500 1
|
# generated using pymatgen
data_B3Os2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94198770
_cell_length_b 2.94198770
_cell_length_c 12.92562300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B3Os2
_chemical_formula_sum 'B6 Os4'
_cell_volume 96.88662368
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.33333333 0.66666667 0.53067900 1.0
B B1 1 0.66666667 0.33333333 0.46932100 1.0
B B2 1 0.66666667 0.33333333 0.03067900 1.0
B B3 1 0.33333333 0.66666667 0.96932100 1.0
B B4 1 0.33333333 0.66666667 0.75000000 1.0
B B5 1 0.66666667 0.33333333 0.25000000 1.0
Os Os6 1 0.33333333 0.66666667 0.36005500 1.0
Os Os7 1 0.66666667 0.33333333 0.63994500 1.0
Os Os8 1 0.66666667 0.33333333 0.86005500 1.0
Os Os9 1 0.33333333 0.66666667 0.13994500 1.0
|
[
[
1.4709939996352497,
0.8492786664764643,
6.066266311983
],
[
1.2845258189102721e-16,
1.6985573329529289,
6.859356688017001
],
[
1.2845258189102721e-16,
1.6985573329529289,
12.529077811983
],
[
1.4709939996352497,
0.8492786664764643,
0.3965451880170022
],
[
1.4709939996352497,
0.8492786664764643,
3.231405750000002
],
[
1.2845258189102721e-16,
1.6985573329529289,
9.69421725
],
[
1.4709939996352497,
0.8492786664764643,
8.271687810735001
],
[
1.2845258189102721e-16,
1.6985573329529289,
4.653935189265002
],
[
1.2845258189102721e-16,
1.6985573329529289,
1.8088763107350017
],
[
1.4709939996352497,
0.8492786664764643,
11.116746689265002
]
] |
[
[
2.9419879992704994,
0,
8.333973723140285e-16
],
[
-1.4709939996352497,
2.5478359994293935,
1.8014479099679414e-16
],
[
0,
0,
12.925623
]
] |
[
5,
5,
5,
5,
5,
5,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.253578
| 0
| 0
| 194
| 194
|
[
"B",
"Os"
] |
mp-1101793
|
mp-1101793
|
YSeO3F
|
# generated using pymatgen
data_YSeO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10902500
_cell_length_b 4.43927500
_cell_length_c 6.63369620
_cell_angle_alpha 83.88231939
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSeO3F
_chemical_formula_sum 'Y2 Se2 O6 F2'
_cell_volume 208.16002842
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.54003400 0.36433000 1
Y Y1 1 0.75000000 0.45996600 0.63567000 1
Se Se2 1 0.75000000 0.68014000 0.14804600 1
Se Se3 1 0.25000000 0.31986000 0.85195400 1
O O4 1 0.25000000 0.58942400 0.01566500 1
O O5 1 0.75000000 0.41057600 0.98433500 1
O O6 1 0.57391400 0.56135800 0.32290300 1
O O7 1 0.07391400 0.43864200 0.67709700 1
O O8 1 0.42608600 0.43864200 0.67709700 1
O O9 1 0.92608600 0.56135800 0.32290300 1
F F10 1 0.25000000 0.04039900 0.35095500 1
F F11 1 0.75000000 0.95960100 0.64904500 1
|
# generated using pymatgen
data_YSeO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43927500
_cell_length_b 7.10902500
_cell_length_c 6.63369620
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.11768061
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSeO3F
_chemical_formula_sum 'Y2 Se2 O6 F2'
_cell_volume 208.16002838
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45996600 0.75000000 0.36433000 1.0
Y Y1 1 0.54003400 0.25000000 0.63567000 1.0
Se Se2 1 0.31986000 0.25000000 0.14804600 1.0
Se Se3 1 0.68014000 0.75000000 0.85195400 1.0
O O4 1 0.41057600 0.75000000 0.01566500 1.0
O O5 1 0.58942400 0.25000000 0.98433500 1.0
O O6 1 0.43864200 0.42608600 0.32290300 1.0
O O7 1 0.56135800 0.92608600 0.67709700 1.0
O O8 1 0.56135800 0.57391400 0.67709700 1.0
O O9 1 0.43864200 0.07391400 0.32290300 1.0
F F10 1 0.95960100 0.75000000 0.35095500 1.0
F F11 1 0.04039900 0.25000000 0.64904500 1.0
|
[
[
1.78434919208233,
2.4030908044735457,
5.33176875
],
[
1.9479668076495897,
4.1928271942461475,
1.7772562500000004
],
[
1.315284049346312,
0.9764992760384559,
1.7772562500000002
],
[
2.4170319503856077,
5.619418722681238,
5.33176875
],
[
1.8115852596608009,
0.10332505544994397,
5.33176875
],
[
1.9207307400711187,
6.49259294326975,
1.7772562500000006
],
[
1.7189732824864359,
2.1298417095405853,
3.0290560261500006
],
[
2.0133427172454836,
4.466076289179108,
6.5835685261500005
],
[
2.0133427172454836,
4.466076289179108,
4.079968973850001
],
[
1.7189732824864359,
2.129841709540585,
0.5254564738500013
],
[
4.011821933335916,
2.31487040124067,
5.33176875
],
[
-0.2795059336039963,
4.281047597479024,
1.7772562500000002
]
] |
[
[
4.439275,
0,
2.7182719596424335e-16
],
[
-0.7069590002680809,
6.595917998719693,
4.0619674089229804e-16
],
[
0,
0,
7.109025
]
] |
[
39,
39,
34,
34,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.821517
| 4.0023
| 0
| 11
| 11
|
[
"F",
"O",
"Se",
"Y"
] |
mp-28431
|
mp-28431
|
Sb(IF3)2
|
# generated using pymatgen
data_Sb(IF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20499900
_cell_length_b 8.26401577
_cell_length_c 8.34727244
_cell_angle_alpha 77.93623026
_cell_angle_beta 81.16379306
_cell_angle_gamma 82.54993766
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb(IF3)2
_chemical_formula_sum 'Sb2 I4 F12'
_cell_volume 411.49909939
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.56284100 0.69940000 0.68598300 1
Sb Sb1 1 0.43715900 0.30060000 0.31401700 1
I I2 1 0.10624600 0.91549700 0.23249600 1
I I3 1 0.89375400 0.08450300 0.76750400 1
I I4 1 0.89943100 0.75899900 0.06877600 1
I I5 1 0.10056900 0.24100100 0.93122400 1
F F6 1 0.73207000 0.53233100 0.58096800 1
F F7 1 0.26793000 0.46766900 0.41903200 1
F F8 1 0.43066400 0.79843300 0.49162500 1
F F9 1 0.56933600 0.20156700 0.50837500 1
F F10 1 0.41146700 0.86680500 0.80312900 1
F F11 1 0.58853300 0.13319500 0.19687100 1
F F12 1 0.20184800 0.15723100 0.38758900 1
F F13 1 0.79815200 0.84276900 0.61241100 1
F F14 1 0.66933400 0.43886300 0.22978100 1
F F15 1 0.33066600 0.56113700 0.77021900 1
F F16 1 0.29127500 0.39090900 0.11839500 1
F F17 1 0.70872500 0.60909100 0.88160500 1
|
# generated using pymatgen
data_Sb(IF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20499900
_cell_length_b 8.26401577
_cell_length_c 8.34727244
_cell_angle_alpha 77.93623026
_cell_angle_beta 81.16379306
_cell_angle_gamma 82.54993766
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb(IF3)2
_chemical_formula_sum 'Sb2 I4 F12'
_cell_volume 411.49909944
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.56284100 0.69940000 0.68598300 1.0
Sb Sb1 1 0.43715900 0.30060000 0.31401700 1.0
I I2 1 0.10624600 0.91549700 0.23249600 1.0
I I3 1 0.89375400 0.08450300 0.76750400 1.0
I I4 1 0.89943100 0.75899900 0.06877600 1.0
I I5 1 0.10056900 0.24100100 0.93122400 1.0
F F6 1 0.73207000 0.53233100 0.58096800 1.0
F F7 1 0.26793000 0.46766900 0.41903200 1.0
F F8 1 0.43066400 0.79843300 0.49162500 1.0
F F9 1 0.56933600 0.20156700 0.50837500 1.0
F F10 1 0.41146700 0.86680500 0.80312900 1.0
F F11 1 0.58853300 0.13319500 0.19687100 1.0
F F12 1 0.20184800 0.15723100 0.38758900 1.0
F F13 1 0.79815200 0.84276900 0.61241100 1.0
F F14 1 0.66933400 0.43886300 0.22978100 1.0
F F15 1 0.33066600 0.56113700 0.77021900 1.0
F F16 1 0.29127500 0.39090900 0.11839500 1.0
F F17 1 0.70872500 0.60909100 0.88160500 1.0
|
[
[
4.021618224917992,
5.6233286398741305,
7.470550410536298
],
[
2.925636471600461,
2.416889604155224,
3.557054984617001
],
[
1.3983856536776977,
7.360795681754142,
3.6232052336480405
],
[
5.548869042840756,
0.6794225622752125,
7.404400161505258
],
[
6.133997815212379,
6.102517607000036,
2.7423150471585407
],
[
0.8132568813060724,
1.9377006370293184,
8.285290347994758
],
[
4.922909759681434,
4.28005741806239,
6.466704072731526
],
[
2.0243449368370183,
3.760160825966964,
4.560901322421773
],
[
3.291995105695282,
6.419575573235089,
5.89325443331095
],
[
3.6552595908231704,
1.620642670794265,
5.134350961842349
],
[
3.230076176283166,
6.969301375015865,
8.593256367522317
],
[
3.717178520235287,
1.0709168690134898,
2.4343490276309816
],
[
1.365886470001552,
1.2641715547269794,
3.6992691798167523
],
[
5.5813682265169,
6.776046689302375,
7.328336215336547
],
[
4.461992560103309,
3.5285542992294547,
3.3140174049765094
],
[
2.4852621364151437,
4.5116639447999,
7.713587990176789
],
[
2.1048529603534045,
3.142993673555271,
1.9410752752047191
],
[
4.842401736165049,
4.8972245704740835,
9.086530119948579
]
] |
[
[
6.131355017443112,
0,
0.9531517403205925
],
[
0.8158996790753404,
8.040218244029354,
1.727181214832707
],
[
0,
0,
8.34727244
]
] |
[
51,
51,
53,
53,
53,
53,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.056491
| 0.5843
| 0
| 2
| 2
|
[
"F",
"I",
"Sb"
] |
mp-1208860
|
mp-1208860
|
SmAl3(BO3)4
|
# generated using pymatgen
data_SmAl3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95222237
_cell_length_b 5.95222237
_cell_length_c 5.95222244
_cell_angle_alpha 104.15025795
_cell_angle_beta 104.15025795
_cell_angle_gamma 104.15024723
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAl3(BO3)4
_chemical_formula_sum 'Sm1 Al3 B4 O12'
_cell_volume 187.61174819
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.05568100 0.94431900 0.50000000 1
Al Al2 1 0.94431900 0.50000000 0.05568100 1
Al Al3 1 0.50000000 0.05568100 0.94431900 1
B B4 1 0.44253100 0.55746900 0.00000000 1
B B5 1 0.55746900 0.00000000 0.44253100 1
B B6 1 0.00000000 0.44253100 0.55746900 1
B B7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.27596300 0.52683600 0.12357000 1
O O9 1 0.52683600 0.12357000 0.27596300 1
O O10 1 0.72403700 0.87643000 0.47316400 1
O O11 1 0.12357000 0.27596300 0.52683600 1
O O12 1 0.47316400 0.72403700 0.87643000 1
O O13 1 0.87643000 0.47316400 0.72403700 1
O O14 1 0.85134300 0.14865700 0.00000000 1
O O15 1 0.14865700 0.00000000 0.85134300 1
O O16 1 0.00000000 0.85134300 0.14865700 1
O O17 1 0.59100500 0.40899500 0.00000000 1
O O18 1 0.40899500 0.00000000 0.59100500 1
O O19 1 0.00000000 0.59100500 0.40899500 1
|
# generated using pymatgen
data_SmAl3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.39043237
_cell_length_b 9.39043237
_cell_length_c 7.37020323
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAl3(BO3)4
_chemical_formula_sum 'Sm3 Al9 B12 O36'
_cell_volume 562.83522986
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm1 1 0.66666667 0.33333333 0.83333333 1.0
Sm Sm2 1 0.33333333 0.66666667 0.16666667 1.0
Al Al3 1 0.55568100 0.00000000 0.50000000 1.0
Al Al4 1 0.44431900 0.44431900 0.50000000 1.0
Al Al5 1 0.00000000 0.55568100 0.50000000 1.0
Al Al6 1 0.22234767 0.33333333 0.83333333 1.0
Al Al7 1 0.11098567 0.77765233 0.83333333 1.0
Al Al8 1 0.66666667 0.88901433 0.83333333 1.0
Al Al9 1 0.88901433 0.66666667 0.16666667 1.0
Al Al10 1 0.77765233 0.11098567 0.16666667 1.0
Al Al11 1 0.33333333 0.22234767 0.16666667 1.0
B B12 1 0.10919767 0.33333333 0.33333333 1.0
B B13 1 0.22413567 0.89080233 0.33333333 1.0
B B14 1 0.66666667 0.77586433 0.33333333 1.0
B B15 1 0.00000000 0.00000000 0.00000000 1.0
B B16 1 0.77586433 0.66666667 0.66666667 1.0
B B17 1 0.89080233 0.22413567 0.66666667 1.0
B B18 1 0.33333333 0.10919767 0.66666667 1.0
B B19 1 0.66666667 0.33333333 0.33333333 1.0
B B20 1 0.44253100 0.00000000 0.00000000 1.0
B B21 1 0.55746900 0.55746900 0.00000000 1.0
B B22 1 0.00000000 0.44253100 0.00000000 1.0
B B23 1 0.33333333 0.66666667 0.66666667 1.0
O O24 1 0.96717333 0.18521967 0.30878967 1.0
O O25 1 0.21804633 0.03282667 0.30878967 1.0
O O26 1 0.03282667 0.21804633 0.69121033 1.0
O O27 1 0.81478033 0.78195367 0.30878967 1.0
O O28 1 0.78195367 0.81478033 0.69121033 1.0
O O29 1 0.18521967 0.96717333 0.69121033 1.0
O O30 1 0.51800967 0.33333333 0.33333333 1.0
O O31 1 0.81532367 0.48199033 0.33333333 1.0
O O32 1 0.66666667 0.18467633 0.33333333 1.0
O O33 1 0.25767167 0.33333333 0.33333333 1.0
O O34 1 0.07566167 0.74232833 0.33333333 1.0
O O35 1 0.66666667 0.92433833 0.33333333 1.0
O O36 1 0.63384000 0.51855300 0.64212300 1.0
O O37 1 0.88471300 0.36616000 0.64212300 1.0
O O38 1 0.69949333 0.55137967 0.02454367 1.0
O O39 1 0.48144700 0.11528700 0.64212300 1.0
O O40 1 0.44862033 0.14811367 0.02454367 1.0
O O41 1 0.85188633 0.30050667 0.02454367 1.0
O O42 1 0.18467633 0.66666667 0.66666667 1.0
O O43 1 0.48199033 0.81532367 0.66666667 1.0
O O44 1 0.33333333 0.51800967 0.66666667 1.0
O O45 1 0.92433833 0.66666667 0.66666667 1.0
O O46 1 0.74232833 0.07566167 0.66666667 1.0
O O47 1 0.33333333 0.25767167 0.66666667 1.0
O O48 1 0.30050667 0.85188633 0.97545633 1.0
O O49 1 0.55137967 0.69949333 0.97545633 1.0
O O50 1 0.36616000 0.88471300 0.35787700 1.0
O O51 1 0.14811367 0.44862033 0.97545633 1.0
O O52 1 0.11528700 0.48144700 0.35787700 1.0
O O53 1 0.51855300 0.63384000 0.35787700 1.0
O O54 1 0.85134300 0.00000000 0.00000000 1.0
O O55 1 0.14865700 0.14865700 0.00000000 1.0
O O56 1 0.00000000 0.85134300 0.00000000 1.0
O O57 1 0.59100500 0.00000000 0.00000000 1.0
O O58 1 0.40899500 0.40899500 0.00000000 1.0
O O59 1 0.00000000 0.59100500 0.00000000 1.0
|
[
[
1.9520588221255737,
2.730569098726808,
1.5209972653661552
],
[
-1.4421481603415451,
5.157056561481202,
1.5209972653661552
],
[
2.78182548957112,
0.3040816359724141,
4.812217564893471
],
[
4.516499137147146,
2.730569098726808,
-1.7702230341611602
],
[
1.5130461283731058,
3.0444152497962698,
-1.455113954633845
],
[
-0.8264275736831984,
2.4167229476573464,
2.67424645794629
],
[
1.3499969853398444,
5.461138197453616,
0.36774807278602023
],
[
0,
0,
0
],
[
1.378782065632116,
3.954066117069724,
3.4746424314876063
],
[
4.1747859305119785,
2.584013994059943,
2.3458162163001712
],
[
0.19783756913150324,
1.5070720803838915,
2.554479017763116
],
[
2.542131378622057,
4.786305350394273,
0.48751551296919426
],
[
0.6088861620681449,
2.8771242033936733,
-0.4326479007552963
],
[
2.8099298267876436,
0.6748328470593425,
0.6961783144321395
],
[
4.63601081121662,
0.8118364210188618,
-1.4551139546338445
],
[
-1.5898848439141555,
4.649301776434754,
-0.3539615482167612
],
[
0.8579916769486837,
1.5245626466481613e-16,
4.851070033582916
],
[
2.6472571063299855,
2.233578217067542,
4.497108485366155
],
[
-1.1037030811053659,
3.2275599803860744,
1.5744495940894243
],
[
2.360563619026528,
6.361099995609643e-17,
2.9226588912767304
]
] |
[
[
5.771619748472543,
0,
-1.4551139546338447
],
[
-1.8675021042213955,
5.461138197453616,
-1.455113954633845
],
[
0,
0,
5.95222244
]
] |
[
62,
13,
13,
13,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.242091
| 5.4077
| 0.004975
| 155
| 155
|
[
"Al",
"B",
"O",
"Sm"
] |
mp-569673
|
mp-569673
|
PrI2
|
# generated using pymatgen
data_PrI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92303845
_cell_length_b 8.92303845
_cell_length_c 8.92303845
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrI2
_chemical_formula_sum 'Pr4 I8'
_cell_volume 502.36953644
_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 0.86122100 0.86122100 0.86122100 1
Pr Pr1 1 0.86122100 0.86122100 0.41633700 1
Pr Pr2 1 0.41633700 0.86122100 0.86122100 1
Pr Pr3 1 0.86122100 0.41633700 0.86122100 1
I I4 1 0.12369900 0.12369900 0.12369900 1
I I5 1 0.61222100 0.61222100 0.16333600 1
I I6 1 0.12369900 0.12369900 0.62890200 1
I I7 1 0.12369900 0.62890200 0.12369900 1
I I8 1 0.61222100 0.16333600 0.61222100 1
I I9 1 0.61222100 0.61222100 0.61222100 1
I I10 1 0.62890200 0.12369900 0.12369900 1
I I11 1 0.16333600 0.61222100 0.61222100 1
|
# generated using pymatgen
data_PrI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.61908199
_cell_length_b 12.61908199
_cell_length_c 12.61908199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrI2
_chemical_formula_sum 'Pr16 I32'
_cell_volume 2009.47814267
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.86122100 0.63877900 0.36122100 1.0
Pr Pr1 1 0.86122100 0.86122100 0.13877900 1.0
Pr Pr2 1 0.63877900 0.86122100 0.36122100 1.0
Pr Pr3 1 0.63877900 0.63877900 0.13877900 1.0
Pr Pr4 1 0.86122100 0.13877900 0.86122100 1.0
Pr Pr5 1 0.86122100 0.36122100 0.63877900 1.0
Pr Pr6 1 0.63877900 0.36122100 0.86122100 1.0
Pr Pr7 1 0.63877900 0.13877900 0.63877900 1.0
Pr Pr8 1 0.36122100 0.63877900 0.86122100 1.0
Pr Pr9 1 0.36122100 0.86122100 0.63877900 1.0
Pr Pr10 1 0.13877900 0.86122100 0.86122100 1.0
Pr Pr11 1 0.13877900 0.63877900 0.63877900 1.0
Pr Pr12 1 0.36122100 0.13877900 0.36122100 1.0
Pr Pr13 1 0.36122100 0.36122100 0.13877900 1.0
Pr Pr14 1 0.13877900 0.36122100 0.36122100 1.0
Pr Pr15 1 0.13877900 0.13877900 0.13877900 1.0
I I16 1 0.62369900 0.37630100 0.12369900 1.0
I I17 1 0.61222133 0.11222133 0.88777867 1.0
I I18 1 0.62369900 0.12369900 0.37630100 1.0
I I19 1 0.87630100 0.37630100 0.37630100 1.0
I I20 1 0.88777867 0.88777867 0.38777867 1.0
I I21 1 0.61222133 0.88777867 0.11222133 1.0
I I22 1 0.87630100 0.12369900 0.12369900 1.0
I I23 1 0.88777867 0.11222133 0.61222133 1.0
I I24 1 0.62369900 0.87630100 0.62369900 1.0
I I25 1 0.61222133 0.61222133 0.38777867 1.0
I I26 1 0.62369900 0.62369900 0.87630100 1.0
I I27 1 0.87630100 0.87630100 0.87630100 1.0
I I28 1 0.88777867 0.38777867 0.88777867 1.0
I I29 1 0.61222133 0.38777867 0.61222133 1.0
I I30 1 0.87630100 0.62369900 0.62369900 1.0
I I31 1 0.88777867 0.61222133 0.11222133 1.0
I I32 1 0.12369900 0.37630100 0.62369900 1.0
I I33 1 0.11222133 0.11222133 0.38777867 1.0
I I34 1 0.12369900 0.12369900 0.87630100 1.0
I I35 1 0.37630100 0.37630100 0.87630100 1.0
I I36 1 0.38777867 0.88777867 0.88777867 1.0
I I37 1 0.11222133 0.88777867 0.61222133 1.0
I I38 1 0.37630100 0.12369900 0.62369900 1.0
I I39 1 0.38777867 0.11222133 0.11222133 1.0
I I40 1 0.12369900 0.87630100 0.12369900 1.0
I I41 1 0.11222133 0.61222133 0.88777867 1.0
I I42 1 0.12369900 0.62369900 0.37630100 1.0
I I43 1 0.37630100 0.87630100 0.37630100 1.0
I I44 1 0.38777867 0.38777867 0.38777867 1.0
I I45 1 0.11222133 0.38777867 0.11222133 1.0
I I46 1 0.37630100 0.62369900 0.12369900 1.0
I I47 1 0.38777867 0.61222133 0.61222133 1.0
|
[
[
4.867776525923026,
1.011092499326431,
4.461519224999999
],
[
2.575859325548439,
4.252352887932343,
4.461519224999998
],
[
1.4299007253611478,
1.011092499326431,
6.446377743894898
],
[
1.4299007253611475,
1.01109249932643,
2.476660706105099
],
[
5.124909107236572,
6.384405192804754,
13.384557674999998
],
[
5.1517134993782285,
6.095624661198373,
8.923038449999998
],
[
7.72757282492667,
2.703682864951037,
13.384557675
],
[
9.028904683771719,
6.384405192804754,
15.638530572027674
],
[
3.9954488860294193,
2.8252144654184286,
6.920329392685875
],
[
7.464242726075852,
2.8252144654184286,
8.923038449999998
],
[
9.028904683771719,
6.3844051928047545,
11.130584777972324
],
[
3.9954488860294193,
2.8252144654184286,
10.925747507314124
]
] |
[
[
7.727577976645322,
0,
4.461519224999999
],
[
2.575859325548439,
7.285630385911637,
4.461519224999999
],
[
0,
0,
8.92303845
]
] |
[
59,
59,
59,
59,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.572664
| 0
| 0
| 216
| 216
|
[
"I",
"Pr"
] |
mp-1103515
|
mp-1103515
|
Na2U(TeO5)2
|
# generated using pymatgen
data_Na2U(TeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93485900
_cell_length_b 6.76732089
_cell_length_c 8.60818532
_cell_angle_alpha 91.54760307
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.90137130
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2U(TeO5)2
_chemical_formula_sum 'Na2 U1 Te2 O10'
_cell_volume 219.23437315
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09260400 0.18520700 0.93108000 1
Na Na1 1 0.52742300 0.05484700 0.49942300 1
U U2 1 0.80993000 0.61986100 0.71810900 1
Te Te3 1 0.23959100 0.47918200 0.36385600 1
Te Te4 1 0.37788900 0.75577900 0.07183300 1
O O5 1 0.95042100 0.90084200 0.68966100 1
O O6 1 0.22765200 0.45530300 0.13549700 1
O O7 1 0.85957300 0.71914600 0.02435700 1
O O8 1 0.66930100 0.33860300 0.74917700 1
O O9 1 0.10133700 0.20267500 0.40209500 1
O O10 1 0.30001600 0.60003200 0.57475900 1
O O11 1 0.38953600 0.77907100 0.30031600 1
O O12 1 0.51641700 0.03283500 0.03537500 1
O O13 1 0.31861400 0.63722800 0.86052500 1
O O14 1 0.75641500 0.51282900 0.41051800 1
|
# generated using pymatgen
data_Na2U(TeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.95003494
_cell_length_b 3.93485900
_cell_length_c 8.60818532
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.61748509
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2U(TeO5)2
_chemical_formula_sum 'Na4 U2 Te4 O20'
_cell_volume 438.46874633
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21732700 0.00000000 0.28702900 1.0
Na Na1 1 0.28267300 0.50000000 0.71297100 1.0
Na Na2 1 0.71732700 0.50000000 0.28702900 1.0
Na Na3 1 0.78267300 0.00000000 0.71297100 1.0
U U4 1 0.00000000 0.50000000 0.50000000 1.0
U U5 1 0.50000000 0.00000000 0.50000000 1.0
Te Te6 1 0.07033950 0.00000000 0.85425300 1.0
Te Te7 1 0.92966050 0.00000000 0.14574700 1.0
Te Te8 1 0.57033950 0.50000000 0.85425300 1.0
Te Te9 1 0.42966050 0.50000000 0.14574700 1.0
O O10 1 0.85950950 0.50000000 0.52844800 1.0
O O11 1 0.08227900 0.00000000 0.08261200 1.0
O O12 1 0.95035750 0.50000000 0.19375200 1.0
O O13 1 0.14049050 0.50000000 0.47155200 1.0
O O14 1 0.20859300 0.00000000 0.81601400 1.0
O O15 1 0.00991450 0.00000000 0.64335000 1.0
O O16 1 0.91772100 0.00000000 0.91738800 1.0
O O17 1 0.29140700 0.50000000 0.18398600 1.0
O O18 1 0.99008550 0.00000000 0.35665000 1.0
O O19 1 0.04964250 0.50000000 0.80624800 1.0
O O20 1 0.35950950 0.00000000 0.52844800 1.0
O O21 1 0.58227900 0.50000000 0.08261200 1.0
O O22 1 0.45035750 0.00000000 0.19375200 1.0
O O23 1 0.64049050 0.00000000 0.47155200 1.0
O O24 1 0.70859300 0.50000000 0.81601400 1.0
O O25 1 0.50991450 0.50000000 0.64335000 1.0
O O26 1 0.41772100 0.50000000 0.91738800 1.0
O O27 1 0.79140700 0.00000000 0.18398600 1.0
O O28 1 0.49008550 0.50000000 0.35665000 1.0
O O29 1 0.54964250 0.00000000 0.80624800 1.0
|
[
[
0.0000018749749861331743,
1.1987407288831557,
7.981059216257686
],
[
1.9674275051911205,
0.3549937786209724,
4.289101443246706
],
[
1.9674272231386352,
4.0120115705466945,
6.068324400880978
],
[
