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-1218190
|
mp-1218190
|
SrNd2(CuO3)2
|
# generated using pymatgen
data_SrNd2(CuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19058665
_cell_length_b 10.19058665
_cell_length_c 10.19058665
_cell_angle_alpha 158.26129066
_cell_angle_beta 158.26129066
_cell_angle_gamma 30.93343156
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNd2(CuO3)2
_chemical_formula_sum 'Sr1 Nd2 Cu2 O6'
_cell_volume 145.07216540
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Nd Nd1 1 0.82289200 0.82289200 0.00000000 1
Nd Nd2 1 0.17710800 0.17710800 0.00000000 1
Cu Cu3 1 0.41070400 0.41070400 0.00000000 1
Cu Cu4 1 0.58929600 0.58929600 0.00000000 1
O O5 1 0.29351700 0.29351700 0.00000000 1
O O6 1 0.70648300 0.70648300 0.00000000 1
O O7 1 0.90912100 0.40912100 0.50000000 1
O O8 1 0.40912100 0.90912100 0.50000000 1
O O9 1 0.09087900 0.59087900 0.50000000 1
O O10 1 0.59087900 0.09087900 0.50000000 1
|
# generated using pymatgen
data_SrNd2(CuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84328200
_cell_length_b 3.84328200
_cell_length_c 19.64308000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNd2(CuO3)2
_chemical_formula_sum 'Sr2 Nd4 Cu4 O12'
_cell_volume 290.14433083
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.67710800 1.0
Nd Nd3 1 0.00000000 0.00000000 0.82289200 1.0
Nd Nd4 1 0.00000000 0.00000000 0.17710800 1.0
Nd Nd5 1 0.50000000 0.50000000 0.32289200 1.0
Cu Cu6 1 0.00000000 0.00000000 0.58929600 1.0
Cu Cu7 1 0.50000000 0.50000000 0.91070400 1.0
Cu Cu8 1 0.50000000 0.50000000 0.08929600 1.0
Cu Cu9 1 0.00000000 0.00000000 0.41070400 1.0
O O10 1 0.00000000 0.00000000 0.70648300 1.0
O O11 1 0.50000000 0.50000000 0.79351700 1.0
O O12 1 0.50000000 0.00000000 0.59087900 1.0
O O13 1 0.00000000 0.50000000 0.59087900 1.0
O O14 1 0.00000000 0.50000000 0.90912100 1.0
O O15 1 0.50000000 0.00000000 0.90912100 1.0
O O16 1 0.50000000 0.50000000 0.20648300 1.0
O O17 1 0.00000000 0.00000000 0.29351700 1.0
O O18 1 0.00000000 0.50000000 0.09087900 1.0
O O19 1 0.50000000 0.00000000 0.09087900 1.0
O O20 1 0.50000000 0.00000000 0.40912100 1.0
O O21 1 0.00000000 0.50000000 0.40912100 1.0
|
[
[
0,
0,
0
],
[
2.991355334907103,
3.103756205011629,
5.388171289048623
],
[
0.6438183390465907,
0.6680099623731907,
3.352958421116044
],
[
1.492980368587478,
1.5490794520096152,
7.77533163598507
],
[
2.1421933053662165,
2.2226867153752057,
0.9657980741796013
],
[
1.0669852712578662,
1.10707749015229,
5.5567805908864525
],
[
2.568188402695827,
2.664688677232529,
3.184349119278215
],
[
3.3743920959075187,
1.5431087461666448,
7.382998493784334
],
[
1.417646518392547,
3.428991829859055,
7.382998494271859
],
[
0.26078157804617536,
2.2286574212181747,
1.3581312163803345
],
[
2.217527155561147,
0.342774337525765,
1.3581312158928096
]
] |
[
[
3.7743324144918184,
0,
-0.7247284704051905
],
[
-0.13915874053812483,
3.7717661673848197,
-0.7247284694301411
],
[
0,
0,
10.19058665
]
] |
[
38,
60,
60,
29,
29,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.589109
| 0
| 0.058116
| 139
| 139
|
[
"Cu",
"Nd",
"O",
"Sr"
] |