-2.392055315081058e-7,
3.101475537899152,
3.0445605906313298
],
[
-0.0000023447110286654045,
4.891732328338467,
0.4802193210484749
],
[
1.9674290503036642,
5.830643526910753,
5.772084320720099
],
[
0.0000017401442594305898,
2.94692020324657,
1.0831683237574732
],
[
1.967429141005503,
4.654627526029825,
0.07823246651351337
],
[
1.9674273635413826,
2.191586748999893,
6.387168553403769
],
[
-0.000002068603962097137,
1.3118012668332923,
3.4242657078148704
],
[
-2.9953331615868765e-7,
3.8836696076995882,
4.837965148195497
],
[
0.000001578520708289978,
5.042488342188626,
2.442786287903461
],
[
1.9674275161794137,
0.21252248474884006,
0.298513358041533
],
[
-3.1810139456537723e-7,
4.124418392311066,
7.291093584071391
],
[
1.967431211427535,
3.319253641884053,
3.4400861285071698
]
] |
[
[
3.934859,
0,
2.4094062397230777e-16
],
[
-1.9674299991955697,
6.472437482833563,
-0.1827683159271231
],
[
0,
0,
8.60818532
]
] |
[
11,
11,
92,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.191048
| 1.8873
| 0.015429
| 12
| 12
|
[
"Na",
"O",
"Te",
"U"
] |
mp-1113337
|
mp-1113337
|
Cs2ScCuCl6
|
# generated using pymatgen
data_Cs2ScCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28494216
_cell_length_b 7.28494216
_cell_length_c 7.28494216
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ScCuCl6
_chemical_formula_sum 'Cs2 Sc1 Cu1 Cl6'
_cell_volume 273.37785122
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.75444700 0.24555300 0.24555300 1
Cl Cl5 1 0.24555300 0.24555300 0.75444700 1
Cl Cl6 1 0.24555300 0.75444700 0.75444700 1
Cl Cl7 1 0.24555300 0.75444700 0.24555300 1
Cl Cl8 1 0.75444700 0.24555300 0.75444700 1
Cl Cl9 1 0.75444700 0.75444700 0.24555300 1
|
# generated using pymatgen
data_Cs2ScCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30246400
_cell_length_b 10.30246400
_cell_length_c 10.30246400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ScCuCl6
_chemical_formula_sum 'Cs8 Sc4 Cu4 Cl24'
_cell_volume 1093.51140610
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24555300 0.00000000 1.0
Cl Cl17 1 0.74555300 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75444700 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74555300 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25444700 1.0
Cl Cl21 1 0.75444700 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74555300 0.50000000 1.0
Cl Cl23 1 0.74555300 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25444700 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24555300 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75444700 1.0
Cl Cl27 1 0.75444700 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24555300 0.50000000 1.0
Cl Cl29 1 0.24555300 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75444700 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24555300 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75444700 1.0
Cl Cl33 1 0.25444700 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74555300 0.00000000 1.0
Cl Cl35 1 0.24555300 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25444700 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74555300 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25444700 1.0
Cl Cl39 1 0.25444700 0.50000000 0.00000000 1.0
|
[
[
2.1029816585534267,
1.4870325914740603,
3.6424710800000026
],
[
6.308944975660281,
4.461097774422183,
10.92741324
],
[
0,
0,
0
],
[
4.205963317106853,
2.9740651829481215,
7.284942160000001
],
[
3.1357685689589663,
4.487549110159323,
5.4313104822144815
],
[
2.065573820811078,
1.4605812557369204,
7.28494216
],
[
5.276158065254743,
1.460581255736921,
9.138573837785522
],
[
3.1357685689589667,
4.487549110159324,
9.13857383778552
],
[
5.276158065254743,
1.4605812557369204,
5.4313104822144815
],
[
6.346352813402628,
4.487549110159324,
7.284942160000003
]
] |
[
[
6.308944975660282,
0,
3.6424710799999995
],
[
2.102981658553426,
5.948130365896244,
3.642471079999999
],
[
0,
0,
7.28494216
]
] |
[
55,
55,
21,
29,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.092301
| 1.9632
| 0.05225
| 225
| 225
|
[
"Cl",
"Cs",
"Cu",
"Sc"
] |
mp-1213193
|
mp-1213193
|
CsEr(WO4)2
|
# generated using pymatgen
data_CsEr(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08677544
_cell_length_b 6.08677544
_cell_length_c 8.27821700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999395
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsEr(WO4)2
_chemical_formula_sum 'Cs1 Er1 W2 O8'
_cell_volume 265.60853371
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.00000000 0.00000000 0.50000000 1
W W2 1 0.33333300 0.66666700 0.26606000 1
W W3 1 0.66666700 0.33333300 0.73394000 1
O O4 1 0.16874700 0.83125300 0.33629400 1
O O5 1 0.83125300 0.16874700 0.66370600 1
O O6 1 0.16874700 0.33749400 0.33629400 1
O O7 1 0.83125300 0.66250600 0.66370600 1
O O8 1 0.66250600 0.83125300 0.33629400 1
O O9 1 0.33749400 0.16874700 0.66370600 1
O O10 1 0.33333300 0.66666700 0.05102600 1
O O11 1 0.66666700 0.33333300 0.94897400 1
|
# generated using pymatgen
data_CsEr(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08677544
_cell_length_b 6.08677544
_cell_length_c 8.27821700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsEr(WO4)2
_chemical_formula_sum 'Cs1 Er1 W2 O8'
_cell_volume 265.60851724
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.50000000 1.0
W W2 1 0.33333333 0.66666667 0.26606000 1.0
W W3 1 0.66666667 0.33333333 0.73394000 1.0
O O4 1 0.16874700 0.83125300 0.33629400 1.0
O O5 1 0.83125300 0.16874700 0.66370600 1.0
O O6 1 0.16874700 0.33749400 0.33629400 1.0
O O7 1 0.83125300 0.66250600 0.66370600 1.0
O O8 1 0.66250600 0.83125300 0.33629400 1.0
O O9 1 0.33749400 0.16874700 0.66370600 1.0
O O10 1 0.33333333 0.66666667 0.05102600 1.0
O O11 1 0.66666667 0.33333333 0.94897400 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.1391085
],
[
3.0433879983047727,
1.7571006658306203,
6.075714584980001
],
[
2.7353387704280294e-15,
3.514201331661241,
2.2025024150200005
],
[
3.0433879983047736,
3.4922692011503425,
5.4943022922020015
],
[
7.487811965710732e-16,
1.7790327963415185,
2.783914707798
],
[
4.546088212959737,
0.8895163981707589,
5.4943022922020015
],
[
-1.5027002146549628,
4.381785599321102,
2.7839147077980004
],
[
1.540687783649806,
0.8895163981707587,
5.494302292202001
],
[
1.5027002146549682,
4.381785599321102,
2.7839147077980013
],
[
3.0433879983047727,
1.7571006658306203,
7.855812699358001
],
[
2.7353387704280294e-15,
3.514201331661241,
0.42240430064200096
]
] |
[
[
6.086775996609542,
0,
1.7242433085030704e-15
],
[
-3.043387998304768,
5.271301997491861,
3.7270750298623607e-16
],
[
0,
0,
8.278217
]
] |
[
55,
68,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.647957
| 4.7319
| 0
| 164
| 164
|
[
"Cs",
"Er",
"O",
"W"
] |
mp-977453
|
mp-977453
|
Ca2CdIn
|
# generated using pymatgen
data_Ca2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45894072
_cell_length_b 5.45894072
_cell_length_c 5.45894072
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CdIn
_chemical_formula_sum 'Ca2 Cd1 In1'
_cell_volume 115.02973954
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Ca Ca1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ca2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72010800
_cell_length_b 7.72010800
_cell_length_c 7.72010800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CdIn
_chemical_formula_sum 'Ca8 Cd4 In4'
_cell_volume 460.11895858
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca1 1 0.75000000 0.25000000 0.25000000 1.0
Ca Ca2 1 0.75000000 0.75000000 0.25000000 1.0
Ca Ca3 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca4 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca5 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca6 1 0.25000000 0.75000000 0.75000000 1.0
Ca Ca7 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.50000000 0.00000000 1.0
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
|
[
[
4.727581341273313,
3.3429048250253546,
8.18841108
],
[
1.5758604470911046,
1.114301608341785,
2.7294703599999997
],
[
0,
0,
0
],
[
3.1517208941822092,
2.22860321668357,
5.458940719999999
]
] |
[
[
4.727581341273314,
0,
2.7294703599999997
],
[
1.575860447091104,
4.45720643336714,
2.729470359999999
],
[
0,
0,
5.45894072
]
] |
[
20,
20,
48,
49
] |
[
1,
1,
1
] | -0.423421
| 0
| 0
| 225
| 225
|
[
"Ca",
"Cd",
"In"
] |
mp-35929
|
mp-35929
|
LiMnO2
|
# generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75183121
_cell_length_b 6.11743095
_cell_length_c 5.75192762
_cell_angle_alpha 63.66245315
_cell_angle_beta 88.38734357
_cell_angle_gamma 63.66266690
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnO2
_chemical_formula_sum 'Li4 Mn4 O8'
_cell_volume 158.92738658
_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 0.50000900 0.50000500 0.49999900 1
Li Li1 1 0.99998200 0.00000500 0.99999700 1
Li Li2 1 0.55304600 0.24999600 0.94695200 1
Li Li3 1 0.44696700 0.74999200 0.05303100 1
Mn Mn4 1 0.99990300 0.50005200 0.99998800 1
Mn Mn5 1 0.49990300 0.00013200 0.49987100 1
Mn Mn6 1 0.00004000 0.49995100 0.50003400 1
Mn Mn7 1 0.00001300 0.99997100 0.50004400 1
O O8 1 0.76867100 0.97284700 0.28732600 1
O O9 1 0.21267400 0.52710400 0.73136600 1
O O10 1 0.78728500 0.47283800 0.26868100 1
O O11 1 0.23134500 0.02714800 0.71271700 1
O O12 1 0.77273400 0.48215600 0.76630100 1
O O13 1 0.26626600 0.98215800 0.27272400 1
O O14 1 0.73387900 0.01782600 0.72720400 1
O O15 1 0.22728300 0.51782000 0.23376500 1
|
# generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24805248
_cell_length_b 8.01910827
_cell_length_c 6.11743095
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.22702871
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnO2
_chemical_formula_sum 'Li8 Mn8 O16'
_cell_volume 317.85477324
_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
Li Li0 1 0.75000000 0.75000000 0.50000000 1.0
Li Li1 1 0.25000000 0.75000000 0.00000000 1.0
Li Li2 1 0.00000000 0.55305000 0.75000000 1.0
Li Li3 1 0.50000000 0.94695000 0.25000000 1.0
Li Li4 1 0.25000000 0.25000000 0.50000000 1.0
Li Li5 1 0.75000000 0.25000000 0.00000000 1.0
Li Li6 1 0.50000000 0.05305000 0.75000000 1.0
Li Li7 1 0.00000000 0.44695000 0.25000000 1.0
Mn Mn8 1 0.25000000 0.75000000 0.50000000 1.0
Mn Mn9 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn10 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn12 1 0.75000000 0.25000000 0.50000000 1.0
Mn Mn13 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn14 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn15 1 0.00000000 0.00000000 0.00000000 1.0
O O16 1 0.77799550 0.99067550 0.02715800 1.0
O O17 1 0.72200450 0.49067550 0.47284200 1.0
O O18 1 0.77799550 0.00932450 0.52715800 1.0
O O19 1 0.72200450 0.50932450 0.97284200 1.0
O O20 1 0.01951450 0.75321950 0.51784900 1.0
O O21 1 0.51951450 0.74678050 0.01784900 1.0
O O22 1 0.98048550 0.75321950 0.98215100 1.0
O O23 1 0.48048550 0.74678050 0.48215100 1.0
O O24 1 0.27799550 0.49067550 0.02715800 1.0
O O25 1 0.22200450 0.99067550 0.47284200 1.0
O O26 1 0.27799550 0.50932450 0.52715800 1.0
O O27 1 0.22200450 0.00932450 0.97284200 1.0
O O28 1 0.51951450 0.25321950 0.51784900 1.0
O O29 1 0.01951450 0.24678050 0.01784900 1.0
O O30 1 0.48048550 0.25321950 0.98215100 1.0
O O31 1 0.98048550 0.24678050 0.48215100 1.0
|
[
[
2.0360056071991077,
2.5199426541063885,
5.610525498254356
],
[
0.0000895379733255687,
0.00001511962568470266,
6.117453951461747
],
[
2.2465146723211014,
0.26735530111946854,
5.864021086618953
],
[
1.8255060758997153,
4.7726056052217345,
5.357215530901177
],
[
0.0004870213180133385,
0.00006047850274160833,
3.058675518807165
],
[
2.0364134316945735,
2.520587758135632,
8.669061195685593
],
[
4.613272196853455,
2.519766258473392,
6.886602428135262
],
[
4.613422202540373,
2.5197158597211073,
3.8278079850066185
],
[
0.4208580600110955,
3.591788038569155,
2.575085988349017
],
[
3.7676477534552366,
1.3538818421227465,
5.5875557140575385
],
[
0.30472064365562007,
3.6857565122038354,
5.633936783017821
],
[
3.6512121841281244,
1.4478704752583407,
8.645947038142783
],
[
0.9184864584567429,
1.1778138010164152,
4.344193729690061
],
[
2.994834633576182,
3.6653802966551616,
3.837441478916534
],
[
1.0764461371868963,
1.3748578028236074,
7.383623120825821
],
[
3.1536035323344116,
3.861728795680826,
6.876894282643148
]
] |
[
[
5.154776988524386,
0,
2.5518300231225264
],
[
-1.0826708227987312,
5.0398752284623205,
2.5518920268520477
],
[
0,
0,
6.11743095
]
] |
[
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.097674
| 0.9313
| 0.062196
| 15
| 15
|
[
"Li",
"Mn",
"O"
] |
mp-1226491
|
mp-1226491
|
CeSi2RuRh
|
# generated using pymatgen
data_CeSi2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78677085
_cell_length_b 5.78677085
_cell_length_c 5.78677085
_cell_angle_alpha 137.80182616
_cell_angle_beta 137.80182616
_cell_angle_gamma 61.20664688
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSi2RuRh
_chemical_formula_sum 'Ce1 Si2 Ru1 Rh1'
_cell_volume 86.45465536
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.62768400 0.62768400 0.00000000 1
Si Si2 1 0.37231600 0.37231600 0.00000000 1
Ru Ru3 1 0.75000000 0.25000000 0.50000000 1
Rh Rh4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_CeSi2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16626600
_cell_length_b 4.16626600
_cell_length_c 9.96149199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSi2RuRh
_chemical_formula_sum 'Ce2 Si4 Ru2 Rh2'
_cell_volume 172.90931040
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.87231600 1.0
Si Si3 1 0.00000000 0.00000000 0.62768400 1.0
Si Si4 1 0.00000000 0.00000000 0.37231600 1.0
Si Si5 1 0.50000000 0.50000000 0.12768400 1.0
Ru Ru6 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.0765461460296835,
2.4125897429583003,
-0.40502037050049533
],
[
1.231720666617578,
1.4310477290153365,
3.192230185133503
],
[
2.770544948316989,
0.9609093679934094,
1.3936049071974888
],
[
0.5377218643302728,
2.882728103980228,
1.3936049074355192
]
] |
[
[
3.886956490310346,
0,
-1.4997805179215267
],
[
-0.5786896776630849,
3.843637471973637,
-1.4997805174454661
],
[
0,
0,
5.78677085
]
] |
[
58,
14,
14,
44,
45
] |
[
1,
1,
1
] | -0.962288
| 0
| 0
| 119
| 119
|
[
"Ce",
"Rh",
"Ru",
"Si"
] |
mp-20576
|
mp-20576
|
Ge2Pt3
|
# generated using pymatgen
data_Ge2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37950210
_cell_length_b 6.37950210
_cell_length_c 7.67381300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.75464930
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2Pt3
_chemical_formula_sum 'Ge4 Pt6'
_cell_volume 166.63129039
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.50000000 0.50000000 0.00000000 1
Ge Ge1 1 0.75551300 0.24448700 0.25000000 1
Ge Ge2 1 0.50000000 0.50000000 0.50000000 1
Ge Ge3 1 0.24448700 0.75551300 0.75000000 1
Pt Pt4 1 0.83942500 0.16057500 0.94188900 1
Pt Pt5 1 0.16057500 0.83942500 0.44188900 1
Pt Pt6 1 0.03367300 0.96632700 0.75000000 1
Pt Pt7 1 0.16057500 0.83942500 0.05811100 1
Pt Pt8 1 0.96632700 0.03367300 0.25000000 1
Pt Pt9 1 0.83942500 0.16057500 0.55811100 1
|
# generated using pymatgen
data_Ge2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54311000
_cell_length_b 12.25718400
_cell_length_c 7.67381300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2Pt3
_chemical_formula_sum 'Ge8 Pt12'
_cell_volume 333.26258096
_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
Ge Ge0 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge1 1 0.00000000 0.24448700 0.75000000 1.0
Ge Ge2 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge3 1 0.50000000 0.25551300 0.25000000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge5 1 0.50000000 0.74448700 0.75000000 1.0
Ge Ge6 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge7 1 0.00000000 0.75551300 0.25000000 1.0
Pt Pt8 1 0.00000000 0.16057500 0.05811100 1.0
Pt Pt9 1 0.50000000 0.33942500 0.55811100 1.0
Pt Pt10 1 0.50000000 0.46632700 0.25000000 1.0
Pt Pt11 1 0.50000000 0.33942500 0.94188900 1.0
Pt Pt12 1 0.00000000 0.03367300 0.75000000 1.0
Pt Pt13 1 0.00000000 0.16057500 0.44188900 1.0
Pt Pt14 1 0.50000000 0.66057500 0.05811100 1.0
Pt Pt15 1 0.00000000 0.83942500 0.55811100 1.0
Pt Pt16 1 0.00000000 0.96632700 0.25000000 1.0
Pt Pt17 1 0.00000000 0.83942500 0.94188900 1.0
Pt Pt18 1 0.50000000 0.53367300 0.75000000 1.0
Pt Pt19 1 0.50000000 0.66057500 0.44188900 1.0
|
[
[
-1.5543122344752192e-15,
6.128592001799595,
7.673813000000001
],
[
-3.3060357858306804e-16,
2.9967221454879556,
5.75535975
],
[
-1.5543122344752192e-15,
6.128592001799595,
3.836906500000001
],
[
1.771555000383117,
3.13186985631164,
1.9184532500000018
],
[
-2.7379108497524146e-16,
1.9681973213779411,
0.4459329472430005
],
[
1.7715550003831164,
4.160394680421654,
4.282839447243001
],
[
1.7715550003831162,
5.715855844846399,
1.9184532500000022
],
[
1.7715550003831164,
4.160394680421654,
7.227880052757001
],
[
-9.927147036796862e-17,
0.412736156953195,
5.75535975
],
[
-2.7379108497524146e-16,
1.9681973213779411,
3.390973552757
]
] |
[
[
3.5431100007662346,
0,
1.0036813763993333e-15
],
[
-1.7715550003831189,
6.128592001799595,
3.906318413459409e-16
],
[
0,
0,
7.673813
]
] |
[
32,
32,
32,
32,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.42353
| 0
| 0.00395
| 63
| 63
|
[
"Ge",
"Pt"
] |
mp-546285
|
mp-546285
|
NbI3O
|
# generated using pymatgen
data_NbI3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05382457
_cell_length_b 8.05382457
_cell_length_c 13.21197146
_cell_angle_alpha 59.24891014
_cell_angle_beta 59.24891014
_cell_angle_gamma 28.81835188
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbI3O
_chemical_formula_sum 'Nb2 I6 O2'
_cell_volume 350.84018864
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.17881300 0.06953200 0.80412000 1
Nb Nb1 1 0.93046800 0.82118700 0.19588000 1
I I2 1 0.32680800 0.32027500 0.71392100 1
I I3 1 0.09316900 0.09841500 0.04256100 1
I I4 1 0.89546800 0.88794900 0.38764500 1
I I5 1 0.90158500 0.90683100 0.95743900 1
I I6 1 0.67972500 0.67319200 0.28607900 1
I I7 1 0.11205100 0.10453200 0.61235500 1
O O8 1 0.39109500 0.37023200 0.18837300 1
O O9 1 0.62976800 0.60890500 0.81162700 1
|
# generated using pymatgen
data_NbI3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.60095599
_cell_length_b 4.00830800
_cell_length_c 13.21197146
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.86474944
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbI3O
_chemical_formula_sum 'Nb4 I12 O4'
_cell_volume 701.68037645
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.37582750 0.44535950 0.80412000 1.0
Nb Nb1 1 0.62417250 0.44535950 0.19588000 1.0
Nb Nb2 1 0.87582750 0.94535950 0.80412000 1.0
Nb Nb3 1 0.12417250 0.94535950 0.19588000 1.0
I I4 1 0.17645850 0.49673350 0.71392100 1.0
I I5 1 0.90420800 0.00262300 0.04256100 1.0
I I6 1 0.10829150 0.99624050 0.38764500 1.0
I I7 1 0.09579200 0.00262300 0.95743900 1.0
I I8 1 0.82354150 0.49673350 0.28607900 1.0
I I9 1 0.89170850 0.99624050 0.61235500 1.0
I I10 1 0.67645850 0.99673350 0.71392100 1.0
I I11 1 0.40420800 0.50262300 0.04256100 1.0
I I12 1 0.60829150 0.49624050 0.38764500 1.0
I I13 1 0.59579200 0.50262300 0.95743900 1.0
I I14 1 0.32354150 0.99673350 0.28607900 1.0
I I15 1 0.39170850 0.49624050 0.61235500 1.0
O O16 1 0.61933650 0.98956850 0.18837300 1.0
O O17 1 0.38066350 0.98956850 0.81162700 1.0
O O18 1 0.11933650 0.48956850 0.18837300 1.0
O O19 1 0.88066350 0.48956850 0.81162700 1.0
|
[
[
2.04884411679066,
7.371296983297518,
10.105640536348767
],
[
3.33881290881905,
0.4081486132213664,
2.863820699461273
],
[
2.460520202676598,
4.97103461839318,
8.968749096649258
],
[
1.8225881581737187,
5.957927307321968,
1.2563582694303503
],
[
5.056376691531021,
6.4486780738871685,
5.81279658711118
],
[
4.017014349813779,
1.8215182891969122,
11.79360698071542
],
[
3.3326001147625757,
2.808410978125703,
4.072936387285397
],
[
0.73285268101634,
1.3307675226317133,
7.228195811715727
],
[
1.5552036721891493,
0.3913061135048998,
2.4590592123289596
],
[
4.18136771999682,
7.388139483013985,
10.572553340982951
]
] |
[
[
3.9461915738453706,
0,
0.702926072766508
],
[
1.8727092131457348,
7.779445596518881,
0.9150282061979088
],
[
0,
0,
11.428323421003618
]
] |
[
41,
41,
53,
53,
53,
53,
53,
53,
8,
8
] |
[
1,
1,
1
] | -1.405362
| 0.8325
| 0
| 5
| 5
|
[
"I",
"Nb",
"O"
] |
mp-1219312
|
mp-1219312
|
ScCuSe2
|
# generated using pymatgen
data_ScCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94491286
_cell_length_b 3.94491286
_cell_length_c 6.29205200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001441
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCuSe2
_chemical_formula_sum 'Sc1 Cu1 Se2'
_cell_volume 84.80036089
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.33333300 0.66666700 0.01312900 1
Cu Cu1 1 0.66666700 0.33333300 0.62271300 1
Se Se2 1 0.66666700 0.33333300 0.23883300 1
Se Se3 1 0.00000000 0.00000000 0.75332500 1
|
# generated using pymatgen
data_ScCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94491286
_cell_length_b 3.94491286
_cell_length_c 6.29205200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCuSe2
_chemical_formula_sum 'Sc1 Cu1 Se2'
_cell_volume 84.80037323
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.33333333 0.66666667 0.01312900 1.0
Cu Cu1 1 0.66666667 0.33333333 0.62271300 1.0
Se Se2 1 0.66666667 0.33333333 0.23883300 1.0
Se Se3 1 0.00000000 0.00000000 0.75332500 1.0
|
[
[
1.9724560003850213,
1.1387983335047371,
6.209443649292001
],
[
-7.80921993167191e-17,
2.2775966670094743,
2.373909422924001
],
[
-7.80921993167191e-17,
2.2775966670094743,
4.789302344684
],
[
0,
0,
1.5520919270999998
]
] |
[
[
3.9449120007700422,
0,
1.1175026194080495e-15
],
[
-1.972456000385022,
3.416395000514212,
2.4155624534571155e-16
],
[
0,
0,
6.292052
]
] |
[
21,
29,
34,
34
] |
[
1,
1,
1
] | -1.331592
| 0.6783
| 0.013734
| 156
| 156
|
[
"Cu",
"Sc",
"Se"
] |
mp-752398
|
mp-752398
|
BaCuO2
|
# generated using pymatgen
data_BaCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02477200
_cell_length_b 4.02477200
_cell_length_c 3.87733900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCuO2
_chemical_formula_sum 'Ba1 Cu1 O2'
_cell_volume 62.80819887
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000000 0.00000000 0.00000000 1
O O3 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_BaCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02477200
_cell_length_b 4.02477200
_cell_length_c 3.87733900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCuO2
_chemical_formula_sum 'Ba1 Cu1 O2'
_cell_volume 62.80819887
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.9386694999999996,
2.012386,
2.0123860000000002
],
[
0,
0,
0
],
[
-1.2322310367744727e-16,
2.012386,
1.2322310367744727e-16
],
[
-2.464462073548945e-16,
4.024772,
2.0123860000000002
]
] |
[
[
3.877339,
0,
2.3741853977795995e-16
],
[
-2.4644620735489454e-16,
4.024772,
2.4644620735489454e-16
],
[
0,
0,
4.024772
]
] |
[
56,
29,
8,
8
] |
[
1,
1,
1
] | -1.914643
| 0
| 0.077323
| 123
| 123
|
[
"Ba",
"Cu",
"O"
] |
mp-567600
|
mp-567600
|
Sm(SiAg)2
|
# generated using pymatgen
data_Sm(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14934116
_cell_length_b 6.14934116
_cell_length_c 6.14934116
_cell_angle_alpha 139.88685625
_cell_angle_beta 139.88685625
_cell_angle_gamma 58.02513155
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(SiAg)2
_chemical_formula_sum 'Sm1 Si2 Ag2'
_cell_volume 95.66833975
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.60760300 0.60760300 0.00000000 1
Si Si2 1 0.39239700 0.39239700 0.00000000 1
Ag Ag3 1 0.75000000 0.25000000 0.50000000 1
Ag Ag4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Sm(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21780600
_cell_length_b 4.21780600
_cell_length_c 10.75536201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(SiAg)2
_chemical_formula_sum 'Sm2 Si4 Ag4'
_cell_volume 191.33667975
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.89239700 1.0
Si Si3 1 0.00000000 0.00000000 0.60760300 1.0
Si Si4 1 0.00000000 0.00000000 0.39239700 1.0
Si Si5 1 0.50000000 0.50000000 0.10760300 1.0
Ag Ag6 1 0.50000000 0.00000000 0.75000000 1.0
Ag Ag7 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.25000000 1.0
Ag Ag9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.0864592363502883,
2.3858517552252447,
-0.4344049014115283
],
[
1.347459352514955,
1.5408104818361994,
3.6907715120915143
],
[
2.8394870949300257,
0.9816655592653609,
1.6281833052207226
],
[
0.5944314939352174,
2.944996677796083,
1.6281833054592636
]
] |
[
[
3.96201489542743,
0,
-1.4464872748985478
],
[
-0.5280963065621868,
3.9266622370614446,
-1.4464872744214659
],
[
0,
0,
6.14934116
]
] |
[
62,
14,
14,
47,
47
] |
[
1,
1,
1
] | -0.398042
| 0
| 0
| 139
| 139
|
[
"Ag",
"Si",
"Sm"
] |
mp-7818
|
mp-7818
|
Pd4Se
|
# generated using pymatgen
data_Pd4Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31480700
_cell_length_b 5.31480700
_cell_length_c 5.76239700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd4Se
_chemical_formula_sum 'Pd8 Se2'
_cell_volume 162.77142753
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.76759100 0.37229400 0.84551900 1
Pd Pd1 1 0.87229400 0.26759100 0.34551900 1
Pd Pd2 1 0.12770600 0.73240900 0.34551900 1
Pd Pd3 1 0.62770600 0.76759100 0.15448100 1
Pd Pd4 1 0.26759100 0.12770600 0.65448100 1
Pd Pd5 1 0.73240900 0.87229400 0.65448100 1
Pd Pd6 1 0.23240900 0.62770600 0.84551900 1
Pd Pd7 1 0.37229400 0.23240900 0.15448100 1
Se Se8 1 0.50000000 0.50000000 0.50000000 1
Se Se9 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pd4Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31480700
_cell_length_b 5.31480700
_cell_length_c 5.76239700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd4Se
_chemical_formula_sum 'Pd8 Se2'
_cell_volume 162.77142753
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.76759100 0.37229400 0.84551900 1.0
Pd Pd1 1 0.87229400 0.26759100 0.34551900 1.0
Pd Pd2 1 0.12770600 0.73240900 0.34551900 1.0
Pd Pd3 1 0.62770600 0.76759100 0.15448100 1.0
Pd Pd4 1 0.26759100 0.12770600 0.65448100 1.0
Pd Pd5 1 0.73240900 0.87229400 0.65448100 1.0
Pd Pd6 1 0.23240900 0.62770600 0.84551900 1.0
Pd Pd7 1 0.37229400 0.23240900 0.15448100 1.0
Se Se8 1 0.50000000 0.50000000 0.50000000 1.0
Se Se9 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
4.079598019937,
1.978670757258,
4.872216149043
],
[
4.6360742572580005,
1.422194519937,
1.9910176490430005
],
[
0.6787327427419997,
3.8926124800629998,
1.9910176490430005
],
[
3.3361362427419996,
4.079598019937,
0.8901808509570005
],
[
1.422194519937,
0.6787327427419999,
3.771379350957
],
[
3.8926124800629993,
4.6360742572580005,
3.7713793509570004
],
[
1.2352089800629997,
3.336136242742,
4.872216149043
],
[
1.978670757258,
1.235208980063,
0.8901808509570003
],
[
2.6574035,
2.6574035,
2.8811985000000004
],
[
0,
0,
0
]
] |
[
[
5.314807,
0,
3.2543806903179736e-16
],
[
-3.2543806903179736e-16,
5.314807,
3.2543806903179736e-16
],
[
0,
0,
5.762397
]
] |
[
46,
46,
46,
46,
46,
46,
46,
46,
34,
34
] |
[
1,
1,
1
] | -0.254717
| 0
| 0
| 114
| 114
|
[
"Pd",
"Se"
] |
mp-545796
|
mp-545796
|
Cr3O8
|
# generated using pymatgen
data_Cr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26046381
_cell_length_b 5.26048529
_cell_length_c 6.88150698
_cell_angle_alpha 88.31799988
_cell_angle_beta 88.31754169
_cell_angle_gamma 62.36648129
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3O8
_chemical_formula_sum 'Cr3 O8'
_cell_volume 168.60799062
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36015200 0.36014600 0.27181100 1
Cr Cr1 1 0.00007200 0.00007300 0.50000200 1
Cr Cr2 1 0.63995100 0.63995800 0.72809700 1
O O3 1 0.78812400 0.27840900 0.69018900 1
O O4 1 0.21371500 0.21371100 0.42655400 1
O O5 1 0.21188200 0.72149600 0.30979300 1
O O6 1 0.68997800 0.68997700 0.94765000 1
O O7 1 0.27840000 0.78813600 0.69019600 1
O O8 1 0.30995500 0.30995600 0.05236500 1
O O9 1 0.72150500 0.21187000 0.30978600 1
O O10 1 0.78626400 0.78626800 0.57355600 1
|
# generated using pymatgen
data_Cr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00083766
_cell_length_b 5.44750323
_cell_length_c 6.88150698
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.96643696
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3O8
_chemical_formula_sum 'Cr6 O16'
_cell_volume 337.21598110
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36010050 0.00000000 0.22814300 1.0
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr2 1 0.63989950 0.00000000 0.77185700 1.0
Cr Cr3 1 0.86010050 0.50000000 0.22814300 1.0
Cr Cr4 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.13989950 0.50000000 0.77185700 1.0
O O6 1 0.53321800 0.74519100 0.80976500 1.0
O O7 1 0.21366450 0.00000000 0.07340000 1.0
O O8 1 0.46678200 0.25480900 0.19023500 1.0
O O9 1 0.68992900 0.00000000 0.55230400 1.0
O O10 1 0.53321800 0.25480900 0.80976500 1.0
O O11 1 0.31007100 0.00000000 0.44769600 1.0
O O12 1 0.46678200 0.74519100 0.19023500 1.0
O O13 1 0.78633550 0.00000000 0.92660000 1.0
O O14 1 0.03321800 0.24519100 0.80976500 1.0
O O15 1 0.71366450 0.50000000 0.07340000 1.0
O O16 1 0.96678200 0.75480900 0.19023500 1.0
O O17 1 0.18992900 0.50000000 0.55230400 1.0
O O18 1 0.03321800 0.75480900 0.80976500 1.0
O O19 1 0.81007100 0.50000000 0.44769600 1.0
O O20 1 0.96678200 0.24519100 0.19023500 1.0
O O21 1 0.28633550 0.50000000 0.92660000 1.0
|
[
[
4.92341487355766,
2.981485960176737,
5.208659059474742
],
[
7.69405464451767,
4.659342989565654,
3.749572636215631
],
[
2.7704012379286453,
1.6777125793558367,
1.982304353882671
],
[
4.31049696667058,
0.9872740389880188,
2.276109118791164
],
[
6.050180534982058,
3.6638352986921356,
4.189021559799213
],
[
3.384601860673708,
3.6723764893577373,
4.914390771521944
],
[
2.3855048533556964,
1.4446028437158707,
0.45599898300421554
],
[
2.8721300295974506,
3.362423995798273,
2.2760815972357493
],
[
5.309624600714859,
3.215387841159395,
6.734280768914486
],
[
4.822683793573199,
1.2976971600746117,
4.914418297260669
],
[
1.6445949668484101,
0.9959410409727547,
3.0005902416125325
]
] |
[
[
5.258218708158721,
0,
0.1544069411523565
],
[
2.4363952067795323,
4.659678486416675,
0.15444836006586374
],
[
0,
0,
6.88150698
]
] |
[
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.649624
| 0.5084
| 0.049332
| 12
| 12
|
[
"Cr",
"O"
] |
mp-754087
|
mp-754087
|
Li3Fe2(SiO4)2
|
# generated using pymatgen
data_Li3Fe2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03224900
_cell_length_b 5.33396397
_cell_length_c 6.63999125
_cell_angle_alpha 90.51656428
_cell_angle_beta 90.09538384
_cell_angle_gamma 90.66008062
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe2(SiO4)2
_chemical_formula_sum 'Li3 Fe2 Si2 O8'
_cell_volume 178.21019905
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50053900 0.17435000 0.00655400 1
Li Li1 1 0.00529900 0.81431700 0.50302600 1
Li Li2 1 0.99668200 0.34616200 0.76046900 1
Fe Fe3 1 0.00366100 0.81767000 0.01921300 1
Fe Fe4 1 0.49963300 0.17478300 0.49952500 1
Si Si5 1 0.00208100 0.32487600 0.25262100 1
Si Si6 1 0.51306300 0.68577900 0.75214400 1
O O7 1 0.89034500 0.19415100 0.04132600 1
O O8 1 0.32480300 0.26653200 0.26290700 1
O O9 1 0.94110200 0.62122200 0.26599900 1
O O10 1 0.87694300 0.18342800 0.46028000 1
O O11 1 0.39822700 0.84363800 0.55607200 1
O O12 1 0.84093200 0.68671400 0.74930900 1
O O13 1 0.40578500 0.38565000 0.72977400 1
O O14 1 0.39883500 0.82028900 0.95345900 1
|
# generated using pymatgen
data_Li3Fe2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03224900
_cell_length_b 5.33396397
_cell_length_c 6.63999125
_cell_angle_alpha 90.51656428
_cell_angle_beta 90.09538384
_cell_angle_gamma 90.66008062
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe2(SiO4)2
_chemical_formula_sum 'Li3 Fe2 Si2 O8'
_cell_volume 178.21019921
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50053900 0.17435000 0.00655400 1.0
Li Li1 1 0.00529900 0.81431700 0.50302600 1.0
Li Li2 1 0.99668200 0.34616200 0.76046900 1.0
Fe Fe3 1 0.00366100 0.81767000 0.01921300 1.0
Fe Fe4 1 0.49963300 0.17478300 0.49952500 1.0
Si Si5 1 0.00208100 0.32487600 0.25262100 1.0
Si Si6 1 0.51306300 0.68577900 0.75214400 1.0
O O7 1 0.89034500 0.19415100 0.04132600 1.0
O O8 1 0.32480300 0.26653200 0.26290700 1.0
O O9 1 0.94110200 0.62122200 0.26599900 1.0
O O10 1 0.87694300 0.18342800 0.46028000 1.0
O O11 1 0.39822700 0.84363800 0.55607200 1.0
O O12 1 0.84093200 0.68671400 0.74930900 1.0
O O13 1 0.40578500 0.38565000 0.72977400 1.0
O O14 1 0.39883500 0.82028900 0.95345900 1.0
|
[
[
2.5081057858911757,
0.9298769445352869,
0.030940919739776133
],
[
-0.02343837591722376,
4.3430720036887935,
3.3008841390657904
],
[
4.9942459967955175,
1.8462177394564037,
5.0245112174662525
],
[
-0.03188749557051065,
4.3609548680135815,
0.08822253227703165
],
[
2.503519932496422,
0.9321863033938115,
3.3042508137065094
],
[
-0.009517245915012821,
1.7326911513211691,
1.6617608272936732
],
[
2.539661797412982,
3.6575284264207886,
4.956952956301542
],
[
4.468485582820457,
1.0354834451303152,
0.25760888761263684
],
[
1.618087821703299,
1.4215197119637457,
1.7301618817102054
],
[
4.69762977912055,
3.313220620809292,
1.7284729991083758
],
[
4.401703252169059,
0.9782934796800609,
3.0400877155006136
],
[
1.952066323186612,
4.499452398817668,
3.648407345029269
],
[
4.189520428727651,
3.662515148205363,
4.935336897506839
],
[
2.0182796171620496,
2.0568227339262024,
4.823747982482571
],
[
1.9565625702780283,
4.3749230224026725,
6.288171284922823
]
] |
[
[
5.032242026731843,
0,
-0.008377493348076909
],
[
-0.06152914211158037,
5.333392282966945,
-0.04808902076151875
],
[
0,
0,
6.63999125
]
] |
[
3,
3,
3,
26,
26,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.515153
| 1.6271
| 0.041213
| 1
| 1
|
[
"Fe",
"Li",
"O",
"Si"
] |
mp-16314
|
mp-16314
|
TmSbPt
|
# generated using pymatgen
data_TmSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64068665
_cell_length_b 4.64068665
_cell_length_c 4.64068665
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSbPt
_chemical_formula_sum 'Tm1 Sb1 Pt1'
_cell_volume 70.66945415
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TmSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56292200
_cell_length_b 6.56292200
_cell_length_c 6.56292200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSbPt
_chemical_formula_sum 'Tm4 Sb4 Pt4'
_cell_volume 282.67781648
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt10 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt11 1 0.25000000 0.25000000 0.25000000 1.0
|
[
[
2.679301686602202,
1.8945523914409712,
4.640686649999999
],
[
0,
0,
0
],
[
1.3396508433011012,
0.9472761957204858,
2.3203433250000005
]
] |
[
[
4.018952529903304,
0,
2.3203433250000005
],
[
1.3396508433011005,
3.7891047828819433,
2.3203433250000005
],
[
0,
0,
4.64068665
]
] |
[
69,
51,
78
] |
[
1,
1,
1
] | -1.27747
| 0.2443
| 0
| 216
| 216
|
[
"Tm",
"Sb",
"Pt"
] |
mp-555929
|
mp-555929
|
Sr2MnMoO6
|
# generated using pymatgen
data_Sr2MnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73340442
_cell_length_b 8.09845473
_cell_length_c 5.76262900
_cell_angle_alpha 90.00027348
_cell_angle_beta 90.00067756
_cell_angle_gamma 90.13361431
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnMoO6
_chemical_formula_sum 'Sr4 Mn2 Mo2 O12'
_cell_volume 267.56802645
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49438700 0.24954100 0.53111400 1
Sr Sr1 1 0.00561200 0.25045900 0.03111400 1
Sr Sr2 1 0.99438800 0.74954100 0.96888600 1
Sr Sr3 1 0.50561300 0.75045900 0.46888700 1
Mn Mn4 1 0.99999500 0.50000000 0.49999600 1
Mn Mn5 1 0.50000300 0.99999500 0.99999800 1
Mo Mo6 1 0.00000000 0.00000000 0.50000000 1
Mo Mo7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.76849800 0.53476000 0.20368600 1
O O9 1 0.23150200 0.46524100 0.79631500 1
O O10 1 0.26843600 0.03477800 0.29640600 1
O O11 1 0.73156400 0.96522300 0.70359500 1
O O12 1 0.56834800 0.26402300 0.98465200 1
O O13 1 0.93165900 0.23612700 0.48465000 1
O O14 1 0.06834200 0.76387400 0.51535100 1
O O15 1 0.43165300 0.73597800 0.01534800 1
O O16 1 0.29919200 0.46291900 0.27022900 1
O O17 1 0.79927400 0.96290300 0.22983900 1
O O18 1 0.20072600 0.03709800 0.77016100 1
O O19 1 0.70080800 0.53708200 0.72977100 1
|
# generated using pymatgen
data_Sr2MnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73340442
_cell_length_b 5.76262900
_cell_length_c 9.91162636
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.20804396
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnMoO6
_chemical_formula_sum 'Sr4 Mn2 Mo2 O12'
_cell_volume 267.56802642
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74484450 0.46888600 0.25045650 1.0
Sr Sr1 1 0.25515550 0.96888600 0.24954350 1.0
Sr Sr2 1 0.74484450 0.03111400 0.75045650 1.0
Sr Sr3 1 0.25515550 0.53111400 0.74954350 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo6 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.73373650 0.79631400 0.96523750 1.0
O O9 1 0.26626350 0.20368600 0.03476250 1.0
O O10 1 0.73373650 0.70368600 0.46523750 1.0
O O11 1 0.26626350 0.29631400 0.53476250 1.0
O O12 1 0.80432350 0.01534800 0.23597450 1.0
O O13 1 0.19567650 0.51534800 0.26402550 1.0
O O14 1 0.80432350 0.48465200 0.73597450 1.0
O O15 1 0.19567650 0.98465200 0.76402550 1.0
O O16 1 0.33627150 0.72977100 0.03707850 1.0
O O17 1 0.33627150 0.77022900 0.53707850 1.0
O O18 1 0.66372850 0.22977100 0.46292150 1.0
O O19 1 0.66372850 0.27022900 0.96292150 1.0
|
[
[
2.834476675639021,
3.0606129384567238,
6.084182970304231
],
[
0.03217365579194044,
0.17929843869139678,
6.070199746953719
],
[
5.701146963138179,
5.583330560839258,
2.0416528310463886
],
[
2.8988439432228854,
2.7020218237029296,
2.0276696077233827
],
[
5.73332605784848,
2.881291449249329,
4.062611393159956
],
[
2.8666434041783044,
5.7626174742726555,
0.006753209208135588
],
[
-0.00003410558966712539,
2.881314499765327,
0.000013752878417822223
],
[
2.866694415054726,
5.369015922556731e-21,
4.055912536121636
],
[
4.40608395549918,
1.173766850398401,
3.778005762396057
],
[
1.3272366633627268,
4.588867911761254,
4.333838717176827
],
[
1.5390277457964392,
1.7080778112348833,
7.820403905461838
],
[
4.194292873065469,
4.054556950924771,
0.2914405741110456
],
[
3.2584929105408924,
5.674184169645858,
5.967902507692969
],
[
5.341530245522878,
2.792858144622532,
6.198660840318365
],
[
0.39179610672785914,
2.9697766175371223,
1.9131836526248598
],
[
2.4748334417780553,
0.08844482988479649,
2.14394198522275
],
[
1.7153656382193272,
1.5572294719141695,
4.353533897132743
],
[
4.582532946207655,
1.324476886623126,
0.31112126394060285
],
[
1.1507876727224629,
4.438152112907528,
7.800723215604775
],
[
4.017954980710792,
4.2053995276164855,
3.7583105824126344
]
] |
[
[
5.733388830109453,
0,
0.013370342243270727
],
[
-0.00006821117933425078,
5.762628999530654,
0.000027505756835644447
],
[
0,
0,
8.098454730000002
]
] |
[
38,
38,
38,
38,
25,
25,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.649397
| 0.9301
| 0
| 14
| 14
|
[
"Mn",
"Mo",
"O",
"Sr"
] |
mp-1283235
|
mp-1283235
|
Cr2NiO4
|
# generated using pymatgen
data_Cr2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95165907
_cell_length_b 5.99100101
_cell_length_c 5.96493409
_cell_angle_alpha 60.85273406
_cell_angle_beta 60.08741831
_cell_angle_gamma 90.10491300
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2NiO4
_chemical_formula_sum 'Cr4 Ni2 O8'
_cell_volume 152.36597659
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99991000 0.00079700 0.49875000 1
Cr Cr1 1 0.00024000 0.50010100 0.99990200 1
Cr Cr2 1 0.00049400 0.00049200 0.00003800 1
Cr Cr3 1 0.49930900 0.99986800 0.50070400 1
Ni Ni4 1 0.62837700 0.38079700 0.74906000 1
Ni Ni5 1 0.37672600 0.61992000 0.25098100 1
O O6 1 0.24173300 0.76200000 0.97624100 1
O O7 1 0.76206300 0.78783300 0.47050100 1
O O8 1 0.76116800 0.24179300 0.47660100 1
O O9 1 0.78464700 0.76470900 0.97227800 1
O O10 1 0.75643300 0.23361500 0.02829400 1
O O11 1 0.23408900 0.21196100 0.52883200 1
O O12 1 0.23682300 0.75796800 0.52372800 1
O O13 1 0.21798900 0.23814600 0.02409000 1
|
# generated using pymatgen
data_Cr2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34065810
_cell_length_b 5.95165907
_cell_length_c 5.99100101
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.26098625
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2NiO4
_chemical_formula_sum 'Cr8 Ni4 O16'
_cell_volume 304.73260298
_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 0.25029000 0.74962000 0.50043850 1.0
Cr Cr1 1 0.00000000 0.00052600 0.00000000 1.0
Cr Cr2 1 0.50000000 0.50084800 0.50000000 1.0
Cr Cr3 1 0.24971000 0.24962000 0.49956150 1.0
Cr Cr4 1 0.75029000 0.24962000 0.50043850 1.0
Cr Cr5 1 0.50000000 0.50052600 0.00000000 1.0
Cr Cr6 1 0.00000000 0.00084800 0.50000000 1.0
Cr Cr7 1 0.74971000 0.74962000 0.49956150 1.0
Ni Ni8 1 0.12513500 0.50324200 0.88043850 1.0
Ni Ni9 1 0.37486500 0.00324200 0.11956150 1.0
Ni Ni10 1 0.62513500 0.00324200 0.88043850 1.0
Ni Ni11 1 0.87486500 0.50324200 0.11956150 1.0
O O12 1 0.01154450 0.23018850 0.26164150 1.0
O O13 1 0.26441450 0.49764850 0.28747450 1.0
O O14 1 0.26136450 0.49980350 0.74143450 1.0
O O15 1 0.01352600 0.77112100 0.26435050 1.0
O O16 1 0.48647400 0.27112100 0.73564950 1.0
O O17 1 0.23558550 0.99764850 0.71252550 1.0
O O18 1 0.23863550 0.99980350 0.25856550 1.0
O O19 1 0.48845550 0.73018850 0.73835850 1.0
O O20 1 0.51154450 0.73018850 0.26164150 1.0
O O21 1 0.76441450 0.99764850 0.28747450 1.0
O O22 1 0.76136450 0.99980350 0.74143450 1.0
O O23 1 0.51352600 0.27112100 0.26435050 1.0
O O24 1 0.98647400 0.77112100 0.73564950 1.0
O O25 1 0.73558550 0.49764850 0.71252550 1.0
O O26 1 0.73863550 0.49980350 0.25856550 1.0
O O27 1 0.98845550 0.23018850 0.73835850 1.0
|
[
[
4.45743521605839,
2.1419319789309266,
-1.4623822629196803
],
[
0.0011363649266466652,
0.00041877173852433275,
2.9958182653985514
],
[
-2.976853338238494,
4.273018624470278,
-2.902204528400883
],
[
1.4838564663694749,
2.1335821832464745,
4.53418550001196
],
[
2.9921016171804453,
1.072312041482148,
1.545461974794545
],
[
0.010134227479100085,
3.200693763445113,
1.5337430275898496
],
[
1.3679103870477292,
0.10152650750607492,
4.4934823736582645
],
[
2.9576739502847342,
2.2626450691510156,
3.1732726424019937
],
[
2.9705246551519373,
2.2365786650183894,
-0.08032172702645442
],
[
4.587334632249153,
0.11846112383027022,
4.492281816373259
],
[
1.6064305685189844,
4.152275621983151,
-1.4317116339218265
],
[
-0.010821090588305746,
2.013386147928033,
-0.1015567085134596
],
[
-0.009758725711795313,
2.035196463779332,
3.154713552655672
],
[
-1.610726703170792,
4.170240074929636,
-1.4109121779986105
]
] |
[
[
5.951649092510591,
0,
-0.010897941600486996
],
[
-2.9799066893443893,
4.273181005348481,
-2.9052571170851014
],
[
0,
0,
5.99100101
]
] |
[
24,
24,
24,
24,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.033046
| 2.7742
| 0.007771
| 5
| 5
|
[
"Cr",
"Ni",
"O"
] |
mp-644419
|
mp-644419
|
LiHS
|
# generated using pymatgen
data_LiHS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94303500
_cell_length_b 6.16526600
_cell_length_c 7.85631400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHS
_chemical_formula_sum 'Li4 H4 S4'