mp-551826
|
mp-551826
|
NbTlBr4O
|
# generated using pymatgen
data_NbTlBr4O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25835908
_cell_length_b 7.25835908
_cell_length_c 7.84046268
_cell_angle_alpha 73.70878675
_cell_angle_beta 73.70878675
_cell_angle_gamma 32.67065748
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTlBr4O
_chemical_formula_sum 'Nb1 Tl1 Br4 O1'
_cell_volume 213.23694872
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.55680900 0.44319100 0.50000000 1
Tl Tl1 1 0.00031300 0.99968700 0.00000000 1
Br Br2 1 0.62542000 0.65154000 0.20010400 1
Br Br3 1 0.35254400 0.37945400 0.33544100 1
Br Br4 1 0.34846000 0.37458000 0.79989600 1
Br Br5 1 0.62054600 0.64745600 0.66455900 1
O O6 1 0.99520800 0.00479200 0.50000000 1
|
# generated using pymatgen
data_NbTlBr4O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.93070800
_cell_length_b 4.08295000
_cell_length_c 7.84046268
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.99689417
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTlBr4O
_chemical_formula_sum 'Nb2 Tl2 Br8 O2'
_cell_volume 426.47389743
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.44319100 0.50000000 1.0
Nb Nb1 1 0.50000000 0.94319100 0.50000000 1.0
Tl Tl2 1 0.00000000 0.99968700 0.00000000 1.0
Tl Tl3 1 0.50000000 0.49968700 0.00000000 1.0
Br Br4 1 0.36152000 0.01306000 0.20010400 1.0
Br Br5 1 0.13400100 0.51345500 0.33544100 1.0
Br Br6 1 0.13848000 0.51306000 0.79989600 1.0
Br Br7 1 0.36599900 0.01345500 0.66455900 1.0
Br Br8 1 0.86152000 0.51306000 0.20010400 1.0
Br Br9 1 0.63400100 0.01345500 0.33544100 1.0
Br Br10 1 0.63848000 0.01306000 0.79989600 1.0
Br Br11 1 0.86599900 0.51345500 0.66455900 1.0
O O12 1 0.00000000 0.00479200 0.50000000 1.0
O O13 1 0.50000000 0.50479200 0.50000000 1.0
|
[
[
1.8095266934270198,
0,
3.92023134
],
[
4.081672036598165,
0,
7.84046268
],
[
0.053323326999321664,
4.816250087377288,
0.09671799537758528
],
[
2.096411092223376,
1.785191214756151,
2.084330728472604
],
[
2.0947983269733967,
1.8448614519252224,
5.707633337060544
],
[
0.05493609224930168,
4.8759203245463585,
3.7200206039655264
],
[
0.0195654963997516,
0,
3.920231340000001
]
] |
[
[
4.0829499999481484,
0,
2.500085824257593e-16
],
[
-2.0414749999740756,
6.66111153930251,
-2.03611134756187
],
[
0,
0,
7.84046268
]
] |
[
41,
81,
35,
35,
35,
35,
8
] |
[
1,
1,
1
] | -1.638276
| 1.3074
| 0
| 5
| 5
|
[
"Br",
"Nb",
"O",
"Tl"
] |
mp-557341
|
mp-557341
|
TmMn4(CuO4)3
|
# generated using pymatgen
data_TmMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40315281
_cell_length_b 6.40315281
_cell_length_c 6.40315281
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMn4(CuO4)3
_chemical_formula_sum 'Tm1 Mn4 Cu3 O12'
_cell_volume 202.09692645
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 0.50000000 0.00000000 1
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1
Cu Cu7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.30053700 0.46974800 0.16921100 1
O O9 1 0.16921100 0.69946300 0.86867400 1
O O10 1 0.30053700 0.13132600 0.83078900 1
O O11 1 0.83078900 0.69946300 0.53025200 1
O O12 1 0.69946300 0.53025200 0.83078900 1