_cell_volume 190.98589049
_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 0.49927300 0.25004000 0.24858700 1
Li Li1 1 0.49927300 0.74996000 0.24858700 1
Li Li2 1 0.50072700 0.74996000 0.74858700 1
Li Li3 1 0.50072700 0.25004000 0.74858700 1
H H4 1 0.01350700 0.00000000 0.93376800 1
H H5 1 0.98649300 0.00000000 0.43376800 1
H H6 1 0.87543100 0.50000000 0.49963600 1
H H7 1 0.12456900 0.50000000 0.99963600 1
S S8 1 0.00233900 0.00000000 0.76225600 1
S S9 1 0.99766100 0.00000000 0.26225600 1
S S10 1 0.53338000 0.50000000 0.49977500 1
S S11 1 0.46662000 0.50000000 0.99977500 1
|
# generated using pymatgen
data_LiHS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94303500
_cell_length_b 6.16526600
_cell_length_c 7.85631400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHS
_chemical_formula_sum 'Li4 H4 S4'
_cell_volume 190.98589049
_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 0.49927300 0.25004000 0.75141300 1.0
Li Li1 1 0.49927300 0.74996000 0.75141300 1.0
Li Li2 1 0.50072700 0.74996000 0.25141300 1.0
Li Li3 1 0.50072700 0.25004000 0.25141300 1.0
H H4 1 0.01350700 0.00000000 0.06623200 1.0
H H5 1 0.98649300 0.00000000 0.56623200 1.0
H H6 1 0.87543100 0.50000000 0.50036400 1.0
H H7 1 0.12456900 0.50000000 0.00036400 1.0
S S8 1 0.00233900 0.00000000 0.23774400 1.0
S S9 1 0.99766100 0.00000000 0.73774400 1.0
S S10 1 0.53338000 0.50000000 0.50022500 1.0
S S11 1 0.46662000 0.50000000 0.00022500 1.0
|
[
[
1.968650913555,
1.5415631106399998,
1.9529775283180002
],
[
1.9686509135549999,
4.62370288936,
1.9529775283180004
],
[
1.974384086445,
4.62370288936,
5.881134528318
],
[
1.9743840864450002,
1.5415631106399998,
5.881134528318
],
[
0.053258573745,
0,
7.335974611152
],
[
3.889776426255,
0,
3.407817611152
],
[
3.451855073085,
3.082633,
3.925297301704001
],
[
0.49117992691499984,
3.082633,
7.853454301704001
],
[
0.009222758865,
0,
5.988522484384
],
[
3.933812241135,
0,
2.060365484384
],
[
2.1031360083,
3.082633,
3.9263893293500005
],
[
1.8398989916999997,
3.082633,
7.854546329350001
]
] |
[
[
3.943035,
0,
2.414412595837992e-16
],
[
-3.7751366363960027e-16,
6.165266,
3.7751366363960027e-16
],
[
0,
0,
7.856314
]
] |
[
3,
3,
3,
3,
1,
1,
1,
1,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.935107
| 3.5253
| 0.000388
| 26
| 26
|
[
"Li",
"H",
"S"
] |
mp-864798
|
mp-864798
|
HfZnIr2
|
# generated using pymatgen
data_HfZnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46805077
_cell_length_b 4.46805077
_cell_length_c 4.46805077
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZnIr2
_chemical_formula_sum 'Hf1 Zn1 Ir2'
_cell_volume 63.07239187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_HfZnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31877800
_cell_length_b 6.31877800
_cell_length_c 6.31877800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZnIr2
_chemical_formula_sum 'Hf4 Zn4 Ir8'
_cell_volume 252.28956703
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf3 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
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.5796303148124133,
1.8240740885582463,
4.468050769999998
],
[
0,
0,
0
],
[
3.8694454722186213,
2.7361111328373693,
6.7020761549999985
],
[
1.2898151574062071,
0.9120370442791227,
2.234025385
]
] |
[
[
3.869445472218622,
0,
2.2340253849999994
],
[
1.2898151574062071,
3.6481481771164925,
2.234025385
],
[
0,
0,
4.468050769999999
]
] |
[
72,
30,
77,
77
] |
[
1,
1,
1
] | -0.743333
| 0
| 0
| 225
| 225
|
[
"Hf",
"Zn",
"Ir"
] |
mp-1226084
|
mp-1226084
|
CoNiSe4
|
# generated using pymatgen
data_CoNiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88243400
_cell_length_b 5.87472300
_cell_length_c 5.89815569
_cell_angle_alpha 89.31000414
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoNiSe4
_chemical_formula_sum 'Co2 Ni2 Se8'
_cell_volume 203.81173984
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Co Co1 1 0.50000000 0.00000000 0.50000000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.61986800 0.11965600 0.12827600 1
Se Se5 1 0.11986800 0.38034400 0.87172400 1
Se Se6 1 0.37263500 0.62822700 0.38146900 1
Se Se7 1 0.87263500 0.87177300 0.61853100 1
Se Se8 1 0.38013200 0.88034400 0.87172400 1
Se Se9 1 0.88013200 0.61965600 0.12827600 1
Se Se10 1 0.62736500 0.37177300 0.61853100 1
Se Se11 1 0.12736500 0.12822700 0.38146900 1
|
# generated using pymatgen
data_CoNiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87472300
_cell_length_b 5.88243400
_cell_length_c 5.89815569
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.68999586
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoNiSe4
_chemical_formula_sum 'Co2 Ni2 Se8'
_cell_volume 203.81173985
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.0
Co Co1 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.11965600 0.61986800 0.87172400 1.0
Se Se5 1 0.38034400 0.11986800 0.12827600 1.0
Se Se6 1 0.62822700 0.37263500 0.61853100 1.0
Se Se7 1 0.87177300 0.87263500 0.38146900 1.0
Se Se8 1 0.88034400 0.38013200 0.12827600 1.0
Se Se9 1 0.61965600 0.88013200 0.87172400 1.0
Se Se10 1 0.37177300 0.62736500 0.38146900 1.0
Se Se11 1 0.12822700 0.12736500 0.61853100 1.0
|
[
[
2.9371485047791013,
5.882434,
2.913704937908006
],
[
-1.8009759923238903e-16,
2.941217,
2.949077845
],
[
0,
0,
0
],
[
2.9371485047791017,
2.941217,
5.862782782908006
],
[
0.7028948829756961,
3.6463325987119997,
5.133098709567561
],
[
2.2342536218034055,
0.7051155987120001,
0.7296840733404454
],
[
3.6903919874237214,
2.19200079359,
3.6037477064840253
],
[
5.121053526913583,
5.13321779359,
2.1882892622399917
],
[
5.171402126582507,
2.2361014012880003,
0.6943111662484511
],
[
3.6400433877547975,
5.177318401288,
5.0977258024755665
],
[
2.183905022134481,
3.6904332064100003,
2.2236621693319867
],
[
0.7532434826446198,
0.74921620641,
3.6391206135760203
]
] |
[
[
5.874297009558203,
0,
-0.0707458141839887
],
[
-3.6019519846477806e-16,
5.882434,
3.6019519846477806e-16
],
[
0,
0,
5.89815569
]
] |
[
27,
27,
28,
28,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.573273
| 0
| 0.010319
| 14
| 14
|
[
"Co",
"Ni",
"Se"
] |
mp-14088
|
mp-14088
|
Rb2PdF6
|
# generated using pymatgen
data_Rb2PdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21071968
_cell_length_b 6.21071968
_cell_length_c 6.21071968
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PdF6
_chemical_formula_sum 'Rb2 Pd1 F6'
_cell_volume 169.39897776
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.77752500 0.77752500 0.22247500 1
F F4 1 0.77752500 0.22247500 0.77752500 1
F F5 1 0.22247500 0.77752500 0.22247500 1
F F6 1 0.22247500 0.22247500 0.77752500 1
F F7 1 0.22247500 0.77752500 0.77752500 1
F F8 1 0.77752500 0.22247500 0.22247500 1
|
# generated using pymatgen
data_Rb2PdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78328400
_cell_length_b 8.78328400
_cell_length_c 8.78328400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PdF6
_chemical_formula_sum 'Rb8 Pd4 F24'
_cell_volume 677.59591184
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.50000000 0.00000000 1.0
F F12 1 0.77752500 0.00000000 0.00000000 1.0
F F13 1 0.00000000 0.50000000 0.27752500 1.0
F F14 1 0.00000000 0.50000000 0.72247500 1.0
F F15 1 0.72247500 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.77752500 0.00000000 1.0
F F17 1 0.00000000 0.22247500 0.00000000 1.0
F F18 1 0.77752500 0.50000000 0.50000000 1.0
F F19 1 0.00000000 0.00000000 0.77752500 1.0
F F20 1 0.00000000 0.00000000 0.22247500 1.0
F F21 1 0.72247500 0.00000000 0.50000000 1.0
F F22 1 0.00000000 0.27752500 0.50000000 1.0
F F23 1 0.00000000 0.72247500 0.50000000 1.0
F F24 1 0.27752500 0.00000000 0.50000000 1.0
F F25 1 0.50000000 0.50000000 0.77752500 1.0
F F26 1 0.50000000 0.50000000 0.22247500 1.0
F F27 1 0.22247500 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.77752500 0.50000000 1.0
F F29 1 0.50000000 0.22247500 0.50000000 1.0
F F30 1 0.27752500 0.50000000 0.00000000 1.0
F F31 1 0.50000000 0.00000000 0.27752500 1.0
F F32 1 0.50000000 0.00000000 0.72247500 1.0
F F33 1 0.22247500 0.00000000 0.00000000 1.0
F F34 1 0.50000000 0.27752500 0.00000000 1.0
F F35 1 0.50000000 0.72247500 0.00000000 1.0
|
[
[
1.7928803395546535,
1.2677578459551364,
3.105359840000002
],
[
5.378641018663959,
3.8032735378654063,
9.31607952
],
[
0,
0,
0
],
[
5.576037144048927,
3.9428536767050675,
6.210719680000001
],
[
4.5808989115791166,
1.1281777071154748,
4.487089700808
],
[
2.590622446639496,
3.9428536767050675,
7.934349659192001
],
[
1.5954842141696859,
1.1281777071154753,
6.2107196799999995
],
[
4.5808989115791166,
1.1281777071154764,
7.934349659192
],
[
2.5906224466394954,
3.9428536767050666,
4.487089700808001
]
] |
[
[
5.37864101866396,
0,
3.1053598399999993
],
[
1.7928803395546522,
5.071031383820541,
3.1053598400000006
],
[
0,
0,
6.2107196799999995
]
] |
[
37,
37,
46,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.402988
| 2.3181
| 0
| 225
| 225
|
[
"Rb",
"Pd",
"F"
] |
mp-755067
|
mp-755067
|
Cr4OF11
|
# generated using pymatgen
data_Cr4OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10184700
_cell_length_b 7.30022652
_cell_length_c 5.37208209
_cell_angle_alpha 94.22211716
_cell_angle_beta 89.99997881
_cell_angle_gamma 89.99995449
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4OF11
_chemical_formula_sum 'Cr4 O1 F11'
_cell_volume 199.53826277
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99873200 0.49974000 0.99969200 1
Cr Cr1 1 0.99873200 0.00026300 0.00030300 1
Cr Cr2 1 0.50234200 0.51048100 0.49995700 1
Cr Cr3 1 0.50234200 0.98951800 0.50004300 1
O O4 1 0.62035500 0.74999800 0.49999900 1
F F5 1 0.87078200 0.75000200 0.00000100 1
F F6 1 0.39246200 0.25000200 0.49999900 1
F F7 1 0.12440200 0.25000300 0.00000000 1
F F8 1 0.80767200 0.05877400 0.30855700 1
F F9 1 0.80766900 0.44122500 0.69144200 1
F F10 1 0.69012000 0.44033800 0.19108500 1
F F11 1 0.69012700 0.05966000 0.80891900 1
F F12 1 0.30768100 0.93892000 0.19117700 1
F F13 1 0.30767400 0.56107700 0.80882000 1
F F14 1 0.18945600 0.56031900 0.30925300 1
F F15 1 0.18945500 0.93967900 0.69075100 1
|
# generated using pymatgen
data_Cr4OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37208209
_cell_length_b 5.10184700
_cell_length_c 7.30022652
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.22211716
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4OF11
_chemical_formula_sum 'Cr4 O1 F11'
_cell_volume 199.53826271
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99969300 0.00126800 0.74974200 1.0
Cr Cr1 1 0.00030700 0.00126800 0.25025800 1.0
Cr Cr2 1 0.49995800 0.49765800 0.76048300 1.0
Cr Cr3 1 0.50004200 0.49765800 0.23951700 1.0
O O4 1 0.50000000 0.37964500 0.00000000 1.0
F F5 1 0.00000000 0.12921800 0.00000000 1.0
F F6 1 0.50000000 0.60753800 0.50000000 1.0
F F7 1 0.00000000 0.87559800 0.50000000 1.0
F F8 1 0.30855800 0.19232800 0.30877600 1.0
F F9 1 0.69144200 0.19232800 0.69122400 1.0
F F10 1 0.19108600 0.30988000 0.69034000 1.0
F F11 1 0.80891400 0.30988000 0.30966000 1.0
F F12 1 0.19117800 0.69231900 0.18892200 1.0
F F13 1 0.80882200 0.69231900 0.81107800 1.0
F F14 1 0.30925400 0.81054400 0.81032100 1.0
F F15 1 0.69074600 0.81054400 0.18967900 1.0
|
[
[
0.006469142704687835,
0.0016501109137674098,
3.651889507038291
],
[
0.006471442237350337,
5.355879643376875,
6.902916679868427
],
[
2.5389761248934075,
2.678981856015476,
3.3758297330608693
],
[
2.5389761246955276,
2.678521110760333,
-0.12121486456400854
],
[
1.9368918547859582,
2.6787568408908706,
1.6273175108433449
],
[
0.6592527665820268,
5.357497609272842,
1.429533223556931
],
[
3.0995670731565923,
2.6787568408908706,
5.277402493449427
],
[
4.467167029504591,
9.538941611472842e-20,
5.4751515375882756
],
[
0.9812296207835355,
3.704407923856366,
6.597691355020962
],
[
0.9812440453296833,
1.6531004004224101,
3.9571471633435817
],
[
1.5809622096231974,
4.333764512369454,
3.765726881078792
],
[
1.580925075096138,
1.0237170243944886,
6.789121867754346
],
[
3.5321074742438956,
4.33327162209651,
0.12600327897226696
],
[
3.5321417660143153,
1.0242474171881992,
3.1286265811628535
],
[
4.135273064133086,
3.7006791017914895,
2.9365770250708967
],
[
4.1352772881766375,
1.6568024349724522,
0.3180492615699589
]
] |
[
[
5.101846999998391,
0,
0.000004052393719189579
],
[
0.0000023009385359477303,
5.357502966775809,
-0.3955097251419662
],
[
0,
0,
7.30022652
]
] |
[
24,
24,
24,
24,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.880992
| 0.7999
| 0.037097
| 3
| 3
|
[
"Cr",
"F",
"O"
] |
mp-1205785
|
mp-1205785
|
LuMn2SiC
|
# generated using pymatgen
data_LuMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63652900
_cell_length_b 5.58296183
_cell_length_c 6.95767100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.00684271
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMn2SiC
_chemical_formula_sum 'Lu2 Mn4 Si2 C2'
_cell_volume 133.55735366
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45709600 0.91419100 0.25000000 1
Lu Lu1 1 0.54290400 0.08580900 0.75000000 1
Mn Mn2 1 0.16782100 0.33564100 0.06055000 1
Mn Mn3 1 0.83217900 0.66435900 0.93945000 1
Mn Mn4 1 0.83217900 0.66435900 0.56055000 1
Mn Mn5 1 0.16782100 0.33564100 0.43945000 1
Si Si6 1 0.73634400 0.47268800 0.25000000 1
Si Si7 1 0.26365600 0.52731200 0.75000000 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LuMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63652900
_cell_length_b 10.55715401
_cell_length_c 6.95767100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMn2SiC
_chemical_formula_sum 'Lu4 Mn8 Si4 C4'
_cell_volume 267.11470749
_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 0.00000000 0.45709500 0.25000000 1.0
Lu Lu1 1 0.50000000 0.04290500 0.75000000 1.0
Lu Lu2 1 0.50000000 0.95709500 0.25000000 1.0
Lu Lu3 1 0.00000000 0.54290500 0.75000000 1.0
Mn Mn4 1 0.00000000 0.16782000 0.06055000 1.0
Mn Mn5 1 0.50000000 0.33218000 0.93945000 1.0
Mn Mn6 1 0.50000000 0.33218000 0.56055000 1.0
Mn Mn7 1 0.00000000 0.16782000 0.43945000 1.0
Mn Mn8 1 0.50000000 0.66782000 0.06055000 1.0
Mn Mn9 1 0.00000000 0.83218000 0.93945000 1.0
Mn Mn10 1 0.00000000 0.83218000 0.56055000 1.0
Mn Mn11 1 0.50000000 0.66782000 0.43945000 1.0
Si Si12 1 0.50000000 0.23634350 0.25000000 1.0
Si Si13 1 0.00000000 0.26365650 0.75000000 1.0
Si Si14 1 0.00000000 0.73634350 0.25000000 1.0
Si Si15 1 0.50000000 0.76365650 0.75000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
C C18 1 0.50000000 0.50000000 0.00000000 1.0
C C19 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0.0000013599772483448065,
4.82562758926745,
1.7394177500000005
],
[
1.8182626387191383,
0.45294941408026396,
5.21825325
],
[
0.0000016500064537730303,
1.77170686398063,
0.4212869790500002
],
[
1.8182623486899325,
3.506870139367084,
6.536384020950001
],
[
1.8182623486899325,
3.506870139367084,
3.9001224790500006
],
[
0.0000016500064537730303,
1.77170686398063,
3.05754852095
],
[
1.8182642630397974,
2.495120006558424,
1.7394177500000003
],
[
-2.6434341099872514e-7,
2.7834569967892895,
5.218253250000001
],
[
0,
0,
0
],
[
0,
0,
3.4788355
]
] |
[
[
3.636529,
0,
2.2267317999282624e-16
],
[
-1.8182650013036135,
5.2785770033477135,
3.418578167435675e-16
],
[
0,
0,
6.957671
]
] |
[
71,
71,
25,
25,
25,
25,
14,
14,
6,
6
] |
[
1,
1,
1
] | -0.511297
| 0
| 0
| 63
| 63
|
[
"C",
"Lu",
"Mn",
"Si"
] |
mp-773102
|
mp-773102
|
Ce4YO9
|
# generated using pymatgen
data_Ce4YO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33852095
_cell_length_b 10.33852095
_cell_length_c 10.33852095
_cell_angle_alpha 158.69885267
_cell_angle_beta 149.00484876
_cell_angle_gamma 37.91764808
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4YO9
_chemical_formula_sum 'Ce4 Y1 O9'
_cell_volume 206.43890931
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20230800 0.19861200 0.00369600 1
Ce Ce1 1 0.40535200 0.39425900 0.01109300 1
Ce Ce2 1 0.61683400 0.60574100 0.01109300 1
Ce Ce3 1 0.80508300 0.80138800 0.00369600 1
Y Y4 1 0.95120600 0.00000000 0.95120600 1
O O5 1 0.06057200 0.30348400 0.75708800 1
O O6 1 0.16952000 0.91725600 0.25226400 1
O O7 1 0.33500800 0.08274400 0.25226400 1
O O8 1 0.55361400 0.29771700 0.25589700 1
O O9 1 0.45360400 0.69651600 0.75708800 1
O O10 1 0.64300800 0.89542400 0.74758400 1
O O11 1 0.74355300 0.50000000 0.24355300 1
O O12 1 0.95818100 0.70228300 0.25589700 1
O O13 1 0.85216000 0.10457600 0.74758400 1
|
# generated using pymatgen
data_Ce4YO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82150800
_cell_length_b 5.52485600
_cell_length_c 19.55536000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4YO9
_chemical_formula_sum 'Ce8 Y2 O18'
_cell_volume 412.87781833
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50369600 0.30138800 1.0
Ce Ce1 1 0.50000000 0.51109300 0.10574100 1.0
Ce Ce2 1 0.00000000 0.01109300 0.39425900 1.0
Ce Ce3 1 0.00000000 0.00369600 0.19861200 1.0
Ce Ce4 1 0.00000000 0.00369600 0.80138800 1.0
Ce Ce5 1 0.00000000 0.01109300 0.60574100 1.0
Ce Ce6 1 0.50000000 0.51109300 0.89425900 1.0
Ce Ce7 1 0.50000000 0.50369600 0.69861200 1.0
Y Y8 1 0.00000000 0.95120600 0.00000000 1.0
Y Y9 1 0.50000000 0.45120600 0.50000000 1.0
O O10 1 0.50000000 0.25708800 0.19651600 1.0
O O11 1 0.00000000 0.25226400 0.08274400 1.0
O O12 1 0.50000000 0.75226400 0.41725600 1.0
O O13 1 0.50000000 0.75589700 0.20228300 1.0
O O14 1 0.00000000 0.75708800 0.30348400 1.0
O O15 1 0.00000000 0.74758400 0.10457600 1.0
O O16 1 0.50000000 0.74355300 0.00000000 1.0
O O17 1 0.00000000 0.25589700 0.29771700 1.0
O O18 1 0.50000000 0.24758400 0.39542400 1.0
O O19 1 0.00000000 0.75708800 0.69651600 1.0
O O20 1 0.50000000 0.75226400 0.58274400 1.0
O O21 1 0.00000000 0.25226400 0.91725600 1.0
O O22 1 0.00000000 0.25589700 0.70228300 1.0
O O23 1 0.50000000 0.25708800 0.80348400 1.0
O O24 1 0.50000000 0.24758400 0.60457600 1.0
O O25 1 0.00000000 0.24355300 0.50000000 1.0
O O26 1 0.50000000 0.75589700 0.79771700 1.0
O O27 1 0.00000000 0.74758400 0.89542400 1.0
|
[
[
2.7882982847786626,
4.2411200782760705,
4.4882269930362915
],
[
2.109880631259604,
3.1615881471880236,
0.8807479784448541
],
[
1.3743344269015827,
2.0371935733500264,
7.308009422243719
],
[
0.6918131780939061,
1.0363227941327446,
3.678699242619819
],
[
-0.013546068458113292,
0.2594249573762844,
-0.07203108224557828
],
[
2.3550849158569522,
4.994693381524113,
2.1846192822754387
],
[
0.08020365063357544,
4.415445312986354,
0.42648209912713775
],
[
3.260300485982133,
3.5355888276339247,
6.998093927353917
],
[
2.513620973089471,
2.373317805946834,
3.0276331655754083
],
[
0.9880976744310084,
2.905044862289871,
5.254199394562325
],
[
0.2936460674059984,
1.8980332496551686,
1.561459994233403
],
[
1.8066424939076837,
1.3634617380062277,
-0.7317177508247663
],
[
1.106514357592591,
0.22234070362173328,
5.883889250318852
],
[
3.3218770727213203,
0.7860266774298038,
7.325526806436281
]
] |
[
[
3.7556733395749218,
0,
-0.7062868789241195
],
[
-0.2776175033429,
5.316738889541415,
-1.4762282708033494
],
[
0,
0,
10.33852095
]
] |
[
58,
58,
58,
58,
39,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.9122
| 0
| 0.031004
| 44
| 44
|
[
"Ce",
"O",
"Y"
] |
mp-1104663
|
mp-1104663
|
Cs(MoSe)3
|
# generated using pymatgen
data_Cs(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10048696
_cell_length_b 10.10048696
_cell_length_c 4.53725000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999320
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(MoSe)3
_chemical_formula_sum 'Cs2 Mo6 Se6'
_cell_volume 400.87409780
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
Cs Cs1 1 0.66666700 0.33333300 0.75000000 1
Mo Mo2 1 0.13889200 0.16283300 0.25000000 1
Mo Mo3 1 0.86110800 0.83716700 0.75000000 1
Mo Mo4 1 0.83716700 0.97605900 0.25000000 1
Mo Mo5 1 0.02394100 0.86110800 0.25000000 1
Mo Mo6 1 0.97605900 0.13889200 0.75000000 1
Mo Mo7 1 0.16283300 0.02394100 0.75000000 1
Se Se8 1 0.95156200 0.27431400 0.25000000 1
Se Se9 1 0.04843800 0.72568600 0.75000000 1
Se Se10 1 0.72568600 0.67724800 0.25000000 1
Se Se11 1 0.32275200 0.04843800 0.25000000 1
Se Se12 1 0.67724800 0.95156200 0.75000000 1
Se Se13 1 0.27431400 0.32275200 0.75000000 1
|
# generated using pymatgen
data_Cs(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10048696
_cell_length_b 10.10048696
_cell_length_c 4.53725000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(MoSe)3
_chemical_formula_sum 'Cs2 Mo6 Se6'
_cell_volume 400.87407017
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.25000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.75000000 1.0
Mo Mo2 1 0.13889200 0.16283300 0.25000000 1.0
Mo Mo3 1 0.86110800 0.83716700 0.75000000 1.0
Mo Mo4 1 0.83716700 0.97605900 0.25000000 1.0
Mo Mo5 1 0.02394100 0.86110800 0.25000000 1.0
Mo Mo6 1 0.97605900 0.13889200 0.75000000 1.0
Mo Mo7 1 0.16283300 0.02394100 0.75000000 1.0
Se Se8 1 0.95156200 0.27431400 0.25000000 1.0
Se Se9 1 0.04843800 0.72568600 0.75000000 1.0
Se Se10 1 0.72568600 0.67724800 0.25000000 1.0
Se Se11 1 0.32275200 0.04843800 0.25000000 1.0
Se Se12 1 0.67724800 0.95156200 0.75000000 1.0
Se Se13 1 0.27431400 0.32275200 0.75000000 1.0
|
[
[
3.4029375000000024,
5.8315192648855705,
-6.920986128293077e-7
],
[
1.1343125000000012,
2.9157596324427866,
5.0502431339506915
],
[
3.402937500000003,
7.5323518367206255,
-4.106990198223958
],
[
1.1343125000000005,
1.21492706060773,
9.157232640076037
],
[
3.4029375000000006,
1.424345664688668,
0.5805303692247406
],
[
3.4029375000000033,
8.537860293247418,
3.5264577527033816
],
[
1.1343124999999996,
0.20941860408093904,
1.523784689148699
],
[
1.134312500000003,
7.322933232639687,
4.469712072627341
],
[
3.4029375,
0.4237006952287907,