O O13 1 0.69946300 0.86867400 0.16921100 1
O O14 1 0.83078900 0.30053700 0.13132600 1
O O15 1 0.16921100 0.30053700 0.46974800 1
O O16 1 0.53025200 0.83078900 0.69946300 1
O O17 1 0.86867400 0.16921100 0.69946300 1
O O18 1 0.46974800 0.16921100 0.30053700 1
O O19 1 0.13132600 0.83078900 0.30053700 1
|
# generated using pymatgen
data_TmMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39372400
_cell_length_b 7.39372400
_cell_length_c 7.39372400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMn4(CuO4)3
_chemical_formula_sum 'Tm2 Mn8 Cu6 O24'
_cell_volume 404.19385247
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn3 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn4 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn5 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn6 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn8 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn9 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu14 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.50000000 1.0
O O16 1 0.00000000 0.30053700 0.16921100 1.0
O O17 1 0.16921100 0.00000000 0.69946300 1.0
O O18 1 0.50000000 0.80053700 0.33078900 1.0
O O19 1 0.33078900 0.50000000 0.19946300 1.0
O O20 1 0.50000000 0.19946300 0.33078900 1.0
O O21 1 0.00000000 0.69946300 0.16921100 1.0
O O22 1 0.33078900 0.50000000 0.80053700 1.0
O O23 1 0.16921100 0.00000000 0.30053700 1.0
O O24 1 0.19946300 0.33078900 0.50000000 1.0
O O25 1 0.69946300 0.16921100 0.00000000 1.0
O O26 1 0.30053700 0.16921100 0.00000000 1.0
O O27 1 0.80053700 0.33078900 0.50000000 1.0
O O28 1 0.50000000 0.80053700 0.66921100 1.0
O O29 1 0.66921100 0.50000000 0.19946300 1.0
O O30 1 0.00000000 0.30053700 0.83078900 1.0
O O31 1 0.83078900 0.00000000 0.69946300 1.0
O O32 1 0.00000000 0.69946300 0.83078900 1.0
O O33 1 0.50000000 0.19946300 0.66921100 1.0
O O34 1 0.83078900 0.00000000 0.30053700 1.0
O O35 1 0.66921100 0.50000000 0.80053700 1.0
O O36 1 0.69946300 0.83078900 0.00000000 1.0
O O37 1 0.19946300 0.66921100 0.50000000 1.0
O O38 1 0.80053700 0.66921100 0.50000000 1.0
O O39 1 0.30053700 0.83078900 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.5092375912676517,
2.6140761881889434,
-1.06719213476342
],
[
1.509237591267651,
2.6140761881889434,
1.06719213476342
],
[
3.018475182535303,
7.741617382781047e-17,
5.33596067452684
],
[
2.2046204769781694e-18,
3.8185146766864185e-18,
3.201576405
],
[
3.018475182535303,
2.54896319880836e-16,
2.13438426952684
],
[
1.509237591267651,
2.6140761881889434,
4.268768539763419
],
[
-1.5092375912676514,
2.6140761881889434,
2.1343842702365796
],
[
4.108268480913031,
1.5712532307394809,
-1.5737839733599504
],
[
-1.7149074347800597,
4.343491484618609,
-0.1291387856032604
],
[
0.11435493229034992,
1.5712532307394806,
2.005245484109994
],
[
2.3250861559792066,
0.8846608917592786,
0.5606002969195714
],
[
-1.0897932983777288,
3.6568991456384055,
3.7081682428867895
],
[
2.904120250244953,
3.6568991456384055,
0.12913878541684531
],
[
4.733382617315361,
0.8846608917592786,
2.2635230551301
],
[
0.6933890265560962,
4.343491484618609,
1.5737839726072678
],
[
1.4179226800455935,
0.6865923389802027,
4.397907325649813
],
[
0.39640427182163157,
2.45591412249876,
-0.5606002973461792
],
[
1.6005525024897078,
4.5415600373976845,
-2.2635230561229744
],
[
2.62207091071367,
2.7722382538791277,
2.694984566873018
]
] |
[
[
6.036950365070606,
0,
-2.13438427094632
],
[
-3.018475182535304,
5.228152376377887,
-2.1343842695268402
],
[
0,
0,
6.40315281
]
] |
[
69,
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.841698
| 0
| 0.048545
| 204
| 204
|
[
"Cu",
"Mn",
"O",
"Tm"
] |
mp-1186675
|
mp-1186675
|
PmYTl2
|
# generated using pymatgen
data_PmYTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43201692
_cell_length_b 5.43201692
_cell_length_c 5.43201692
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmYTl2
_chemical_formula_sum 'Pm1 Y1 Tl2'
_cell_volume 113.33612096
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PmYTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68203200
_cell_length_b 7.68203200
_cell_length_c 7.68203200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmYTl2
_chemical_formula_sum 'Pm4 Y4 Tl8'
_cell_volume 453.34448373
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.1361764310046016,
2.2176116213607777,
5.432016920000001
],
[
0,
0,
0
],
[
4.704264646506903,
3.3264174320411675,
8.14802538
],
[
1.5680882155023006,
1.1088058106803877,
2.7160084600000003
]
] |
[
[
4.704264646506903,
0,
2.7160084600000007
],
[
1.568088215502301,
4.435223242721557,
2.7160084600000003
],
[
0,
0,
5.43201692
]
] |
[
61,
39,
81,
81
] |
[
1,
1,
1
] | -0.383758
| 0
| 0
| 225
| 225
|
[
"Pm",
"Tl",
"Y"
] |
mp-849377
|
mp-849377
|
Ni6OF11
|
# generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63576113
_cell_length_b 5.63576113
_cell_length_c 7.30872937
_cell_angle_alpha 72.74159722
_cell_angle_beta 72.74159722
_cell_angle_gamma 72.70963772
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni6OF11
_chemical_formula_sum 'Ni6 O1 F11'
_cell_volume 206.06065144
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.33326100 0.33326100 0.16656000 1
Ni Ni1 1 0.66518200 0.66518200 0.33950900 1
Ni Ni2 1 0.33990700 0.33990700 0.66813100 1
Ni Ni3 1 0.00097500 0.00097500 0.49989300 1
Ni Ni4 1 0.66309800 0.66309800 0.82845700 1
Ni Ni5 1 0.99826400 0.99826400 0.99939700 1
O O6 1 0.56619800 0.56619800 0.62963700 1
F F7 1 0.96984500 0.36218000 0.33298500 1
F F8 1 0.63872900 0.03034400 0.66697700 1
F F9 1 0.10567400 0.10567400 0.70086900 1
F F10 1 0.76388800 0.76388800 0.03657000 1
F F11 1 0.43358000 0.43358000 0.36865600 1
F F12 1 0.89883500 0.89883500 0.29742600 1
F F13 1 0.23137300 0.23137300 0.96500400 1
F F14 1 0.69643700 0.30223000 0.99998300 1
F F15 1 0.36218000 0.96984500 0.33298500 1
F F16 1 0.03034400 0.63872900 0.66697700 1
F F17 1 0.30223000 0.69643700 0.99998300 1
|
# generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07765000
_cell_length_b 6.68157800
_cell_length_c 7.30872937
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.61593858
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni6OF11
_chemical_formula_sum 'Ni12 O2 F22'