3.0153286233438683
],
[
1.1343125000000032,
8.323578202099565,
2.034913818508212
],
[
3.402937500000001,
2.399501063441731,
8.22588679788029
],
[
3.4029375000000024,
5.924077138657835,
3.9095139806279184
],
[
1.1343125000000012,
2.8232017586705216,
1.1407284612241633
],
[
1.134312500000002,
6.347777833886625,
-3.175644356028211
]
] |
[
[
4.53725,
0,
2.778264344715664e-16
],
[
3.3489558187095583e-15,
8.747278897328355,
-5.0502445181479185
],
[
0,
0,
10.10048696
]
] |
[
55,
55,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.928307
| 0.4913
| 0
| 176
| 176
|
[
"Cs",
"Mo",
"Se"
] |
mp-28220
|
mp-28220
|
HfFeCl6
|
# generated using pymatgen
data_HfFeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36160565
_cell_length_b 6.36160565
_cell_length_c 12.87187700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999635
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfFeCl6
_chemical_formula_sum 'Hf2 Fe2 Cl12'
_cell_volume 451.13447541
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.33333300 0.66666700 0.25000000 1
Hf Hf1 1 0.66666700 0.33333300 0.75000000 1
Fe Fe2 1 0.00000000 0.00000000 0.25000000 1
Fe Fe3 1 0.00000000 0.00000000 0.75000000 1
Cl Cl4 1 0.66434000 0.96843400 0.13993500 1
Cl Cl5 1 0.03156600 0.69590600 0.13993500 1
Cl Cl6 1 0.30409400 0.33566000 0.13993500 1
Cl Cl7 1 0.03156600 0.33566000 0.36006500 1
Cl Cl8 1 0.33566000 0.30409400 0.63993500 1
Cl Cl9 1 0.69590600 0.03156600 0.63993500 1
Cl Cl10 1 0.96843400 0.66434000 0.63993500 1
Cl Cl11 1 0.69590600 0.66434000 0.86006500 1
Cl Cl12 1 0.96843400 0.30409400 0.86006500 1
Cl Cl13 1 0.33566000 0.03156600 0.86006500 1
Cl Cl14 1 0.66434000 0.69590600 0.36006500 1
Cl Cl15 1 0.30409400 0.96843400 0.36006500 1
|
# generated using pymatgen
data_HfFeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36160565
_cell_length_b 6.36160565
_cell_length_c 12.87187700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfFeCl6
_chemical_formula_sum 'Hf2 Fe2 Cl12'
_cell_volume 451.13445892
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.33333333 0.66666667 0.25000000 1.0
Hf Hf1 1 0.66666667 0.33333333 0.75000000 1.0
Fe Fe2 1 0.00000000 0.00000000 0.25000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.75000000 1.0
Cl Cl4 1 0.66434000 0.96843400 0.13993500 1.0
Cl Cl5 1 0.03156600 0.69590600 0.13993500 1.0
Cl Cl6 1 0.30409400 0.33566000 0.13993500 1.0
Cl Cl7 1 0.03156600 0.33566000 0.36006500 1.0
Cl Cl8 1 0.33566000 0.30409400 0.63993500 1.0
Cl Cl9 1 0.69590600 0.03156600 0.63993500 1.0
Cl Cl10 1 0.96843400 0.66434000 0.63993500 1.0
Cl Cl11 1 0.69590600 0.66434000 0.86006500 1.0
Cl Cl12 1 0.96843400 0.30409400 0.86006500 1.0
Cl Cl13 1 0.33566000 0.03156600 0.86006500 1.0
Cl Cl14 1 0.66434000 0.69590600 0.36006500 1.0
Cl Cl15 1 0.30409400 0.96843400 0.36006500 1.0
|
[
[
3.180803000484034,
1.8364373334809532,
9.65390775
],
[
1.244870650971265e-15,
3.6728746669619063,
3.217969250000001
],
[
0,
0,
9.65390775
],
[
0,
0,
3.21796925
],
[
1.1680735626557504,
1.6753487234626712,
11.070650892005
],
[
4.047660880599947,
3.6600563343742087,
11.070650892005002
],
[
4.326674558196404,
0.17390694260597964,
11.070650892005
],
[
5.193532438312317,
1.6753487234626707,
8.237164607995
],
[
1.1458715577123713,
5.335405057836879,
4.634712392005001
],
[
0.8668578801159136,
1.8492556660686497,
4.634712392005
],
[
-2.0127294378282827,
3.8339632769801875,
4.634712392005001
],
[
-1.1458715577123697,
5.335405057836879,
1.8012261079950014
],
[
-0.8668578801159116,
1.8492556660686497,
1.8012261079950005
],
[
2.0127294378282845,
3.833963276980188,
1.8012261079950005
],
[
2.0349314427716627,
0.17390694260597975,
8.237164607995
],
[
2.3139451203681203,
3.6600563343742096,
8.237164607995
]
] |
[
[
6.361606000968067,
0,
1.8020963124997698e-15
],
[
-3.1808030004840324,
5.509312000442859,
3.8953599983551086e-16
],
[
0,
0,
12.871877
]
] |
[
72,
72,
26,
26,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.869194
| 0.8675
| 0.005522
| 163
| 163
|
[
"Cl",
"Fe",
"Hf"
] |
mp-978989
|
mp-978989
|
Tc7B3
|
# generated using pymatgen
data_Tc7B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51703005
_cell_length_b 7.51703005
_cell_length_c 4.86651300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000045
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc7B3
_chemical_formula_sum 'Tc14 B6'
_cell_volume 238.14479316
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 1 0.54564700 0.45435300 0.04891500 1
Tc Tc1 1 0.45435300 0.54564700 0.54891500 1
Tc Tc2 1 0.54564700 0.09129300 0.04891500 1
Tc Tc3 1 0.90870700 0.45435300 0.04891500 1
Tc Tc4 1 0.09129300 0.54564700 0.54891500 1
Tc Tc5 1 0.45435300 0.90870700 0.54891500 1
Tc Tc6 1 0.12364100 0.87635900 0.25431500 1
Tc Tc7 1 0.87635900 0.12364100 0.75431500 1
Tc Tc8 1 0.12364100 0.24728200 0.25431500 1
Tc Tc9 1 0.75271800 0.87635900 0.25431500 1
Tc Tc10 1 0.24728200 0.12364100 0.75431500 1
Tc Tc11 1 0.87635900 0.75271800 0.75431500 1
Tc Tc12 1 0.33333300 0.66666700 0.08282900 1
Tc Tc13 1 0.66666700 0.33333300 0.58282900 1
B B14 1 0.81055800 0.62111600 0.33982000 1
B B15 1 0.18944200 0.81055800 0.83982000 1
B B16 1 0.81055800 0.18944200 0.33982000 1
B B17 1 0.37888400 0.18944200 0.33982000 1
B B18 1 0.62111600 0.81055800 0.83982000 1
B B19 1 0.18944200 0.37888400 0.83982000 1
|
# generated using pymatgen
data_Tc7B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51703005
_cell_length_b 7.51703005
_cell_length_c 4.86651300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc7B3
_chemical_formula_sum 'Tc14 B6'
_cell_volume 238.14479417
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 1 0.54564700 0.45435300 0.04891500 1.0
Tc Tc1 1 0.45435300 0.54564700 0.54891500 1.0
Tc Tc2 1 0.54564700 0.09129400 0.04891500 1.0
Tc Tc3 1 0.90870600 0.45435300 0.04891500 1.0
Tc Tc4 1 0.09129400 0.54564700 0.54891500 1.0
Tc Tc5 1 0.45435300 0.90870600 0.54891500 1.0
Tc Tc6 1 0.12364100 0.87635900 0.25431500 1.0
Tc Tc7 1 0.87635900 0.12364100 0.75431500 1.0
Tc Tc8 1 0.12364100 0.24728200 0.25431500 1.0
Tc Tc9 1 0.75271800 0.87635900 0.25431500 1.0
Tc Tc10 1 0.24728200 0.12364100 0.75431500 1.0
Tc Tc11 1 0.87635900 0.75271800 0.75431500 1.0
Tc Tc12 1 0.33333333 0.66666667 0.08282900 1.0
Tc Tc13 1 0.66666667 0.33333333 0.58282900 1.0
B B14 1 0.81055800 0.62111600 0.33982000 1.0
B B15 1 0.18944200 0.81055800 0.83982000 1.0
B B16 1 0.81055800 0.18944200 0.33982000 1.0
B B17 1 0.37888400 0.18944200 0.33982000 1.0
B B18 1 0.62111600 0.81055800 0.83982000 1.0
B B19 1 0.18944200 0.37888400 0.83982000 1.0
|
[
[
4.628467516605001,
2.9578102939264728,
5.123077754692063
],
[
2.1952110166050014,
3.552128660865227,
-1.364562678563121
],
[
4.628467516605001,
2.9578102939264728,
2.393944824739063
],
[
4.628467516605,
0.5943118569997985,
3.758511271152689
],
[
2.1952110166050023,
5.915627097791901,
0.000003804976252654128
],
[
2.1952110166050005,
3.552128660865227,
1.364570251389879
],
[
3.628885746405002,
5.7050435924823,
2.364395401189234
],
[
1.1956292464050005,
0.8048953623094,
1.394119674939708
],
[
3.628885746405002,
5.7050435924823,
-2.364395311574616
],
[
3.6288857464050004,
1.6097907246188015,
1.2643267773280503e-8
],
[
1.195629246405002,
4.900148230172899,
3.758515063485674
],
[
1.195629246405,
0.8048953623094,
6.122910387703557
],
[
4.463424594723002,
4.339959303194467,
3.408596117365714e-8
],
[
2.0301680947230007,
2.169979651597233,
3.7585150420429803
],
[
3.2127745523400004,
1.2332558554736495,
5.380968249587818
],
[
0.7795180523400015,
5.276683099318051,
1.6224532563448228
],
[
3.2127745523400004,
1.2332558554736495,
2.136061819784119
],
[
3.2127745523400013,
4.043427243844402,
3.758515056757003
],
[
0.779518052340001,
2.466511710947298,
1.9371938498659195e-8
],
[
0.7795180523400015,
5.276683099318052,
-1.622453173458877
]
] |
[
[
4.866513,
0,
2.9798797842294917e-16
],
[
2.492374851424073e-15,
6.509938954791701,
-3.758514973871058
],
[
0,
0,
7.517030049999999
]
] |
[
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.318541
| 0
| 0
| 186
| 186
|
[
"B",
"Tc"
] |
mp-1102065
|
mp-1102065
|
HoAl3
|
# generated using pymatgen
data_HoAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90684022
_cell_length_b 7.90684022
_cell_length_c 7.90684006
_cell_angle_alpha 45.83990805
_cell_angle_beta 45.83990805
_cell_angle_gamma 45.83990260
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAl3
_chemical_formula_sum 'Ho3 Al9'
_cell_volume 231.97005950
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.78182200 0.78182200 0.78182200 1
Ho Ho2 1 0.21817800 0.21817800 0.21817800 1
Al Al3 1 0.50000000 0.50000000 0.00000000 1
Al Al4 1 0.00000000 0.50000000 0.50000000 1
Al Al5 1 0.50000000 0.00000000 0.50000000 1
Al Al6 1 0.70398800 0.70398800 0.26131900 1
Al Al7 1 0.26131900 0.70398800 0.70398800 1
Al Al8 1 0.70398800 0.26131900 0.70398800 1
Al Al9 1 0.29601200 0.29601200 0.73868100 1
Al Al10 1 0.73868100 0.29601200 0.29601200 1
Al Al11 1 0.29601200 0.73868100 0.29601200 1
|
# generated using pymatgen
data_HoAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15855432
_cell_length_b 6.15855432
_cell_length_c 21.18678161
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAl3
_chemical_formula_sum 'Ho9 Al27'
_cell_volume 695.91015517
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.78182200 1.0
Ho Ho2 1 0.33333333 0.66666667 0.88484467 1.0
Ho Ho3 1 0.66666667 0.33333333 0.33333333 1.0
Ho Ho4 1 0.66666667 0.33333333 0.11515533 1.0
Ho Ho5 1 0.00000000 0.00000000 0.21817800 1.0
Ho Ho6 1 0.33333333 0.66666667 0.66666667 1.0
Ho Ho7 1 0.33333333 0.66666667 0.44848867 1.0
Ho Ho8 1 0.66666667 0.33333333 0.55151133 1.0
Al Al9 1 0.50000000 0.00000000 0.00000000 1.0
Al Al10 1 0.00000000 0.50000000 0.00000000 1.0
Al Al11 1 0.50000000 0.50000000 0.00000000 1.0
Al Al12 1 0.81422300 0.62844600 0.88976500 1.0
Al Al13 1 0.37155400 0.18577700 0.88976500 1.0
Al Al14 1 0.81422300 0.18577700 0.88976500 1.0
Al Al15 1 0.51911033 0.03822067 0.77690167 1.0
Al Al16 1 0.96177933 0.48088967 0.77690167 1.0
Al Al17 1 0.51911033 0.48088967 0.77690167 1.0
Al Al18 1 0.16666667 0.33333333 0.33333333 1.0
Al Al19 1 0.66666667 0.83333333 0.33333333 1.0
Al Al20 1 0.16666667 0.83333333 0.33333333 1.0
Al Al21 1 0.48088967 0.96177933 0.22309833 1.0
Al Al22 1 0.03822067 0.51911033 0.22309833 1.0
Al Al23 1 0.48088967 0.51911033 0.22309833 1.0
Al Al24 1 0.18577700 0.37155400 0.11023500 1.0
Al Al25 1 0.62844600 0.81422300 0.11023500 1.0
Al Al26 1 0.18577700 0.81422300 0.11023500 1.0
Al Al27 1 0.83333333 0.66666667 0.66666667 1.0
Al Al28 1 0.33333333 0.16666667 0.66666667 1.0
Al Al29 1 0.83333333 0.16666667 0.66666667 1.0
Al Al30 1 0.14755633 0.29511267 0.55643167 1.0
Al Al31 1 0.70488733 0.85244367 0.55643167 1.0
Al Al32 1 0.14755633 0.85244367 0.55643167 1.0
Al Al33 1 0.85244367 0.70488733 0.44356833 1.0
Al Al34 1 0.29511267 0.14755633 0.44356833 1.0
Al Al35 1 0.85244367 0.14755633 0.44356833 1.0
|
[
[
0,
0,
0
],
[
6.255707077053317,
4.04366283749824,
8.925565350598498
],
[
1.7457396423448541,
1.1284387885729628,
3.778107874452444
],
[
4.000723359699085,
2.5860508130356012,
2.398416582525469
],
[
5.165278835729388,
5.1721016260712025,
3.5976248737882033
],
[
1.1645554760303027,
2.5860508130356012,
1.1992082912627344
],
[
5.632922473095678,
3.6410974795346127,
5.991744528240181
],
[
4.601897257057962,
1.3515684248233004,
4.930039858070215
],
[
3.121955271304127,
3.641097479534614,
4.930039858070215
],
[
2.368524246302491,
1.5310041465365887,
6.711928696810758
],
[
3.3995494623402074,
3.820533201247902,
7.773633366980727
],
[
4.8794914480940434,
1.5310041465365891,
7.773633366980727
]
] |
[
[
5.6723357673375645,
0,
2.398416582525469
],
[
2.3291109520606055,
5.1721016260712025,
2.398416582525469
],
[
0,
0,
7.90684006
]
] |
[
67,
67,
67,
13,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.422171
| 0
| 0
| 166
| 166
|
[
"Al",
"Ho"
] |
mp-568588
|
mp-568588
|
NdTlSe2
|
# generated using pymatgen
data_NdTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16913530
_cell_length_b 8.16913530
_cell_length_c 8.16913498
_cell_angle_alpha 30.74601250
_cell_angle_beta 30.74601250
_cell_angle_gamma 30.74601138
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTlSe2
_chemical_formula_sum 'Nd1 Tl1 Se2'
_cell_volume 126.35114146
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
Se Se2 1 0.73666200 0.73666200 0.73666200 1
Se Se3 1 0.26333800 0.26333800 0.26333800 1
|
# generated using pymatgen
data_NdTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33130603
_cell_length_b 4.33130603
_cell_length_c 23.33092994
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTlSe2
_chemical_formula_sum 'Nd3 Tl3 Se6'
_cell_volume 379.05342240
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.66666667 0.33333333 0.33333333 1.0
Nd Nd2 1 0.33333333 0.66666667 0.66666667 1.0
Tl Tl3 1 0.66666667 0.33333333 0.83333333 1.0
Tl Tl4 1 0.33333333 0.66666667 0.16666667 1.0
Tl Tl5 1 1.00000000 1.00000000 0.50000000 1.0
Se Se6 1 0.00000000 0.00000000 0.73666200 1.0
Se Se7 1 0.33333333 0.66666667 0.93000467 1.0
Se Se8 1 0.66666667 0.33333333 0.06999533 1.0
Se Se9 1 0.00000000 0.00000000 0.26333800 1.0
Se Se10 1 0.33333333 0.66666667 0.40332867 1.0
Se Se11 1 0.66666667 0.33333333 0.59667133 1.0
|
[
[
0,
0,
0
],
[
3.0533265888285532,
1.8517310126368685,
5.23280454778824
],
[
4.49853934315924,
2.7281997424622024,
8.14545621701852
],
[
1.6081138344978674,
0.9752622828115356,
2.320152878557958
]
] |
[
[
4.1763337888139,
0,
1.14823705778824
],
[
1.9303193888432069,
3.703462025273738,
1.14823705778824
],
[
0,
0,
8.16913498
]
] |
[
60,
81,
34,
34
] |
[
1,
1,
1
] | -1.609351
| 1.4442
| 0
| 166
| 166
|
[
"Nd",
"Se",
"Tl"
] |
mp-1189209
|
mp-1189209
|
Ho2Te3
|
# generated using pymatgen
data_Ho2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.45707643
_cell_length_b 13.79882196
_cell_length_c 7.49956923
_cell_angle_alpha 79.52066473
_cell_angle_beta 69.80918532
_cell_angle_gamma 30.67014995
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Te3
_chemical_formula_sum 'Ho8 Te12'
_cell_volume 695.28666936
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.33272800 0.33272800 0.16727200 1
Ho Ho1 1 0.16727200 0.16727200 0.33272800 1
Ho Ho2 1 0.91727200 0.91727200 0.08272800 1
Ho Ho3 1 0.08272800 0.08272800 0.91727200 1
Ho Ho4 1 0.99994000 0.99994000 0.50006000 1
Ho Ho5 1 0.50006000 0.50006000 0.99994000 1
Ho Ho6 1 0.25006000 0.25006000 0.74994000 1
Ho Ho7 1 0.74994000 0.74994000 0.25006000 1
Te Te8 1 0.99740000 0.50260000 0.50260000 1
Te Te9 1 0.50260000 0.99740000 0.99740000 1
Te Te10 1 0.25260000 0.74740000 0.74740000 1
Te Te11 1 0.74740000 0.25260000 0.25260000 1
Te Te12 1 0.66596300 0.16816600 0.83309200 1
Te Te13 1 0.83309200 0.33277900 0.66596300 1
Te Te14 1 0.33277900 0.83309200 0.16816600 1
Te Te15 1 0.16816600 0.66596300 0.33277900 1
Te Te16 1 0.58403700 0.08183400 0.41690800 1
Te Te17 1 0.41690800 0.91722100 0.58403700 1
Te Te18 1 0.91722100 0.41690800 0.08183400 1
Te Te19 1 0.08183400 0.58403700 0.91722100 1
|
# generated using pymatgen
data_Ho2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67686200
_cell_length_b 12.23463200
_cell_length_c 26.19813000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Te3
_chemical_formula_sum 'Ho32 Te48'
_cell_volume 2781.14667905
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.25000000 0.33272800 1.0
Ho Ho1 1 0.25000000 0.25000000 0.16727200 1.0
Ho Ho2 1 0.50000000 0.00000000 0.41727200 1.0
Ho Ho3 1 0.00000000 0.00000000 0.08272800 1.0
Ho Ho4 1 0.25000000 0.75000000 0.49994000 1.0
Ho Ho5 1 0.25000000 0.75000000 0.00006000 1.0
Ho Ho6 1 0.00000000 0.00000000 0.25006000 1.0
Ho Ho7 1 0.50000000 0.00000000 0.24994000 1.0
Ho Ho8 1 0.25000000 0.75000000 0.83272800 1.0
Ho Ho9 1 0.25000000 0.75000000 0.66727200 1.0
Ho Ho10 1 0.50000000 0.50000000 0.91727200 1.0
Ho Ho11 1 0.00000000 0.50000000 0.58272800 1.0
Ho Ho12 1 0.25000000 0.25000000 0.99994000 1.0
Ho Ho13 1 0.25000000 0.25000000 0.50006000 1.0
Ho Ho14 1 0.00000000 0.50000000 0.75006000 1.0
Ho Ho15 1 0.50000000 0.50000000 0.74994000 1.0
Ho Ho16 1 0.75000000 0.25000000 0.83272800 1.0
Ho Ho17 1 0.75000000 0.25000000 0.66727200 1.0
Ho Ho18 1 0.00000000 0.00000000 0.91727200 1.0
Ho Ho19 1 0.50000000 0.00000000 0.58272800 1.0
Ho Ho20 1 0.75000000 0.75000000 0.99994000 1.0
Ho Ho21 1 0.75000000 0.75000000 0.50006000 1.0
Ho Ho22 1 0.50000000 0.00000000 0.75006000 1.0
Ho Ho23 1 0.00000000 0.00000000 0.74994000 1.0
Ho Ho24 1 0.75000000 0.75000000 0.33272800 1.0
Ho Ho25 1 0.75000000 0.75000000 0.16727200 1.0
Ho Ho26 1 0.00000000 0.50000000 0.41727200 1.0
Ho Ho27 1 0.50000000 0.50000000 0.08272800 1.0
Ho Ho28 1 0.75000000 0.25000000 0.49994000 1.0
Ho Ho29 1 0.75000000 0.25000000 0.00006000 1.0
Ho Ho30 1 0.50000000 0.50000000 0.25006000 1.0
Ho Ho31 1 0.00000000 0.50000000 0.24994000 1.0
Te Te32 1 0.00260000 0.75000000 0.25000000 1.0
Te Te33 1 0.49740000 0.75000000 0.25000000 1.0
Te Te34 1 0.74740000 0.00000000 0.00000000 1.0
Te Te35 1 0.25260000 0.00000000 0.00000000 1.0
Te Te36 1 0.00062900 0.24952750 0.41706450 1.0
Te Te37 1 0.49937100 0.24952750 0.08293550 1.0
Te Te38 1 0.50062900 0.75047250 0.08293550 1.0
Te Te39 1 0.99937100 0.75047250 0.41706450 1.0
Te Te40 1 0.74937100 0.00047250 0.33293550 1.0
Te Te41 1 0.75062900 0.00047250 0.16706450 1.0
Te Te42 1 0.24937100 0.99952750 0.16706450 1.0
Te Te43 1 0.25062900 0.99952750 0.33293550 1.0
Te Te44 1 0.00260000 0.25000000 0.75000000 1.0
Te Te45 1 0.49740000 0.25000000 0.75000000 1.0
Te Te46 1 0.74740000 0.50000000 0.50000000 1.0
Te Te47 1 0.25260000 0.50000000 0.50000000 1.0
Te Te48 1 0.00062900 0.74952750 0.91706450 1.0
Te Te49 1 0.49937100 0.74952750 0.58293550 1.0
Te Te50 1 0.50062900 0.25047250 0.58293550 1.0
Te Te51 1 0.99937100 0.25047250 0.91706450 1.0
Te Te52 1 0.74937100 0.50047250 0.83293550 1.0
Te Te53 1 0.75062900 0.50047250 0.66706450 1.0
Te Te54 1 0.24937100 0.49952750 0.66706450 1.0
Te Te55 1 0.25062900 0.49952750 0.83293550 1.0
Te Te56 1 0.50260000 0.75000000 0.75000000 1.0
Te Te57 1 0.99740000 0.75000000 0.75000000 1.0
Te Te58 1 0.24740000 0.00000000 0.50000000 1.0
Te Te59 1 0.75260000 0.00000000 0.50000000 1.0
Te Te60 1 0.50062900 0.24952750 0.91706450 1.0
Te Te61 1 0.99937100 0.24952750 0.58293550 1.0
Te Te62 1 0.00062900 0.75047250 0.58293550 1.0
Te Te63 1 0.49937100 0.75047250 0.91706450 1.0
Te Te64 1 0.24937100 0.00047250 0.83293550 1.0
Te Te65 1 0.25062900 0.00047250 0.66706450 1.0
Te Te66 1 0.74937100 0.99952750 0.66706450 1.0
Te Te67 1 0.75062900 0.99952750 0.83293550 1.0
Te Te68 1 0.50260000 0.25000000 0.25000000 1.0
Te Te69 1 0.99740000 0.25000000 0.25000000 1.0
Te Te70 1 0.24740000 0.50000000 0.00000000 1.0
Te Te71 1 0.75260000 0.50000000 0.00000000 1.0
Te Te72 1 0.50062900 0.74952750 0.41706450 1.0
Te Te73 1 0.99937100 0.74952750 0.08293550 1.0
Te Te74 1 0.00062900 0.25047250 0.08293550 1.0
Te Te75 1 0.49937100 0.25047250 0.41706450 1.0
Te Te76 1 0.24937100 0.50047250 0.33293550 1.0
Te Te77 1 0.25062900 0.50047250 0.16706450 1.0
Te Te78 1 0.74937100 0.49952750 0.16706450 1.0
Te Te79 1 0.75062900 0.49952750 0.33293550 1.0
|
[
[
0.14333211913862878,
5.6897556676303696,
7.59279390806471
],
[
-0.6177701824032188,
4.559249411393699,
3.4779714662603123
],
[
4.219477264891531,
6.267416924564377,
9.013354152312656
],
[
0.38055115077092344,
0.5652531281183356,
2.057411220902198
],
[
5.986978549505426,
3.4159250661381932,
11.751287344116069
],
[
3.6875163450840764,
0.0004099602031598556,
-0.680521972011377
],
[
1.1502831056205536,
1.7085774733738388,
6.218889008543707
],
[
3.4497453100419024,
5.124092579308873,
4.851876364671147
],
[
5.975294477329642,
3.3985700842043802,
4.860461486481701
],
[
3.699200417259859,
0.017764942136974615,
6.21030388562299
],
[
1.1619671777963365,
1.7259324553076536,
13.10971486617807
],
[
3.438061237866119,
5.106737597375059,
11.759872467036782
],
[
4.448053001931539,
1.1404272931531652,
10.37393795337264
],
[
5.216851151012791,
2.282364606387974,
0.696827418734149
],
[
0.1461885779840141,
5.68364726060327,
0.700259315028392
],
[
-0.6110358996034307,
4.558900945221011,
10.370506059294533
],
[
2.689208653194439,
3.9840752463588687,
7.596238399287132
],
[
1.920410504113188,
2.8421379331240577,
3.4745269739256224
],
[
4.216620806046147,
6.2735253315914745,
2.1070667853489757
],
[
0.37381686797113567,
0.5656015942910233,
8.963698587867977
]
] |
[
[
7.3744806867582735,
0,
-1.3640282945027373
],
[
-2.7744522710958184,
6.832670052682713,
-1.3640282922824063
],
[
0,
0,
13.79882196
]
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.650433
| 0.5308
| 0
| 70
| 70
|
[
"Ho",
"Te"
] |
mp-865606
|
mp-865606
|
CsTaGeS5
|
# generated using pymatgen
data_CsTaGeS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06244000
_cell_length_b 7.48602710
_cell_length_c 9.54044971
_cell_angle_alpha 67.34803584
_cell_angle_beta 77.48155292
_cell_angle_gamma 74.84189850
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTaGeS5
_chemical_formula_sum 'Cs2 Ta2 Ge2 S10'
_cell_volume 445.46649061
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60530800 0.35130100 0.31232100 1
Cs Cs1 1 0.39469200 0.64869900 0.68767900 1
Ta Ta2 1 0.23975300 0.02800100 0.00425600 1
Ta Ta3 1 0.76024700 0.97199900 0.99574400 1
Ge Ge4 1 0.97719100 0.70238000 0.37237100 1
Ge Ge5 1 0.02280900 0.29762000 0.62762900 1
S S6 1 0.07003400 0.76080000 0.01360900 1
S S7 1 0.43799500 0.21633400 0.03105800 1
S S8 1 0.69075300 0.86162500 0.28626900 1
S S9 1 0.21079500 0.88033200 0.28899200 1
S S10 1 0.07684900 0.39049700 0.36642000 1
S S11 1 0.92315100 0.60950300 0.63358000 1
S S12 1 0.78920500 0.11966800 0.71100800 1