_cell_volume 412.12130252
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.16673900 0.50000000 0.16656000 1.0
Ni Ni1 1 0.83481800 0.50000000 0.33950900 1.0
Ni Ni2 1 0.16009300 0.50000000 0.66813100 1.0
Ni Ni3 1 0.49902500 0.50000000 0.49989300 1.0
Ni Ni4 1 0.83690200 0.50000000 0.82845700 1.0
Ni Ni5 1 0.50173600 0.50000000 0.99939700 1.0
Ni Ni6 1 0.66673900 0.00000000 0.16656000 1.0
Ni Ni7 1 0.33481800 0.00000000 0.33950900 1.0
Ni Ni8 1 0.66009300 0.00000000 0.66813100 1.0
Ni Ni9 1 0.99902500 0.00000000 0.49989300 1.0
Ni Ni10 1 0.33690200 0.00000000 0.82845700 1.0
Ni Ni11 1 0.00173600 0.00000000 0.99939700 1.0
O O12 1 0.93380200 0.50000000 0.62963700 1.0
O O13 1 0.43380200 0.00000000 0.62963700 1.0
F F14 1 0.83398750 0.19616750 0.33298500 1.0
F F15 1 0.16546350 0.19580750 0.66697700 1.0
F F16 1 0.39432600 0.50000000 0.70086900 1.0
F F17 1 0.73611200 0.50000000 0.03657000 1.0
F F18 1 0.06642000 0.50000000 0.36865600 1.0
F F19 1 0.60116500 0.50000000 0.29742600 1.0
F F20 1 0.26862700 0.50000000 0.96500400 1.0
F F21 1 0.00066650 0.30289650 0.99998300 1.0
F F22 1 0.83398750 0.80383250 0.33298500 1.0
F F23 1 0.16546350 0.80419250 0.66697700 1.0
F F24 1 0.00066650 0.69710350 0.99998300 1.0
F F25 1 0.33398750 0.69616750 0.33298500 1.0
F F26 1 0.66546350 0.69580750 0.66697700 1.0
F F27 1 0.89432600 0.00000000 0.70086900 1.0
F F28 1 0.23611200 0.00000000 0.03657000 1.0
F F29 1 0.56642000 0.00000000 0.36865600 1.0
F F30 1 0.10116500 0.00000000 0.29742600 1.0
F F31 1 0.76862700 0.00000000 0.96500400 1.0
F F32 1 0.50066650 0.80289650 0.99998300 1.0
F F33 1 0.33398750 0.30383250 0.33298500 1.0
F F34 1 0.66546350 0.30419250 0.66697700 1.0
F F35 1 0.50066650 0.19710350 0.99998300 1.0
|
[
[
4.411526649964492,
3.49272031041656,
8.320998367351788
],
[
2.2153474296356013,
1.7539481399663912,
5.946999312587162
],
[
4.367552911941572,
3.4579051590859367,
4.632927088206089
],
[
6.610120919101443,
5.233404537778507,
6.995939878782457
],
[
2.229136365843812,
1.764865199155831,
2.380379712311834
],
[
0.011486369125457162,
0.009094056983141842,
0.010212440880562113
],
[
2.870282200093135,
2.272477020392274,
4.157540080659157
],
[
3.469987383279888,
0.15796733198539628,
5.9919042264722675
],
[
5.664715316857732,
1.8925225002054795,
4.659320601822377
],
[
5.917372439224561,
4.684937560775056,
5.176941615793337
],
[
1.5622520662154393,
1.2368755659007113,
7.831020323378377
],
[
3.747758755784329,
2.9671980163544474,
6.508461282288879
],
[
0.6693655141572002,
0.5299540752877674,
5.47322441205753
],
[
5.085675945733275,
4.026461829943275,
2.8261061886721435
],
[
4.130176083041362,
1.5902184446852246,
1.674379866137486
],
[
0.949717349771624,
3.3412277793707736,
5.991904226472267
],
[
3.1414591077031404,
5.079554676293542,
4.659320601822377
],
[
2.495215884413512,
3.6552765789902244,
1.6743798661374854
]
] |
[
[
5.382019126166029,
0,
1.6720268060057892
],
[
1.2345529507103685,
5.238512087063394,
1.6720268060057892
],
[
0,
0,
7.30872937
]
] |
[
28,
28,
28,
28,
28,
28,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.158253
| 0.8951
| 0.035662
| 8
| 8
|
[
"F",
"Ni",
"O"