S S13 1 0.30924700 0.13837500 0.71373100 1
S S14 1 0.56200500 0.78366600 0.96894200 1
S S15 1 0.92996600 0.23920000 0.98639100 1
|
# generated using pymatgen
data_CsTaGeS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06244000
_cell_length_b 7.48602710
_cell_length_c 9.54044971
_cell_angle_alpha 67.34803584
_cell_angle_beta 77.48155292
_cell_angle_gamma 74.84189850
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTaGeS5
_chemical_formula_sum 'Cs2 Ta2 Ge2 S10'
_cell_volume 445.46649025
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60530800 0.35130100 0.31232100 1.0
Cs Cs1 1 0.39469200 0.64869900 0.68767900 1.0
Ta Ta2 1 0.23975300 0.02800100 0.00425600 1.0
Ta Ta3 1 0.76024700 0.97199900 0.99574400 1.0
Ge Ge4 1 0.97719100 0.70238000 0.37237100 1.0
Ge Ge5 1 0.02280900 0.29762000 0.62762900 1.0
S S6 1 0.07003400 0.76080000 0.01360900 1.0
S S7 1 0.43799500 0.21633400 0.03105800 1.0
S S8 1 0.69075300 0.86162500 0.28626900 1.0
S S9 1 0.21079500 0.88033200 0.28899200 1.0
S S10 1 0.07684900 0.39049700 0.36642000 1.0
S S11 1 0.92315100 0.60950300 0.63358000 1.0
S S12 1 0.78920500 0.11966800 0.71100800 1.0
S S13 1 0.30924700 0.13837500 0.71373100 1.0
S S14 1 0.56200500 0.78366600 0.96894200 1.0
S S15 1 0.92996600 0.23920000 0.98639100 1.0
|
[
[
4.652844772873083,
2.37914174733054,
4.919135486929746
],
[
3.6066918827762797,
4.393232220664257,
9.035237948794665
],
[
1.691207806954744,
0.1896332434778223,
0.4883508603042254
],
[
6.568328848694619,
6.582740724516974,
13.466022575420183
],
[
7.69602864145792,
4.756780027640185,
7.0735224252445414
],
[
0.5635080141914431,
2.015593940354611,
6.880851010479868
],
[
1.5213420386661143,
5.152422114850442,
2.430516511768794
],
[
3.3150691154943455,
1.4650947499921863,
1.5905103030888674
],
[
5.938539523244765,
5.835246720173516,
6.27270918028645
],
[
2.65498515251847,
5.961937519992795,
5.617896905517124
],
[
1.0628657709069727,
2.644591717380064,
4.739299544079895
],
[
7.196670884742391,
4.127782250614732,
9.215073891644515
],
[
5.604551503130894,
0.8104364480020012,
8.336476530207285
],
[
2.3209971324045973,
0.9371272478212799,
7.681664255437959
],
[
4.944467540155017,
5.30727921800261,
12.363863132635542
],
[
6.7381946169832485,
1.6199518531443553,
11.523856923955615
]
] |
[
[
6.8945394662619774,
0,
1.5308116480338145
],
[
1.3649971893873856,
6.772373967994796,
2.8831120776905936
],
[
0,
0,
9.54044971
]
] |
[
55,
55,
73,
73,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.173061
| 1.0023
| 0
| 2
| 2
|
[
"Cs",
"Ge",
"S",
"Ta"
] |
mp-1102093
|
mp-1102093
|
EuI2
|
# generated using pymatgen
data_EuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93951100
_cell_length_b 8.44439500
_cell_length_c 12.45722100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuI2
_chemical_formula_sum 'Eu4 I8'
_cell_volume 519.60541223
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.87223100 0.82835000 1
Eu Eu1 1 0.75000000 0.62776900 0.32835000 1
Eu Eu2 1 0.25000000 0.12776900 0.17165000 1
Eu Eu3 1 0.25000000 0.37223100 0.67165000 1
I I4 1 0.25000000 0.12492600 0.89196200 1
I I5 1 0.25000000 0.37507400 0.39196200 1
I I6 1 0.75000000 0.87507400 0.10803800 1
I I7 1 0.75000000 0.62492600 0.60803800 1
I I8 1 0.25000000 0.62313400 0.87736300 1
I I9 1 0.25000000 0.87686600 0.37736300 1
I I10 1 0.75000000 0.37686600 0.12263700 1
I I11 1 0.75000000 0.12313400 0.62263700 1
|
# generated using pymatgen
data_EuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93951100
_cell_length_b 8.44439500
_cell_length_c 12.45722100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuI2
_chemical_formula_sum 'Eu4 I8'
_cell_volume 519.60541223
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.87223100 0.82835000 1.0
Eu Eu1 1 0.75000000 0.62776900 0.32835000 1.0
Eu Eu2 1 0.25000000 0.12776900 0.17165000 1.0
Eu Eu3 1 0.25000000 0.37223100 0.67165000 1.0
I I4 1 0.25000000 0.12492600 0.89196200 1.0
I I5 1 0.25000000 0.37507400 0.39196200 1.0
I I6 1 0.75000000 0.87507400 0.10803800 1.0
I I7 1 0.75000000 0.62492600 0.60803800 1.0
I I8 1 0.25000000 0.62313400 0.87736300 1.0
I I9 1 0.25000000 0.87686600 0.37736300 1.0
I I10 1 0.75000000 0.37686600 0.12263700 1.0
I I11 1 0.75000000 0.12313400 0.62263700 1.0
|
[
[
3.70463325,
7.3654630952449995,
10.31893901535
],
[
3.70463325,
5.301129404755001,
4.09032851535
],
[
1.23487775,
1.078931904755,
2.1382819846500003
],
[
1.2348777499999999,
3.143265595245,
8.36689248465
],
[
1.23487775,
1.0549244897699999,
11.111367757602
],
[
1.2348777499999999,
3.16727301023,
4.882757257602
],
[
3.70463325,
7.389470510230001,
1.3458532423980007
],
[
3.70463325,
5.2771219897699995,
7.574463742398001
],
[
1.2348777499999999,
5.26198963393,
10.929504788223001
],
[
1.2348777499999997,
7.40460286607,
4.700894288223001
],
[
3.7046332500000005,
3.18240536607,
1.5277162117770005
],
[
3.7046332500000005,
1.03979213393,
7.7563267117770005
]
] |
[
[
4.939511,
0,
3.024578167751571e-16
],
[
-5.170700653742957e-16,
8.444395,
5.170700653742957e-16
],
[
0,
0,
12.457221
]
] |
[
63,
63,
63,
63,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.873536
| 1.2303
| 0
| 62
| 62
|
[
"Eu",
"I"
] |
mp-1024991
|
mp-1024991
|
ErCu2
|
# generated using pymatgen
data_ErCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38952581
_cell_length_b 5.38952581
_cell_length_c 5.38952581
_cell_angle_alpha 133.06902155
_cell_angle_beta 102.57712526
_cell_angle_gamma 95.70274994
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCu2
_chemical_formula_sum 'Er2 Cu4'
_cell_volume 104.64653046
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20805500 0.45805500 0.75000000 1
Er Er1 1 0.79194500 0.54194500 0.25000000 1
Cu Cu2 1 0.38499600 0.83474100 0.55025500 1
Cu Cu3 1 0.61500400 0.16525900 0.44974500 1
Cu Cu4 1 0.21551400 0.16525900 0.05025500 1
Cu Cu5 1 0.78448600 0.83474100 0.94974500 1
|
# generated using pymatgen
data_ErCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29218200
_cell_length_b 6.74120199
_cell_length_c 7.23334799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCu2
_chemical_formula_sum 'Er4 Cu8'
_cell_volume 209.29306041
_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 0.75000000 0.45805500 1.0
Er Er1 1 0.00000000 0.25000000 0.54194500 1.0
Er Er2 1 0.50000000 0.25000000 0.95805500 1.0
Er Er3 1 0.50000000 0.75000000 0.04194500 1.0
Cu Cu4 1 0.50000000 0.05025500 0.33474100 1.0
Cu Cu5 1 0.50000000 0.94974500 0.66525900 1.0
Cu Cu6 1 0.00000000 0.05025500 0.16525900 1.0
Cu Cu7 1 0.00000000 0.94974500 0.83474100 1.0
Cu Cu8 1 0.00000000 0.55025500 0.83474100 1.0
Cu Cu9 1 0.00000000 0.44974500 0.16525900 1.0
Cu Cu10 1 0.50000000 0.55025500 0.66525900 1.0
Cu Cu11 1 0.50000000 0.44974500 0.33474100 1.0
|
[
[
2.337758059342772,
1.4397455872428162,
5.393707993091294
],
[
3.4295838237600265,
3.4918188760732756,
2.8785388551773505
],
[
4.596036659229633,
3.52860341540515,
5.580981920040809
],
[
1.171305223873164,
1.4029610479109418,
2.6912649282278336
],
[
2.27031236994419,
4.364414823776888,
5.549078311273985
],
[
3.497029513158608,
0.5671496395392039,
2.7231685369946588
]
] |
[
[
3.9372189108441744,
0,
1.709132393171925
],
[
1.8301229722586232,
4.931564463316091,
1.173588644809287
],
[
0,
0,
5.389525810287432
]
] |
[
68,
68,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.283235
| 0
| 0
| 74
| 74
|
[
"Er",
"Cu"
] |
mp-561310
|
mp-561310
|
NaLiCO3
|
# generated using pymatgen
data_NaLiCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41836170
_cell_length_b 8.41836170
_cell_length_c 3.40376100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999762
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiCO3
_chemical_formula_sum 'Na3 Li3 C3 O9'
_cell_volume 208.90308943
_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 0.34448200 0.34448200 0.50000000 1
Na Na1 1 0.00000000 0.65551800 0.50000000 1
Na Na2 1 0.65551800 0.00000000 0.50000000 1
Li Li3 1 0.71021100 0.71021100 0.00000000 1
Li Li4 1 0.28978900 0.00000000 0.00000000 1
Li Li5 1 0.00000000 0.28978900 0.00000000 1
C C6 1 0.66666700 0.33333300 0.00000000 1
C C7 1 0.33333300 0.66666700 0.00000000 1
C C8 1 0.00000000 0.00000000 0.50000000 1
O O9 1 0.84552400 0.84552400 0.50000000 1
O O10 1 0.23652200 0.74803000 0.00000000 1
O O11 1 0.48849300 0.25197000 0.00000000 1
O O12 1 0.15447600 0.00000000 0.50000000 1
O O13 1 0.00000000 0.15447600 0.50000000 1
O O14 1 0.74803000 0.23652200 0.00000000 1
O O15 1 0.51150700 0.76347800 0.00000000 1
O O16 1 0.25197000 0.48849300 0.00000000 1
O O17 1 0.76347800 0.51150700 0.00000000 1
|
# generated using pymatgen
data_NaLiCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41836170
_cell_length_b 8.41836170
_cell_length_c 3.40376100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiCO3
_chemical_formula_sum 'Na3 Li3 C3 O9'
_cell_volume 208.90308458
_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 0.34448200 0.34448200 0.50000000 1.0
Na Na1 1 0.00000000 0.65551800 0.50000000 1.0
Na Na2 1 0.65551800 0.00000000 0.50000000 1.0
Li Li3 1 0.71021100 0.71021100 0.00000000 1.0
Li Li4 1 0.28978900 0.00000000 0.00000000 1.0
Li Li5 1 0.00000000 0.28978900 0.00000000 1.0
C C6 1 0.66666667 0.33333333 0.00000000 1.0
C C7 1 0.33333333 0.66666667 0.00000000 1.0
C C8 1 0.00000000 0.00000000 0.50000000 1.0
O O9 1 0.84552400 0.84552400 0.50000000 1.0
O O10 1 0.23652200 0.74803000 0.00000000 1.0
O O11 1 0.48849200 0.25197000 0.00000000 1.0
O O12 1 0.15447600 0.00000000 0.50000000 1.0
O O13 1 0.00000000 0.15447600 0.50000000 1.0
O O14 1 0.74803000 0.23652200 0.00000000 1.0
O O15 1 0.51150800 0.76347800 0.00000000 1.0
O O16 1 0.25197000 0.48849200 0.00000000 1.0
O O17 1 0.76347800 0.51150800 0.00000000 1.0
|
[
[
1.7018805000000017,
4.7790639856726465,
5.65916768905295
],
[
1.7018805,
3.0237783516489144e-16,
5.518387624860599
],
[
1.7018805000000008,
2.511451279617774,
1.4499869332469408
],
[
3.4037610000000007,
2.112711128213245,
7.198587302899791
],
[
1.9823578848388137e-15,
5.1778041370771755,
2.989406325579398
],
[
3.403761,
8.230665515501477e-17,
2.4395486186813002
],
[
9.304079514580006e-16,
2.4301717550968074,
4.209180749053497
],
[
3.4037610000000016,
4.860343510193615,
-2.0189300750499336e-7
],
[
1.7018805,
0,
1.0421012534281485e-16
],
[
1.7018805000000004,
1.126209636121002,
7.768144232233965
],
[
3.403761000000002,
5.5661480137134,
1.0924421482359952
],
[
1.4277305400792822e-15,
3.729149591802907,
4.274199911685422
],
[
1.7018805000000023,
6.1643056291694185,
3.558963172957326
],
[
1.7018805,
4.448533867324752e-18,
1.3004348419692
],
[
7.033046745866174e-16,
1.8369911313952278,
3.0517149684754297
],
[
3.403761000000001,
3.5613656734875137,
0.0650274870166693
],
[
3.403761000000002,
5.453524133895194,
-1.1574576133894392
],
[
6.601858484842477e-16,
1.7243672515770212,
5.301614739457394
]
] |
[
[
3.403761,
0,
2.084202506856297e-16
],
[
2.7912238543740015e-15,
7.290515265290422,
-4.209181152839511
],
[
0,
0,
8.4183617
]
] |
[
11,
11,
11,
3,
3,
3,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.160561
| 4.3134
| 0.009368
| 189
| 189
|
[
"C",
"Li",
"Na",
"O"
] |
mp-1221909
|
mp-1221909
|
Mn2Cr3GaS8
|
# generated using pymatgen
data_Mn2Cr3GaS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19849742
_cell_length_b 7.19849742
_cell_length_c 7.19849725
_cell_angle_alpha 59.94379394
_cell_angle_beta 59.94379394
_cell_angle_gamma 59.94380280
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2Cr3GaS8
_chemical_formula_sum 'Mn2 Cr3 Ga1 S8'
_cell_volume 263.42476214
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37492800 0.37492800 0.37492800 1
Mn Mn1 1 0.62507200 0.62507200 0.62507200 1
Cr Cr2 1 0.50000000 0.00000000 0.00000000 1
Cr Cr3 1 0.00000000 0.00000000 0.50000000 1
Cr Cr4 1 0.00000000 0.50000000 0.00000000 1
Ga Ga5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.23916700 0.23916700 0.23916700 1
S S7 1 0.78109000 0.24222000 0.24222000 1
S S8 1 0.24222000 0.24222000 0.78109000 1
S S9 1 0.24222000 0.78109000 0.24222000 1
S S10 1 0.76083300 0.76083300 0.76083300 1
S S11 1 0.21891000 0.75778000 0.75778000 1
S S12 1 0.75778000 0.75778000 0.21891000 1
S S13 1 0.75778000 0.21891000 0.75778000 1
|
# generated using pymatgen
data_Mn2Cr3GaS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19238148
_cell_length_b 7.19238148
_cell_length_c 17.64013130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2Cr3GaS8
_chemical_formula_sum 'Mn6 Cr9 Ga3 S24'
_cell_volume 790.27432602
_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 0.66666667 0.33333333 0.70826133 1.0
Mn Mn1 1 0.66666667 0.33333333 0.95840533 1.0
Mn Mn2 1 0.33333333 0.66666667 0.04159467 1.0
Mn Mn3 1 0.33333333 0.66666667 0.29173867 1.0
Mn Mn4 1 0.00000000 0.00000000 0.37492800 1.0
Mn Mn5 1 0.00000000 0.00000000 0.62507200 1.0
Cr Cr6 1 0.66666667 0.83333333 0.83333333 1.0
Cr Cr7 1 0.16666667 0.33333333 0.83333333 1.0
Cr Cr8 1 0.16666667 0.83333333 0.83333333 1.0
Cr Cr9 1 0.33333333 0.16666667 0.16666667 1.0
Cr Cr10 1 0.83333333 0.66666667 0.16666667 1.0
Cr Cr11 1 0.83333333 0.16666667 0.16666667 1.0
Cr Cr12 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr13 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr14 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga15 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga16 1 0.66666667 0.33333333 0.33333333 1.0
Ga Ga17 1 0.33333333 0.66666667 0.66666667 1.0
S S18 1 0.33333333 0.66666667 0.90583367 1.0
S S19 1 0.02591333 0.51295667 0.75517667 1.0
S S20 1 0.48704333 0.97408667 0.75517667 1.0
S S21 1 0.48704333 0.51295667 0.75517667 1.0
S S22 1 0.00000000 0.00000000 0.76083300 1.0
S S23 1 0.30742000 0.15371000 0.91149000 1.0
S S24 1 0.84629000 0.69258000 0.91149000 1.0
S S25 1 0.84629000 0.15371000 0.91149000 1.0
S S26 1 0.00000000 0.00000000 0.23916700 1.0
S S27 1 0.69258000 0.84629000 0.08851000 1.0
S S28 1 0.15371000 0.30742000 0.08851000 1.0
S S29 1 0.15371000 0.84629000 0.08851000 1.0
S S30 1 0.66666667 0.33333333 0.09416633 1.0
S S31 1 0.97408667 0.48704333 0.24482333 1.0
S S32 1 0.51295667 0.02591333 0.24482333 1.0
S S33 1 0.51295667 0.48704333 0.24482333 1.0
S S34 1 0.66666667 0.33333333 0.57250033 1.0
S S35 1 0.35924667 0.17962333 0.42184333 1.0
S S36 1 0.82037667 0.64075333 0.42184333 1.0
S S37 1 0.82037667 0.17962333 0.42184333 1.0
S S38 1 0.33333333 0.66666667 0.42749967 1.0
S S39 1 0.64075333 0.82037667 0.57815667 1.0
S S40 1 0.17962333 0.35924667 0.57815667 1.0
S S41 1 0.17962333 0.82037667 0.57815667 1.0
|
[
[
3.115556650814827,
2.202096741015515,
8.994573626528961
],
[
5.194189889360426,
3.6712889250737475,
5.390193140212817
],
[
1.039599349157857,
2.9366928330446314,
5.395816004185445
],
[
0,
0,
3.599248625
],
[
3.11527392092977,
4.935321673130939e-19,
5.395816004185445
],
[
0,
0,
0
],
[
1.9874171507740952,
1.4047200296015707,
3.7522867961383315
],
[
3.1332046095226387,
4.587642809925662,
8.963971004796015
],
[
2.01278680696125,
1.422651476040141,
7.0277384775526945
],
[
5.3702421225041,
1.4226514760401408,
8.963971004796015
],
[
6.322329389401158,
4.468665636487692,
10.63247997060345
],
[
5.176541930652616,
1.2857428561636004,
5.420795761945766
],
[
6.296959733214005,
4.450734190049122,
7.357028289189085
],
[
2.939504417671154,
4.450734190049122,
5.420795761945764
]
] |
[
[
6.23054784185954,
0,
3.593134758370889
],
[
2.079198698315714,
5.873385666089263,
3.593134758370889
],
[
0,
0,
7.19849725
]
] |
[
25,
25,
24,
24,
24,
31,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.954273
| 0
| 0.022475
| 166
| 166
|
[
"Cr",
"Ga",
"Mn",
"S"
] |
mp-3161
|
mp-3161
|
LiAlSi
|
# generated using pymatgen
data_LiAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19912109
_cell_length_b 4.19912109
_cell_length_c 4.19912109
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAlSi
_chemical_formula_sum 'Li1 Al1 Si1'
_cell_volume 52.35524531
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Si Si2 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93845400
_cell_length_b 5.93845400
_cell_length_c 5.93845400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAlSi
_chemical_formula_sum 'Li4 Al4 Si4'
_cell_volume 209.42098078
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.00000000 0.50000000 0.00000000 1.0
Li Li2 1 0.50000000 0.00000000 0.00000000 1.0
Li Li3 1 0.50000000 0.50000000 0.50000000 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
Si Si8 1 0.75000000 0.75000000 0.25000000 1.0
Si Si9 1 0.75000000 0.25000000 0.75000000 1.0
Si Si10 1 0.25000000 0.75000000 0.75000000 1.0
Si Si11 1 0.25000000 0.25000000 0.25000000 1.0
|
[
[
2.424363691671334,
1.714284006443254,
4.199121089999999
],
[
0,
0,
0
],
[
1.2121818458356672,
0.8571420032216264,
2.0995605449999992
]
] |
[
[
3.6365455375070024,
0,
2.0995605449999997
],
[
1.2121818458356668,
3.428568012886507,
2.0995605449999997
],
[
0,
0,
4.199121089999999
]
] |
[
3,
13,
14
] |
[
1,
1,
1
] | -0.191266
| 0.1426
| 0
| 216
| 216
|
[
"Li",
"Al",
"Si"
] |
mp-12777
|
mp-12777
|
AlCu3
|
# generated using pymatgen
data_AlCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12733420
_cell_length_b 4.12733420
_cell_length_c 4.12733420
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCu3
_chemical_formula_sum 'Al1 Cu3'
_cell_volume 49.71574023
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.25000000 0.25000000 0.25000000 1
Cu Cu3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_AlCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83693200
_cell_length_b 5.83693200
_cell_length_c 5.83693200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCu3
_chemical_formula_sum 'Al4 Cu12'
_cell_volume 198.86296115
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.00000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.00000000 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu6 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu8 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.382917511405548,
1.6849771313230362,
4.1273342
],
[
3.574376267108323,
2.5274656969845535,
6.1910013
],
[
1.1914587557027743,
0.8424885656615175,
2.0636671
]
] |
[
[
3.574376267108323,
0,
2.0636671000000004
],
[
1.1914587557027745,
3.3699542626460715,
2.0636671000000004
],
[
0,
0,
4.1273342
]
] |
[
13,
29,
29,
29
] |
[
1,
1,
1
] | -0.164554
| 0
| 0.024885
| 225
| 225
|
[
"Al",
"Cu"
] |
mp-1224326
|
mp-1224326
|
Ge3Te2Se
|
# generated using pymatgen
data_Ge3Te2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16410996
_cell_length_b 4.16410996
_cell_length_c 10.22414800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999939
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge3Te2Se
_chemical_formula_sum 'Ge3 Te2 Se1'
_cell_volume 153.53314306
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.50000000 1
Ge Ge1 1 0.33333300 0.66666700 0.15613400 1
Ge Ge2 1 0.66666700 0.33333300 0.84386600 1
Te Te3 1 0.33333300 0.66666700 0.67014100 1
Te Te4 1 0.66666700 0.33333300 0.32985900 1
Se Se5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ge3Te2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16410996
_cell_length_b 4.16410996
_cell_length_c 10.22414800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge3Te2Se
_chemical_formula_sum 'Ge3 Te2 Se1'
_cell_volume 153.53314199
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge1 1 0.33333333 0.66666667 0.15613400 1.0
Ge Ge2 1 0.66666667 0.33333333 0.84386600 1.0
Te Te3 1 0.33333333 0.66666667 0.67014100 1.0
Te Te4 1 0.66666667 0.33333333 0.32985900 1.0
Se Se5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
5.112074
],
[
2.082054999196852,
1.2020749994761653,
8.627810876168
],
[
7.249654581844471e-16,
2.404149998952331,
1.5963371238320005
],
[
2.082054999196852,
1.2020749994761653,
3.372527235132001
],
[
7.249654581844471e-16,
2.404149998952331,
6.8516207648680005
],
[
0,
0,
0
]
] |
[
[
4.164109998393704,
0,
1.1795963584992199e-15
],
[
-2.0820549991968513,
3.6062249984284955,
2.5497819669058067e-16
],
[
0,
0,
10.224148
]
] |
[
32,
32,
32,
52,
52,
34
] |
[
1,
1,
1
] | -0.32154
| 0.4732
| 0.031169
| 164
| 164
|
[
"Ge",
"Se",
"Te"
] |
mp-1171226
|
mp-1171226
|
MnZn(SiO3)2
|
# generated using pymatgen
data_MnZn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40911147
_cell_length_b 6.90533274
_cell_length_c 6.90531622
_cell_angle_alpha 87.34269835
_cell_angle_beta 74.96233440
_cell_angle_gamma 74.96205594
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn(SiO3)2
_chemical_formula_sum 'Mn2 Zn2 Si4 O12'
_cell_volume 240.50175821
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74996900 0.89401500 0.10597500 1
Mn Mn1 1 0.25000900 0.10599200 0.89401200 1
Zn Zn2 1 0.75000700 0.23697600 0.76303300 1
Zn Zn3 1 0.24999700 0.76303800 0.23696700 1
Si Si4 1 0.21942000 0.22041400 0.38560800 1
Si Si5 1 0.28058100 0.61439200 0.77959200 1
Si Si6 1 0.71941100 0.38561200 0.22041100 1
Si Si7 1 0.78059200 0.77958600 0.61438300 1
O O8 1 0.46128700 0.32828300 0.37663600 1
O O9 1 0.03871400 0.62336200 0.67172100 1
O O10 1 0.53871300 0.67172000 0.62337800 1
O O11 1 0.96129000 0.37662500 0.32827600 1
O O12 1 0.11745400 0.15088100 0.61512200 1
O O13 1 0.38255200 0.38487700 0.84912300 1
O O14 1 0.88253300 0.84910900 0.38485400 1
O O15 1 0.61746500 0.61514200 0.15088700 1
O O16 1 0.83838800 0.21335800 0.03905600 1
O O17 1 0.66162400 0.96094100 0.78664300 1
O O18 1 0.33842600 0.03904100 0.21336000 1
O O19 1 0.16156700 0.78664000 0.96096700 1
|
# generated using pymatgen
data_MnZn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98941547
_cell_length_b 9.53654043
_cell_length_c 5.40911147
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.02072960
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn(SiO3)2
_chemical_formula_sum 'Mn4 Zn4 Si8 O24'
_cell_volume 481.00351619
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.10598500 0.75000000 1.0
Mn Mn1 1 0.00000000 0.89401500 0.25000000 1.0
Mn Mn2 1 0.50000000 0.60598500 0.75000000 1.0
Mn Mn3 1 0.50000000 0.39401500 0.25000000 1.0
Zn Zn4 1 0.00000000 0.76303350 0.75000000 1.0
Zn Zn5 1 0.00000000 0.23696650 0.25000000 1.0
Zn Zn6 1 0.50000000 0.26303350 0.75000000 1.0
Zn Zn7 1 0.50000000 0.73696650 0.25000000 1.0
Si Si8 1 0.19698400 0.58260200 0.21945100 1.0
Si Si9 1 0.80301600 0.58260200 0.28054900 1.0
Si Si10 1 0.19698400 0.41739800 0.71945100 1.0
Si Si11 1 0.80301600 0.41739800 0.78054900 1.0
Si Si12 1 0.69698400 0.08260200 0.21945100 1.0
Si Si13 1 0.30301600 0.08260200 0.28054900 1.0
Si Si14 1 0.69698400 0.91739800 0.71945100 1.0
Si Si15 1 0.30301600 0.91739800 0.78054900 1.0
O O16 1 0.14753550 0.52418150 0.46131800 1.0
O O17 1 0.85246450 0.52418150 0.03868200 1.0
O O18 1 0.85246450 0.47581850 0.53868200 1.0
O O19 1 0.14753550 0.47581850 0.96131800 1.0
O O20 1 0.11699350 0.73212550 0.11748500 1.0
O O21 1 0.88300650 0.73212550 0.38251500 1.0
O O22 1 0.88300650 0.26787450 0.88251500 1.0
O O23 1 0.11699350 0.26787450 0.61748500 1.0
O O24 1 0.37378800 0.41285400 0.83841900 1.0
O O25 1 0.62621200 0.41285400 0.66158100 1.0
O O26 1 0.37378800 0.58714600 0.33841900 1.0
O O27 1 0.62621200 0.58714600 0.16158100 1.0
O O28 1 0.64753550 0.02418150 0.46131800 1.0
O O29 1 0.35246450 0.02418150 0.03868200 1.0
O O30 1 0.35246450 0.97581850 0.53868200 1.0
O O31 1 0.64753550 0.97581850 0.96131800 1.0
O O32 1 0.61699350 0.23212550 0.11748500 1.0
O O33 1 0.38300650 0.23212550 0.38251500 1.0
O O34 1 0.38300650 0.76787450 0.88251500 1.0
O O35 1 0.61699350 0.76787450 0.61748500 1.0
O O36 1 0.87378800 0.91285400 0.83841900 1.0
O O37 1 0.12621200 0.91285400 0.66158100 1.0
O O38 1 0.87378800 0.08714600 0.33841900 1.0
O O39 1 0.12621200 0.08714600 0.16158100 1.0
|
[
[
5.499411717902798,
5.960550616992428,
2.0705236969597585
],
[
1.4935346194605714,
0.7066667572649916,
6.558234907813729
],
[
4.337196621084337,
1.5799594447659129,
6.397422343680332
],
[
2.655897921322286,
5.087304599686435,
2.231464760023798
],
[
1.5361733397770003,
1.46953776356523,
3.0412471094949454
],
[
2.5526850118754747,
4.096256343210363,
5.973795714873081
],
[
4.440329152284353,
2.5709410295349455,
2.6550920623408536
],
[
5.4569382252834435,
5.197632940497262,
5.587584591652902
],
[
2.990495868226839,
2.188718800241747,
3.353266259535709
],
[
1.305070522223239,
4.156060864425803,
4.8923441584779255
],
[
4.002558317795159,
4.4784719053328566,
5.275708383335247
],
[
5.687976252596811,
2.511023166417536,
3.7365135853544373
],
[
0.8804996043233253,
1.0059493829996526,
4.460752529625888
],
[
2.679318154527515,
2.56604065906746,
6.52355878907223
],
[
6.112463672063252,
5.661154649355798,
4.167937304938463
],
[
4.313853144155544,
4.101256721238409,
2.105417212921941
],
[
4.757104017404111,
1.422494207077365,
1.5146062951925985
],
[
5.156311590089387,
6.406757683532515,
6.668192780897469
],
[
1.8369666373155498,
0.2602930114573037,
1.9607693512181483
],
[
2.2357062482132757,
5.244663162643718,
7.1143657411008885
]
] |
[
[
5.223879005459685,
0,
1.4034154877309455
],
[
1.7691698730526932,
6.6671707040624915,
0.32014530027703036
],
[
0,
0,
6.90531622
]
] |
[
25,
25,
30,
30,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.72319
| 2.244
| 0.021462
| 15
| 15
|
[
"Mn",
"O",
"Si",
"Zn"
] |
mp-989546
|
mp-989546
|
SrTcN3
|
# generated using pymatgen
data_SrTcN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65380809
_cell_length_b 6.65380809
_cell_length_c 5.76897500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.10083523
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTcN3
_chemical_formula_sum 'Sr2 Tc2 N6'
_cell_volume 153.35081193
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62922300 0.37077700 0.25000000 1
Sr Sr1 1 0.37077700 0.62922300 0.75000000 1
Tc Tc2 1 0.09511600 0.90488400 0.75000000 1
Tc Tc3 1 0.90488400 0.09511600 0.25000000 1
N N4 1 0.45400400 0.84768000 0.25000000 1
N N5 1 0.15232000 0.54599600 0.25000000 1
N N6 1 0.00000000 0.00000000 0.50000000 1
N N7 1 0.54599600 0.15232000 0.75000000 1
N N8 1 0.84768000 0.45400400 0.75000000 1
N N9 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_SrTcN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21146200
_cell_length_b 12.62363800
_cell_length_c 5.76897500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTcN3
_chemical_formula_sum 'Sr4 Tc4 N12'
_cell_volume 306.70162363
_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 0.50000000 0.87077700 0.25000000 1.0
Sr Sr1 1 0.00000000 0.62922300 0.75000000 1.0
Sr Sr2 1 0.00000000 0.37077700 0.25000000 1.0
Sr Sr3 1 0.50000000 0.12922300 0.75000000 1.0
Tc Tc4 1 0.00000000 0.90488400 0.75000000 1.0
Tc Tc5 1 0.50000000 0.59511600 0.25000000 1.0
Tc Tc6 1 0.50000000 0.40488400 0.75000000 1.0
Tc Tc7 1 0.00000000 0.09511600 0.25000000 1.0
N N8 1 0.15084200 0.69683800 0.25000000 1.0
N N9 1 0.84915800 0.69683800 0.25000000 1.0
N N10 1 0.00000000 0.00000000 0.50000000 1.0
N N11 1 0.34915800 0.80316200 0.75000000 1.0
N N12 1 0.65084200 0.80316200 0.75000000 1.0
N N13 1 0.00000000 0.00000000 0.00000000 1.0
N N14 1 0.65084200 0.19683800 0.25000000 1.0
N N15 1 0.34915800 0.19683800 0.25000000 1.0
N N16 1 0.50000000 0.50000000 0.50000000 1.0
N N17 1 0.84915800 0.30316200 0.75000000 1.0
N N18 1 0.15084200 0.30316200 0.75000000 1.0
N N19 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.51374801558274,
1.44224375,
0.881020663132035
],
[
1.481255370470759,
4.32673125,
4.43998582473946
],
[
0.3799887420678654,
4.32673125,
1.1389964633888257
],
[
3.6150146439856337,
1.44224375,
4.182010024482669
],
[
1.813747517281833,
1.4422437499999998,
3.4292662777884106
],
[
0.6085189157636696,
1.44224375,
3.8313511963249467
],
[
4.638609681459137e-16,
2.8844875,
1.7662391920277755e-16
],
[
2.1812558687716663,
4.326731250000001,
1.8917402100830847
],
[
3.3864844702898296,
4.32673125,
1.4896552915465477
],
[
0,
0,
0
]
] |
[
[
3.995003386053498,
0,
-1.3328016021285056
],
[
9.277219362918274e-16,
5.768975,
3.532478384055551e-16
],
[
0,
0,
6.65380809
]
] |
[
38,
38,
43,
43,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.551649
| 0
| 0.019899
| 63
| 63
|
[
"N",
"Sr",
"Tc"
] |
mp-1009130
|
mp-1009130
|
MnN
|
# generated using pymatgen
data_MnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01245449
_cell_length_b 3.01245449
_cell_length_c 3.01245449
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnN
_chemical_formula_sum 'Mn1 N1'
_cell_volume 19.33065132
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
N N1 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_MnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26025400
_cell_length_b 4.26025400
_cell_length_c 4.26025400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnN
_chemical_formula_sum 'Mn4 N4'
_cell_volume 77.32260507
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
N N4 1 0.75000000 0.25000000 0.25000000 1.0
N N5 1 0.75000000 0.75000000 0.75000000 1.0
N N6 1 0.25000000 0.25000000 0.75000000 1.0
N N7 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.608862116084495,
1.8447440934640327,
4.5186817349999995
]
] |
[
[
2.6088621160844956,
0,
1.5062272449999996
],
[
0.8696207053614979,
2.459658791285377,
1.5062272449999994
],
[
0,
0,
3.01245449
]
] |
[
25,
7
] |
[
1,
1,
1
] | -0.478175
| 0.0945
| 0
| 216
| 216
|
[
"Mn",
"N"
] |
mp-1189402
|
mp-1189402
|
Ta2Be17
|
# generated using pymatgen
data_Ta2Be17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55553076
_cell_length_b 5.55553076
_cell_length_c 5.55553133
_cell_angle_alpha 82.88539235
_cell_angle_beta 82.88539235
_cell_angle_gamma 82.88539816
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Be17
_chemical_formula_sum 'Ta2 Be17'
_cell_volume 167.80682187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84050700 0.84050700 0.84050700 1
Ta Ta1 1 0.15949300 0.15949300 0.15949300 1
Be Be2 1 0.59916600 0.59916600 0.59916600 1
Be Be3 1 0.40083400 0.40083400 0.40083400 1
Be Be4 1 0.50000000 0.50000000 0.00000000 1
Be Be5 1 0.00000000 0.50000000 0.50000000 1
Be Be6 1 0.50000000 0.00000000 0.50000000 1
Be Be7 1 0.20468200 0.50000000 0.79531800 1
Be Be8 1 0.79531800 0.20468200 0.50000000 1
Be Be9 1 0.50000000 0.79531800 0.20468200 1
Be Be10 1 0.79531800 0.50000000 0.20468200 1
Be Be11 1 0.20468200 0.79531800 0.50000000 1
Be Be12 1 0.50000000 0.20468200 0.79531800 1
Be Be13 1 0.84654900 0.33793300 0.84654900 1
Be Be14 1 0.84654900 0.84654900 0.33793300 1
Be Be15 1 0.33793300 0.84654900 0.84654900 1
Be Be16 1 0.15345100 0.66206700 0.15345100 1
Be Be17 1 0.15345100 0.15345100 0.66206700 1
Be Be18 1 0.66206700 0.15345100 0.15345100 1
|
# generated using pymatgen
data_Ta2Be17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35408598
_cell_length_b 7.35408598
_cell_length_c 10.74837550
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Be17
_chemical_formula_sum 'Ta6 Be51'
_cell_volume 503.42046663
_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
Ta Ta0 1 0.33333333 0.66666667 0.50717367 1.0
Ta Ta1 1 0.33333333 0.66666667 0.82615967 1.0
Ta Ta2 1 0.00000000 0.00000000 0.84050700 1.0
Ta Ta3 1 0.00000000 0.00000000 0.15949300 1.0
Ta Ta4 1 0.66666667 0.33333333 0.17384033 1.0
Ta Ta5 1 0.66666667 0.33333333 0.49282633 1.0
Be Be6 1 0.33333333 0.66666667 0.26583267 1.0
Be Be7 1 0.33333333 0.66666667 0.06750067 1.0
Be Be8 1 0.16666667 0.33333333 0.33333333 1.0
Be Be9 1 0.00000000 0.50000000 0.00000000 1.0
Be Be10 1 0.50000000 0.50000000 0.00000000 1.0
Be Be11 1 0.03801533 0.37134867 0.16666667 1.0
Be Be12 1 0.62865133 0.66666667 0.16666667 1.0
Be Be13 1 0.33333333 0.96198467 0.16666667 1.0
Be Be14 1 0.62865133 0.96198467 0.16666667 1.0
Be Be15 1 0.03801533 0.66666667 0.16666667 1.0
Be Be16 1 0.33333333 0.37134867 0.16666667 1.0
Be Be17 1 0.50287200 0.49712800 0.34367700 1.0
Be Be18 1 0.50287200 0.00574400 0.34367700 1.0
Be Be19 1 0.99425600 0.49712800 0.34367700 1.0
Be Be20 1 0.16379467 0.83620533 0.98965633 1.0
Be Be21 1 0.16379467 0.32758933 0.98965633 1.0
Be Be22 1 0.67241067 0.83620533 0.98965633 1.0
Be Be23 1 0.00000000 0.00000000 0.59916600 1.0
Be Be24 1 0.00000000 0.00000000 0.40083400 1.0
Be Be25 1 0.83333333 0.66666667 0.66666667 1.0
Be Be26 1 0.66666667 0.83333333 0.33333333 1.0
Be Be27 1 0.16666667 0.83333333 0.33333333 1.0
Be Be28 1 0.70468200 0.70468200 0.50000000 1.0
Be Be29 1 0.29531800 0.00000000 0.50000000 1.0
Be Be30 1 0.00000000 0.29531800 0.50000000 1.0
Be Be31 1 0.29531800 0.29531800 0.50000000 1.0
Be Be32 1 0.70468200 0.00000000 0.50000000 1.0
Be Be33 1 0.00000000 0.70468200 0.50000000 1.0
Be Be34 1 0.16953867 0.83046133 0.67701033 1.0
Be Be35 1 0.16953867 0.33907733 0.67701033 1.0
Be Be36 1 0.66092267 0.83046133 0.67701033 1.0
Be Be37 1 0.83046133 0.16953867 0.32298967 1.0
Be Be38 1 0.83046133 0.66092267 0.32298967 1.0
Be Be39 1 0.33907733 0.16953867 0.32298967 1.0
Be Be40 1 0.66666667 0.33333333 0.93249933 1.0
Be Be41 1 0.66666667 0.33333333 0.73416733 1.0
Be Be42 1 0.50000000 0.00000000 0.00000000 1.0
Be Be43 1 0.33333333 0.16666667 0.66666667 1.0
Be Be44 1 0.83333333 0.16666667 0.66666667 1.0
Be Be45 1 0.37134867 0.03801533 0.83333333 1.0
Be Be46 1 0.96198467 0.33333333 0.83333333 1.0
Be Be47 1 0.66666667 0.62865133 0.83333333 1.0
Be Be48 1 0.96198467 0.62865133 0.83333333 1.0
Be Be49 1 0.37134867 0.33333333 0.83333333 1.0
Be Be50 1 0.66666667 0.03801533 0.83333333 1.0
Be Be51 1 0.83620533 0.16379467 0.01034367 1.0
Be Be52 1 0.83620533 0.67241067 0.01034367 1.0
Be Be53 1 0.32758933 0.16379467 0.01034367 1.0
Be Be54 1 0.49712800 0.50287200 0.65632300 1.0
Be Be55 1 0.49712800 0.99425600 0.65632300 1.0
Be Be56 1 0.00574400 0.50287200 0.65632300 1.0
|
[
[
0.9761431622534582,
0.8738902987598446,
1.1055553885299156
],
[
5.144145265787012,
4.605286209048298,
5.826130569662078
],
[
2.453219691765174,
2.196240236330769,
2.7784554093659297
],
[
3.6670687362752967,
3.282936271477373,
4.1532305488260635
],
[
3.0601442140202355,
2.739588253904071,
6.243608644095997
],
[
3.3639107491323075,
5.479176507808142,
3.8098816361439956
],
[
0.30376653511207224,
2.739588253904071,
3.1218043220479985
],
[
3.2395596652526892,
4.357687701836956,
2.0283961940272586
],
[
4.508744649547383,
1.121488805971187,
3.465842979095997
],
[
1.4321283272606333,
2.7395882539040715,
4.903289764164735
],
[
2.8807287627877813,
1.1214888059711863,
4.903289764164735
],
[
1.611543778493087,
4.357687701836956,
3.4658429790959966
],
[
4.688160100779837,
2.739588253904071,
2.028396194027259
],
[
3.743039958642347,
0.8407851142996672,
1.4136412731567694
],
[
0.9391643795712377,
0.8407851142996672,
3.8893062649097994
],
[
1.2481654196163612,
3.627581952995013,
1.4136412731567691
],
[
2.377248469398124,
4.638391393508475,
5.518044685035225
],
[
5.181124048469233,
4.638391393508475,
3.0423796932821943
],
[
4.87212300842411,
1.8515945548131296,
5.518044685035225
]
] |
[
[
5.512755357816326,
0,
0.688077314095997
],
[
0.6075330702241445,
5.479176507808142,
0.6880773140959969
],
[
0,
0,
5.55553133
]
] |
[
73,
73,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] |
[
1,
1,
1
] | -0.182371
| 0
| 0
| 166
| 166
|
[
"Be",
"Ta"
] |
mp-644486
|
mp-644486
|
KAlH4
|
# generated using pymatgen
data_KAlH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36992802
_cell_length_b 7.36992802
_cell_length_c 7.36992802
_cell_angle_alpha 137.01688898
_cell_angle_beta 137.01688898
_cell_angle_gamma 62.41206569
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAlH4
_chemical_formula_sum 'K2 Al2 H8'
_cell_volume 183.82261461
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.25000000 0.75000000 0.50000000 1
Al Al3 1 0.50000000 0.50000000 0.00000000 1
H H4 1 0.55343800 0.72694200 0.63443800 1
H H5 1 0.09250500 0.91900100 0.36556200 1
H H6 1 0.66900100 0.80343800 0.32649600 1
H H7 1 0.47694200 0.34250500 0.67350400 1
H H8 1 0.19656200 0.52305800 0.86556200 1
H H9 1 0.65749500 0.33099900 0.13443800 1
H H10 1 0.08099900 0.44656200 0.17350400 1
H H11 1 0.27305800 0.90749500 0.82649600 1
|
# generated using pymatgen
data_KAlH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40015400
_cell_length_b 5.40015400
_cell_length_c 12.60714201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAlH4
_chemical_formula_sum 'K4 Al4 H16'
_cell_volume 367.64522981
_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 0.50000000 0.50000000 0.50000000 1.0
K K1 1 0.00000000 0.50000000 0.25000000 1.0
K K2 1 0.00000000 0.00000000 0.00000000 1.0
K K3 1 0.50000000 0.00000000 0.75000000 1.0
Al Al4 1 0.00000000 0.00000000 0.50000000 1.0
Al Al5 1 0.50000000 0.00000000 0.25000000 1.0
Al Al6 1 0.50000000 0.50000000 0.00000000 1.0
Al Al7 1 0.00000000 0.50000000 0.75000000 1.0
H H8 1 0.76953300 0.90397100 0.57297100 1.0
H H9 1 0.23046700 0.09602900 0.57297100 1.0
H H10 1 0.40397100 0.23046700 0.32297100 1.0
H H11 1 0.59602900 0.76953300 0.32297100 1.0
H H12 1 0.23046700 0.59602900 0.67702900 1.0
H H13 1 0.76953300 0.40397100 0.67702900 1.0
H H14 1 0.09602900 0.76953300 0.42702900 1.0
H H15 1 0.90397100 0.23046700 0.42702900 1.0
H H16 1 0.26953300 0.40397100 0.07297100 1.0
H H17 1 0.73046700 0.59602900 0.07297100 1.0
H H18 1 0.90397100 0.73046700 0.82297100 1.0
H H19 1 0.09602900 0.26953300 0.82297100 1.0
H H20 1 0.73046700 0.09602900 0.17702900 1.0
H H21 1 0.26953300 0.90397100 0.17702900 1.0
H H22 1 0.59602900 0.26953300 0.92702900 1.0
H H23 1 0.40397100 0.73046700 0.92702900 1.0
|
[
[
3.573771211075423,
1.2409847558970655,
1.7065414820238884
],
[
0,
0,
0
],
[
0.6719340392304862,
3.722954267691197,
1.7065414817500053
],
[
2.1228526251529547,
2.4819695117941314,
-1.978422528113053
],
[
2.0649674734609875,
4.561859962677613,
1.8474415345449924
],
[
-0.10146843365461974,
3.6085007256243222,
3.1393464009599334
],
[
3.0947163967166493,
1.7001739352740974,
-0.9255968526092403
],
[
1.7706198149346555,
3.988217241233706,
-1.457543231611952
],
[
0.7298191909224534,
1.6430638168077145,
5.250605439091961
],
[
2.8962550980380612,
2.596423053861006,
3.9587005726770195
],
[
-0.2999297323332083,
4.50474984421123,
0.6537158062461927
],
[
1.0241668494487854,
2.2167065382516213,
1.185662185248905
]
] |
[
[
5.024689796997892,
0,
-1.97842252783917
],
[
-0.7789845466919822,
4.963939023588262,
-1.9784225283869357
],
[
0,
0,
7.36992802
]
] |
[
19,
19,
13,
13,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.309002
| 4.8028
| 0.004677
| 88
| 88
|
[
"Al",
"H",
"K"
] |
mp-979966
|
mp-979966
|
Yb2Cr2C3
|
# generated using pymatgen
data_Yb2Cr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39741959
_cell_length_b 5.39741959
_cell_length_c 5.54121561
_cell_angle_alpha 75.31400248
_cell_angle_beta 75.31400248
_cell_angle_gamma 38.42584818
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2Cr2C3
_chemical_formula_sum 'Yb2 Cr2 C3'
_cell_volume 96.64401643
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59921400 0.59921400 0.18497900 1
Yb Yb1 1 0.40078600 0.40078600 0.81502100 1
Cr Cr2 1 0.84175100 0.84175100 0.40255800 1
Cr Cr3 1 0.15824900 0.15824900 0.59744200 1
C C4 1 0.00000000 0.00000000 0.50000000 1
C C5 1 0.31088800 0.31088800 0.29329900 1
C C6 1 0.68911200 0.68911200 0.70670100 1
|
# generated using pymatgen
data_Yb2Cr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19359000
_cell_length_b 3.55236200
_cell_length_c 5.54121561
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.57354208
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2Cr2C3
_chemical_formula_sum 'Yb4 Cr4 C6'
_cell_volume 193.28803278
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59921400 0.00000000 0.81502100 1.0
Yb Yb1 1 0.90078600 0.50000000 0.18497900 1.0
Yb Yb2 1 0.09921400 0.50000000 0.81502100 1.0
Yb Yb3 1 0.40078600 0.00000000 0.18497900 1.0
Cr Cr4 1 0.84175100 0.00000000 0.59744200 1.0
Cr Cr5 1 0.65824900 0.50000000 0.40255800 1.0
Cr Cr6 1 0.34175100 0.50000000 0.59744200 1.0
Cr Cr7 1 0.15824900 0.00000000 0.40255800 1.0
C C8 1 0.00000000 0.00000000 0.50000000 1.0
C C9 1 0.81088800 0.50000000 0.70670100 1.0
C C10 1 0.68911200 0.00000000 0.29329900 1.0
C C11 1 0.50000000 0.50000000 0.50000000 1.0
C C12 1 0.31088800 0.00000000 0.70670100 1.0
C C13 1 0.18911200 0.50000000 0.29329900 1.0
|
[
[
1.550849288972856e-15,
3.935457655309538,
-0.07183227459932043
],
[
1.7761810002455656,
0.9742169033196785,
4.244685720100672
],
[
4.1786556265457575e-16,
1.5539021784570306,
1.7975767851908868
],
[
1.7761810002455665,
3.355772380172187,
2.3752766603104654
],
[
0,
0,
2.770607805
],
[
1.7761810002455654,
1.8569567502629774,
1.1076855858920531
],
[
3.361472385018048e-16,
3.05271780836624,
3.0651678596092995
]
] |
[
[
3.5523620004911307,
0,
2.175194376657076e-16
],
[
-1.776181000245564,
4.9096745586292165,
-1.3683621644986481
],
[
0,
0,
5.54121561
]
] |
[
70,
70,
24,
24,
6,
6,
6
] |
[
1,
1,
1
] | -0.161457
| 0
| 0
| 12
| 12
|
[
"C",
"Cr",
"Yb"
] |
mp-864748
|
mp-864748
|
Gd2MgIn
|
# generated using pymatgen
data_Gd2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36226366
_cell_length_b 5.36226366
_cell_length_c 5.36226366
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2MgIn
_chemical_formula_sum 'Gd2 Mg1 In1'
_cell_volume 109.02585372
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Gd Gd1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Gd2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58338599
_cell_length_b 7.58338599
_cell_length_c 7.58338599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2MgIn
_chemical_formula_sum 'Gd8 Mg4 In4'
_cell_volume 436.10341366
_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 0.75000000 0.25000000 0.75000000 1.0
Gd Gd1 1 0.75000000 0.25000000 0.25000000 1.0
Gd Gd2 1 0.75000000 0.75000000 0.25000000 1.0
Gd Gd3 1 0.75000000 0.75000000 0.75000000 1.0
Gd Gd4 1 0.25000000 0.25000000 0.25000000 1.0
Gd Gd5 1 0.25000000 0.25000000 0.75000000 1.0
Gd Gd6 1 0.25000000 0.75000000 0.75000000 1.0
Gd Gd7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 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
|
[
[
4.643856551350121,
3.283702458317246,
8.04339549
],
[
1.5479521837833732,
1.0945674861057466,
2.681131829999999
],
[
0,
0,
0
],
[
3.095904367566747,
2.1891349722114968,
5.362263659999999
]
] |
[
[
4.6438565513501215,
0,
2.6811318300000004
],
[
1.547952183783374,
4.378269944422994,
2.6811318300000004
],
[
0,
0,
5.36226366
]
] |
[
64,
64,
12,
49
] |
[
1,
1,
1
] | -0.339881
| 0
| 0
| 225
| 225
|
[
"Gd",
"Mg",
"In"
] |
mp-1190471
|
mp-1190471
|
Ba(Sn2Ru)3
|
# generated using pymatgen
data_Ba(Sn2Ru)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.88494315
_cell_length_b 13.88494315
_cell_length_c 4.47893500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.50073376
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(Sn2Ru)3
_chemical_formula_sum 'Ba2 Sn12 Ru6'
_cell_volume 489.08338119
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.41169700 0.58830300 0.25000000 1
Ba Ba1 1 0.58830300 0.41169700 0.75000000 1
Sn Sn2 1 0.86505300 0.13494700 0.25000000 1
Sn Sn3 1 0.13494700 0.86505300 0.75000000 1
Sn Sn4 1 0.23931100 0.14745500 0.25000000 1
Sn Sn5 1 0.14745500 0.23931100 0.75000000 1
Sn Sn6 1 0.76068900 0.85254500 0.75000000 1
Sn Sn7 1 0.85254500 0.76068900 0.25000000 1
Sn Sn8 1 0.24978700 0.75021300 0.25000000 1
Sn Sn9 1 0.75021300 0.24978700 0.75000000 1
Sn Sn10 1 0.48631400 0.13292700 0.25000000 1
Sn Sn11 1 0.13292700 0.48631400 0.75000000 1
Sn Sn12 1 0.51368600 0.86707300 0.75000000 1
Sn Sn13 1 0.86707300 0.51368600 0.25000000 1
Ru Ru14 1 0.59630900 0.02660900 0.25000000 1
Ru Ru15 1 0.02660900 0.59630900 0.75000000 1
Ru Ru16 1 0.40369100 0.97339100 0.75000000 1
Ru Ru17 1 0.97339100 0.40369100 0.25000000 1
Ru Ru18 1 0.96198000 0.03802000 0.25000000 1
Ru Ru19 1 0.03802000 0.96198000 0.75000000 1
|
# generated using pymatgen
data_Ba(Sn2Ru)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23475600
_cell_length_b 26.52084800
_cell_length_c 4.47893500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(Sn2Ru)3
_chemical_formula_sum 'Ba4 Sn24 Ru12'
_cell_volume 978.16676250
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.08830300 0.75000000 1.0
Ba Ba1 1 0.00000000 0.41169700 0.25000000 1.0
Ba Ba2 1 0.00000000 0.58830300 0.75000000 1.0
Ba Ba3 1 0.50000000 0.91169700 0.25000000 1.0
Sn Sn4 1 0.00000000 0.13494700 0.75000000 1.0
Sn Sn5 1 0.50000000 0.36505300 0.25000000 1.0
Sn Sn6 1 0.30661700 0.45407200 0.75000000 1.0
Sn Sn7 1 0.80661700 0.04592800 0.25000000 1.0
Sn Sn8 1 0.19338300 0.04592800 0.25000000 1.0
Sn Sn9 1 0.69338300 0.45407200 0.75000000 1.0
Sn Sn10 1 0.50000000 0.25021300 0.75000000 1.0
Sn Sn11 1 0.00000000 0.24978700 0.25000000 1.0
Sn Sn12 1 0.19037950 0.32330650 0.75000000 1.0
Sn Sn13 1 0.69037950 0.17669350 0.25000000 1.0
Sn Sn14 1 0.30962050 0.17669350 0.25000000 1.0
Sn Sn15 1 0.80962050 0.32330650 0.75000000 1.0
Sn Sn16 1 0.50000000 0.63494700 0.75000000 1.0
Sn Sn17 1 0.00000000 0.86505300 0.25000000 1.0
Sn Sn18 1 0.80661700 0.95407200 0.75000000 1.0
Sn Sn19 1 0.30661700 0.54592800 0.25000000 1.0
Sn Sn20 1 0.69338300 0.54592800 0.25000000 1.0
Sn Sn21 1 0.19338300 0.95407200 0.75000000 1.0
Sn Sn22 1 0.00000000 0.75021300 0.75000000 1.0
Sn Sn23 1 0.50000000 0.74978700 0.25000000 1.0
Sn Sn24 1 0.69037950 0.82330650 0.75000000 1.0
Sn Sn25 1 0.19037950 0.67669350 0.25000000 1.0
Sn Sn26 1 0.80962050 0.67669350 0.25000000 1.0
Sn Sn27 1 0.30962050 0.82330650 0.75000000 1.0
Ru Ru28 1 0.18854100 0.21515000 0.75000000 1.0
Ru Ru29 1 0.68854100 0.28485000 0.25000000 1.0
Ru Ru30 1 0.31145900 0.28485000 0.25000000 1.0
Ru Ru31 1 0.81145900 0.21515000 0.75000000 1.0
Ru Ru32 1 0.00000000 0.03802000 0.75000000 1.0
Ru Ru33 1 0.50000000 0.46198000 0.25000000 1.0
Ru Ru34 1 0.68854100 0.71515000 0.75000000 1.0
Ru Ru35 1 0.18854100 0.78485000 0.25000000 1.0
Ru Ru36 1 0.81145900 0.78485000 0.25000000 1.0
Ru Ru37 1 0.31145900 0.71515000 0.75000000 1.0
Ru Ru38 1 0.50000000 0.53802000 0.75000000 1.0
Ru Ru39 1 0.00000000 0.96198000 0.25000000 1.0
|
[
[
3.359201250000001,
4.626633555096523,
1.0155888471937622
],
[
1.1197337500000004,
3.2377382993671175,
10.427457146485196
],
[
3.35920125,
1.0612733886443053,
3.4179361509720456
],
[
1.119733750000001,
6.803098465819336,
8.025109842706913
],
[
3.359201250000001,
5.982341161600092,
10.752003506068904
],
[
1.1197337500000006,
6.704730902663705,
-0.8064118731493227
],
[
1.1197337500000002,
1.8820306928635488,
0.6910424876100556
],
[
3.35920125,
1.159640951799937,
12.24945786682828
],
[
3.359201250000001,
5.8999540020527315,
5.1164435694468215
],
[
1.1197337500000002,
1.9644178524109095,
6.326602424232137
],
[
3.3592012500000004,
4.03981772043201,
7.723816362409018
],
[
1.119733750000001,
6.818984496965353,
2.789455311926295
],
[
1.1197337500000002,
3.8245541340316316,
3.7192296312699384
],
[
3.35920125,
1.0453873574982895,
8.653590681752664
],
[
3.3592012500000004,
3.174776138300282,
4.988919132512603
],
[
1.1197337500000013,
7.655108783788219,
5.533331397666504
],
[
1.1197337500000002,
4.6895957161633595,
6.454126861166356
],
[
3.35920125,
0.20926307067542385,
5.909714596012454
],
[
3.35920125,
0.2990034179067081,
0.9629701472426755
],
[
1.119733750000001,
7.565368436556933,
10.480075846436282
]
] |
[
[
4.478935,
0,
2.742556705669525e-16
],
[
1.2646874504642434e-15,
7.864371854463641,
-2.4418971563210423
],
[
0,
0,
13.88494315
]
] |
[
56,
56,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.303021
| 0
| 0
| 63
| 63
|
[
"Ba",
"Ru",
"Sn"
] |
mp-1177394
|
mp-1177394
|
Li4Mn3CrO8
|
# generated using pymatgen
data_Li4Mn3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06259696
_cell_length_b 6.06259696
_cell_length_c 5.87615075
_cell_angle_alpha 61.66363899
_cell_angle_beta 61.66363899
_cell_angle_gamma 57.40132494
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn3CrO8
_chemical_formula_sum 'Li4 Mn3 Cr1 O8'
_cell_volume 153.01241462
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Li Li1 1 0.50000000 0.00000000 0.50000000 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Li Li3 1 0.00000000 0.50000000 0.50000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Mn Mn5 1 0.50000000 0.50000000 0.50000000 1
Mn Mn6 1 0.50000000 0.00000000 0.00000000 1
Cr Cr7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.75702000 0.75702000 0.21558500 1
O O9 1 0.74521100 0.25976800 0.72973900 1
O O10 1 0.23058500 0.23058500 0.25153900 1
O O11 1 0.24298000 0.24298000 0.78441500 1
O O12 1 0.25976800 0.74521100 0.72973900 1
O O13 1 0.25478900 0.74023200 0.27026100 1
O O14 1 0.76941500 0.76941500 0.74846100 1
O O15 1 0.74023200 0.25478900 0.27026100 1
|
# generated using pymatgen
data_Li4Mn3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63550001
_cell_length_b 5.82292600
_cell_length_c 5.87615075
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.76057913
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn3CrO8
_chemical_formula_sum 'Li8 Mn6 Cr2 O16'
_cell_volume 306.02482942
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1.0
Li Li2 1 0.00000000 0.00000000 0.00000000 1.0
Li Li3 1 0.25000000 0.25000000 0.50000000 1.0
Li Li4 1 0.50000000 0.00000000 0.00000000 1.0
Li Li5 1 0.75000000 0.25000000 0.50000000 1.0
Li Li6 1 0.50000000 0.50000000 0.00000000 1.0
Li Li7 1 0.75000000 0.75000000 0.50000000 1.0
Mn Mn8 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn10 1 0.25000000 0.75000000 0.00000000 1.0
Mn Mn11 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn12 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn13 1 0.75000000 0.25000000 0.00000000 1.0
Cr Cr14 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.25702000 0.50000000 0.78441500 1.0
O O17 1 0.00248950 0.25727850 0.27026100 1.0
O O18 1 0.23058500 0.00000000 0.74846100 1.0
O O19 1 0.24298000 0.00000000 0.21558500 1.0
O O20 1 0.00248950 0.74272150 0.27026100 1.0
O O21 1 0.49751050 0.24272150 0.72973900 1.0
O O22 1 0.26941500 0.50000000 0.25153900 1.0
O O23 1 0.49751050 0.75727850 0.72973900 1.0
O O24 1 0.75702000 0.00000000 0.78441500 1.0
O O25 1 0.50248950 0.75727850 0.27026100 1.0
O O26 1 0.73058500 0.50000000 0.74846100 1.0
O O27 1 0.74298000 0.50000000 0.21558500 1.0
O O28 1 0.50248950 0.24272150 0.27026100 1.0
O O29 1 0.99751050 0.74272150 0.72973900 1.0
O O30 1 0.76941500 0.00000000 0.25153900 1.0
O O31 1 0.99751050 0.25727850 0.72973900 1.0
|
[
[
2.5537624363008327,
1.7169690127450158e-16,
-1.3981824725500853
],
[
-0.7635138580433967,
2.47074249906074,
1.6367501656371855
],
[
0,
0,
0
],
[
1.790248578257436,
2.47074249906074,
0.2385676930870999
],
[
1.0267347202140393,
4.94148499812148,
-1.1559806212757144
],
[
1.790248578257436,
2.47074249906074,
-2.7927307869129
],
[
-1.5270277160867933,
4.94148499812148,
0.2422018512743711
],
[
-0.7635138580433967,
2.47074249906074,
-1.3945483143628143
],
[
0.9118221233721812,
1.0653100433200193,
1.6654314676173452
],
[
2.6664216729862154,
3.6059943210441707,
1.92713988894516
],
[
3.545699225176054,
1.2429761949424787,
0.4135774088295357
],
[
2.6686750331426907,
3.8761749548014603,
-1.1882960814431451
],
[
0.18700947625584607,
3.60599432104417,
3.2846156769894215
],
[
0.9140754835286566,
1.3354906770773087,
-1.450004502770957
],
[
0.034797931338817534,
3.6985088031790014,
0.06355797734466412
],
[
3.393487680259027,
1.3354906770773096,
-2.8074802908152208
]
] |
[
[
5.107524872601665,
0,
-2.7963649451001706
],
[
-1.5270277160867933,
4.94148499812148,
-2.7890966287256287
],
[
0,
0,
6.06259696
]
] |
[
3,
3,
3,
3,
25,
25,
25,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.202754
| 0.9579
| 0.019303
| 12
| 12
|
[
"Cr",
"Li",
"Mn",
"O"
] |
mp-1188594
|
mp-1188594
|
Cu2TeO6
|
# generated using pymatgen
data_Cu2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70249024
_cell_length_b 5.04234300
_cell_length_c 9.10624737
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.38496790
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2TeO6
_chemical_formula_sum 'Cu4 Te2 O12'
_cell_volume 214.13230825
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51664000 0.98087300 0.67897200 1
Cu Cu1 1 0.01664000 0.51912700 0.17897200 1
Cu Cu2 1 0.48336000 0.01912700 0.32102800 1
Cu Cu3 1 0.98336000 0.48087300 0.82102800 1
Te Te4 1 0.50000000 0.50000000 0.50000000 1
Te Te5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.73234700 0.19529600 0.46706100 1
O O7 1 0.23234700 0.30470400 0.96706100 1
O O8 1 0.26765300 0.80470400 0.53293900 1
O O9 1 0.76765300 0.69529600 0.03293900 1
O O10 1 0.80522800 0.20658800 0.13847900 1
O O11 1 0.30522800 0.29341200 0.63847900 1
O O12 1 0.19477200 0.79341200 0.86152100 1
O O13 1 0.69477200 0.70658800 0.36152100 1
O O14 1 0.75136500 0.16871100 0.82878200 1
O O15 1 0.25136500 0.33128900 0.32878200 1
O O16 1 0.24863500 0.83128900 0.17121800 1
O O17 1 0.74863500 0.66871100 0.67121800 1
|
# generated using pymatgen
data_Cu2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70249024
_cell_length_b 5.04234300
_cell_length_c 9.69684785
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.36104100
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2TeO6
_chemical_formula_sum 'Cu4 Te2 O12'
_cell_volume 214.13230834
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16233200 0.98087300 0.67897200 1.0
Cu Cu1 1 0.16233200 0.51912700 0.17897200 1.0
Cu Cu2 1 0.83766800 0.01912700 0.32102800 1.0
Cu Cu3 1 0.83766800 0.48087300 0.82102800 1.0
Te Te4 1 0.00000000 0.50000000 0.50000000 1.0
Te Te5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.73471400 0.19529600 0.46706100 1.0
O O7 1 0.73471400 0.30470400 0.96706100 1.0
O O8 1 0.26528600 0.80470400 0.53293900 1.0
O O9 1 0.26528600 0.69529600 0.03293900 1.0
O O10 1 0.33325100 0.20658800 0.13847900 1.0
O O11 1 0.33325100 0.29341200 0.63847900 1.0
O O12 1 0.66674900 0.79341200 0.86152100 1.0
O O13 1 0.66674900 0.70658800 0.36152100 1.0
O O14 1 0.07741700 0.16871100 0.82878200 1.0
O O15 1 0.07741700 0.33128900 0.32878200 1.0
O O16 1 0.92258300 0.83128900 0.17121800 1.0
O O17 1 0.92258300 0.66871100 0.67121800 1.0
|
[
[
2.409341703495991,
4.945898105438999,
5.870610891640119
],
[
0.07760035217206027,
2.617616394561,
1.6197054801608695
],
[
2.254140999151871,
0.096444894561,
2.63119993131838
],
[
4.585882350475802,
2.424726605439,
6.8821053427976295
],
[
2.3317413513239313,
2.5211715,
4.250905411479249
],
[
0,
0,
0
],
[
3.4152875668360543,
0.9847494185279999,
3.810515710963368
],
[
1.083546215512123,
1.5364220814719998,
8.665857669484119
],
[
1.248195135811808,
4.057593581472,
4.691295111995132
],
[
3.5799364871357398,
3.505920918528,
-0.16404684652561935
],
[
3.7551668496877335,
1.041687555684,
0.7743147976490959
],
[
1.4234254983638017,
1.479483944316,
5.629656756169847
],
[
0.9083158529601293,
4.000655444316,
7.727496025309403
],
[
3.2400572042840605,
3.5628590556839996,
2.872154066788652
],
[
3.503977680875011,
0.850698729873,
7.092941441635503
],
[
1.17223632955108,
1.670472770127,
2.8420360301562533
],
[
1.159505021772851,
4.191644270126999,
1.4088693813229967
],
[
3.491246373096783,
3.371870229873,
5.659774792802246
]
] |
[
[
4.663482702647863,
0,
-0.6044365470415013
],
[
-3.087544607576531e-16,
5.042343,
3.087544607576531e-16
],
[
0,
0,
9.10624737
]
] |
[
29,
29,
29,
29,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.014238
| 0.0122
| 0.044914
| 14
| 14
|
[
"Cu",
"O",
"Te"
] |
mp-850419
|
mp-850419
|
MnV4NiO12
|
# generated using pymatgen
data_MnV4NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82946831
_cell_length_b 6.82946831
_cell_length_c 5.86392339
_cell_angle_alpha 74.55604942
_cell_angle_beta 74.55604942
_cell_angle_gamma 84.04224498
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnV4NiO12
_chemical_formula_sum 'Mn1 V4 Ni1 O12'
_cell_volume 253.94878655
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91462800 0.08537200 0.50000000 1
V V1 1 0.79516300 0.61259300 0.51103400 1
V V2 1 0.60909500 0.79400700 0.01638500 1
V V3 1 0.38740700 0.20483700 0.48896600 1
V V4 1 0.20599300 0.39090500 0.98361500 1
Ni Ni5 1 0.08628700 0.91371300 0.00000000 1
O O6 1 0.96595500 0.80326300 0.38154300 1
O O7 1 0.91374900 0.38299100 0.54090000 1
O O8 1 0.80114100 0.96346100 0.90225300 1
O O9 1 0.63415600 0.63749800 0.30713700 1
O O10 1 0.61700900 0.08625100 0.45910000 1
O O11 1 0.64462500 0.63930000 0.80367000 1
O O12 1 0.36250200 0.36584400 0.69286300 1
O O13 1 0.37732800 0.90901400 0.04144200 1
O O14 1 0.36070000 0.35537500 0.19633000 1
O O15 1 0.19673700 0.03404500 0.61845700 1
O O16 1 0.09098600 0.62267200 0.95855800 1
O O17 1 0.03653900 0.19885900 0.09774700 1
|
# generated using pymatgen
data_MnV4NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14719800
_cell_length_b 9.14335400
_cell_length_c 5.86392339
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.00534612
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnV4NiO12
_chemical_formula_sum 'Mn2 V8 Ni2 O24'
_cell_volume 507.89757260
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.08537200 0.50000000 1.0
Mn Mn1 1 0.50000000 0.58537200 0.50000000 1.0
V V2 1 0.20387800 0.40871500 0.48896600 1.0
V V3 1 0.20155100 0.59245600 0.98361500 1.0
V V4 1 0.79612200 0.40871500 0.51103400 1.0
V V5 1 0.79844900 0.59245600 0.01638500 1.0
V V6 1 0.70387800 0.90871500 0.48896600 1.0
V V7 1 0.70155100 0.09245600 0.98361500 1.0
V V8 1 0.29612200 0.90871500 0.51103400 1.0
V V9 1 0.29844900 0.09245600 0.01638500 1.0
Ni Ni10 1 0.00000000 0.91371300 0.00000000 1.0
Ni Ni11 1 0.50000000 0.41371300 0.00000000 1.0
O O12 1 0.38460900 0.41865400 0.61845700 1.0
O O13 1 0.14837000 0.23462100 0.45910000 1.0
O O14 1 0.38230100 0.58116000 0.09774700 1.0
O O15 1 0.13582700 0.50167100 0.69286300 1.0
O O16 1 0.85163000 0.23462100 0.54090000 1.0
O O17 1 0.14196250 0.49733750 0.19633000 1.0
O O18 1 0.86417300 0.50167100 0.30713700 1.0
O O19 1 0.14317100 0.76584300 0.95855800 1.0
O O20 1 0.85803750 0.49733750 0.80367000 1.0
O O21 1 0.61539100 0.41865400 0.38154300 1.0
O O22 1 0.85682900 0.76584300 0.04144200 1.0
O O23 1 0.61769900 0.58116000 0.90225300 1.0
O O24 1 0.88460900 0.91865400 0.61845700 1.0
O O25 1 0.64837000 0.73462100 0.45910000 1.0
O O26 1 0.88230100 0.08116000 0.09774700 1.0
O O27 1 0.63582700 0.00167100 0.69286300 1.0
O O28 1 0.35163000 0.73462100 0.54090000 1.0
O O29 1 0.64196250 0.99733750 0.19633000 1.0
O O30 1 0.36417300 0.00167100 0.30713700 1.0
O O31 1 0.64317100 0.26584300 0.95855800 1.0
O O32 1 0.35803750 0.99733750 0.80367000 1.0
O O33 1 0.11539100 0.91865400 0.38154300 1.0
O O34 1 0.35682900 0.26584300 0.04144200 1.0
O O35 1 0.11769900 0.08116000 0.90225300 1.0
|
[
[
4.372680286486753,
6.017101520265533,
2.0121622768872145
],
[
3.4188112463343874,
2.5486506521356325,
2.4370857978564997
],
[
5.907897636529765,
1.3551747742951865,
4.351645790877218
],
[
4.233037504018531,
5.231172122610397,
5.54534673913528
],
[
1.1225584880352757,
4.007078780100909,
5.879998013852966
],
[
5.798092180026721,
0.5676598998490666,
7.862876756666873
],
[
3.8283055040144367,
1.2942819395344123,
1.337712784582793
],
[
3.638247914673085,
4.0591429432703965,
1.7433266037271649
],
[
0.6142696853536287,
0.2403806492355168,
1.536638029853037
],
[
4.529161860527407,
2.384807085830847,
3.837416385457449
],
[
4.6023683279320515,
6.011318806160658,
4.107985571202527
],
[
1.719618187326684,
2.3729521929787616,
2.9892867143673354
],
[
2.80831953075629,
4.171948630137618,
5.282909613548206
],
[
5.57180007203939,
0.5985734079023164,
5.813839219094222
],
[
5.63251864255728,
4.240821478788282,
6.07799202230305
],
[
3.7899305996907238,
6.354768604293869,
6.766385089976825
],
[
0.87227955948663,
2.482343512814776,
6.540270415686736
],
[
6.454388316315052,
5.270499841517043,
8.556729121977833
]
] |
[
[
5.652185426767083,
0,
1.5615368792413766
],
[
1.6909471097574225,
6.578741871302358,
0.7088657560289061
],
[
0,
0,
6.82946831
]
] |
[
25,
23,
23,
23,
23,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.213327
| 2.0117
| 0.004159
| 5
| 5
|
[
"Mn",
"Ni",
"O",
"V"
] |
mp-568052
|
mp-568052
|
K2Ga3
|
# generated using pymatgen
data_K2Ga3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67596059
_cell_length_b 8.67596059
_cell_length_c 8.67596059
_cell_angle_alpha 138.02584953
_cell_angle_beta 138.02584953
_cell_angle_gamma 60.86341113
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Ga3
_chemical_formula_sum 'K4 Ga6'
_cell_volume 288.92513464
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39035400 0.39035400 0.00000000 1
K K1 1 0.75000000 0.25000000 0.50000000 1
K K2 1 0.60964600 0.60964600 0.00000000 1
K K3 1 0.25000000 0.75000000 0.50000000 1
Ga Ga4 1 0.29430900 0.00000000 0.29430900 1
Ga Ga5 1 0.13923500 0.13923500 0.00000000 1
Ga Ga6 1 0.00000000 0.29430900 0.29430900 1
Ga Ga7 1 0.70569100 0.00000000 0.70569100 1
Ga Ga8 1 0.86076500 0.86076500 0.00000000 1
Ga Ga9 1 0.00000000 0.70569100 0.70569100 1
|
# generated using pymatgen
data_K2Ga3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21471800
_cell_length_b 6.21471800
_cell_length_c 14.96140799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Ga3
_chemical_formula_sum 'K8 Ga12'
_cell_volume 577.85026836
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.60964600 1.0
K K1 1 0.50000000 0.00000000 0.75000000 1.0
K K2 1 0.50000000 0.50000000 0.89035400 1.0
K K3 1 0.00000000 0.50000000 0.75000000 1.0
K K4 1 0.50000000 0.50000000 0.10964600 1.0
K K5 1 0.00000000 0.50000000 0.25000000 1.0
K K6 1 0.00000000 0.00000000 0.39035400 1.0
K K7 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga8 1 0.29430900 0.00000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.00000000 0.86076500 1.0
Ga Ga10 1 0.00000000 0.29430900 0.00000000 1.0
Ga Ga11 1 0.70569100 0.00000000 0.00000000 1.0
Ga Ga12 1 0.50000000 0.50000000 0.63923500 1.0
Ga Ga13 1 0.00000000 0.70569100 0.00000000 1.0
Ga Ga14 1 0.79430900 0.50000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.36076500 1.0
Ga Ga16 1 0.50000000 0.79430900 0.50000000 1.0
Ga Ga17 1 0.20569100 0.50000000 0.50000000 1.0
Ga Ga18 1 0.00000000 0.00000000 0.13923500 1.0
Ga Ga19 1 0.50000000 0.20569100 0.50000000 1.0
|
[
[
1.9317037764722085,
2.240348748905656,
5.035655367434574
],
[
4.1383693670936,
1.4348186190647827,
2.1121334063671076
],
[
3.0168910284284935,
3.498925727353474,
-0.8113885550393776
],
[
0.8102254378071021,
4.304455857194347,
2.1121334060280867
],
[
1.7077107059021401,
9.243125660681224e-17,
-0.6550867718967692
],
[
0.6890175976603493,
0.7991078817019401,
1.796163162372495
],
[
-0.6025518093695272,
4.050154344425782,
-1.5707601170451009
],
[
3.2408840989985612,
5.73927447625913,
4.879353584291964
],
[
4.259577207240353,
4.94016659455719,
2.4281036500226993
],
[
-0.25129471746661947,
1.6891201318333484,
8.020873817903677
]
] |
[
[
5.802441331736849,
0,
-2.2258468884633817
],
[
-0.8538465268361467,
5.73927447625913,
-2.2258468891414243
],
[
0,
0,
8.67596059
]
] |
[
19,
19,
19,
19,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.146378
| 0.2755
| 0
| 139
| 139
|
[
"Ga",
"K"
] |
mp-20346
|
mp-20346
|
TbInCo2
|
# generated using pymatgen
data_TbInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02689000
_cell_length_b 5.04366700
_cell_length_c 7.16322100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbInCo2
_chemical_formula_sum 'Tb2 In2 Co4'
_cell_volume 145.48711164
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.75000000 0.27881600 1
Tb Tb1 1 0.50000000 0.25000000 0.72118400 1
In In2 1 0.00000000 0.75000000 0.65143500 1
In In3 1 0.00000000 0.25000000 0.34856500 1
Co Co4 1 0.50000000 0.25000000 0.08930400 1
Co Co5 1 0.50000000 0.75000000 0.91069600 1
Co Co6 1 0.00000000 0.50000000 0.00000000 1
Co Co7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TbInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02689000
_cell_length_b 5.04366700
_cell_length_c 7.16322100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbInCo2
_chemical_formula_sum 'Tb2 In2 Co4'
_cell_volume 145.48711164
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.25000000 0.27881600 1.0
Tb Tb1 1 0.50000000 0.75000000 0.72118400 1.0
In In2 1 0.00000000 0.25000000 0.65143500 1.0
In In3 1 0.00000000 0.75000000 0.34856500 1.0
Co Co4 1 0.50000000 0.75000000 0.08930400 1.0
Co Co5 1 0.50000000 0.25000000 0.91069600 1.0
Co Co6 1 0.00000000 0.00000000 0.00000000 1.0
Co Co7 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
2.0134449999999995,
3.7827502500000003,
1.9972206263360004
],
[
2.013445,
1.26091675,
5.1660003736640006
],
[
-2.316266492818175e-16,
3.7827502500000003,
4.666372872135
],
[
-7.720888309393917e-17,
1.26091675,
2.4968481278650003
],
[
2.013445,
1.26091675,
0.6397042881840002
],
[
2.0134449999999995,
3.7827502500000003,
6.523516711816
],
[
-1.5441776618787835e-16,
2.5218335,
1.5441776618787835e-16
],
[
0,
0,
0
]
] |
[
[
4.02689,
0,
2.4657589745092423e-16
],
[
-3.088355323757567e-16,
5.043667,
3.088355323757567e-16
],
[
0,
0,
7.163221
]
] |
[
65,
65,
49,
49,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.249611
| 0
| 0.009635
| 51
| 51
|
[
"Co",
"In",
"Tb"
] |
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