] |
mp-22643
|
mp-22643
|
Tb3(CoGe2)2
|
# generated using pymatgen
data_Tb3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76522898
_cell_length_b 5.76522898
_cell_length_c 8.06449586
_cell_angle_alpha 73.62302585
_cell_angle_beta 73.62302585
_cell_angle_gamma 42.34000449
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3(CoGe2)2
_chemical_formula_sum 'Tb3 Co2 Ge4'
_cell_volume 172.08677996
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Tb Tb1 1 0.37712100 0.37712100 0.69244200 1
Tb Tb2 1 0.62287900 0.62287900 0.30755800 1
Co Co3 1 0.69261200 0.69261200 0.62753800 1
Co Co4 1 0.30738800 0.30738800 0.37246200 1
Ge Ge5 1 0.09925100 0.09925100 0.60071200 1
Ge Ge6 1 0.29085100 0.29085100 0.08118000 1
Ge Ge7 1 0.70914900 0.70914900 0.91882000 1
Ge Ge8 1 0.90074900 0.90074900 0.39928800 1
|
# generated using pymatgen
data_Tb3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75230201
_cell_length_b 4.16406800
_cell_length_c 8.06449586
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.59948770
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3(CoGe2)2
_chemical_formula_sum 'Tb6 Co4 Ge8'
_cell_volume 344.17356021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.87712100 0.50000000 0.30755800 1.0
Tb Tb2 1 0.62287900 0.00000000 0.69244200 1.0
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0
Tb Tb4 1 0.37712100 0.00000000 0.30755800 1.0
Tb Tb5 1 0.12287900 0.50000000 0.69244200 1.0
Co Co6 1 0.69261200 0.00000000 0.37246200 1.0
Co Co7 1 0.80738800 0.50000000 0.62753800 1.0
Co Co8 1 0.19261200 0.50000000 0.37246200 1.0
Co Co9 1 0.30738800 0.00000000 0.62753800 1.0
Ge Ge10 1 0.59925100 0.50000000 0.39928800 1.0
Ge Ge11 1 0.79085100 0.50000000 0.91882000 1.0
Ge Ge12 1 0.70914900 0.00000000 0.08118000 1.0
Ge Ge13 1 0.90074900 0.00000000 0.60071200 1.0
Ge Ge14 1 0.09925100 0.00000000 0.39928800 1.0
Ge Ge15 1 0.29085100 0.00000000 0.91882000 1.0
Ge Ge16 1 0.20914900 0.50000000 0.08118000 1.0
Ge Ge17 1 0.40074900 0.50000000 0.60071200 1.0
|
[
[
0,
0,
0
],
[
2.082034001373018,
1.2593896971207472,
5.184706091673745
],
[
-1.3217149109128894e-16,
3.8651218024875944,
1.2542493968373314
],
[
-2.625075413640021e-16,
3.1504266816832183,
4.061434395570206
],
[
2.0820340013730174,
1.974084817925124,
2.3775210929408708
],
[
2.082034001373017,
4.107285717913087,
3.5415720803846913
],
[
2.0820340013730174,
2.14357291126317,
-0.025284512398273083
],
[
-6.920702395850096e-16,
2.980938588345172,
6.46424000090935
],
[
1.87778690818535e-16,
1.017225781695255,
2.897383408126385
]
] |
[
[
4.164068002746036,
0,
2.549756275497422e-16
],
[
-2.082034001373019,
5.124511499608342,
-1.6255403714889227
],
[
0,
0,
8.06449586
]
] |
[
65,
65,
65,
27,
27,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.719763
| 0
| 0.011309
| 12
| 12
|
[
"Co",
"Ge",
"Tb"
] |
mp-4437
|
mp-4437
|
NdTe2Se
|
# generated using pymatgen
data_NdTe2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.42134390
_cell_length_b 13.42134390
_cell_length_c 4.31138300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.55954969
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTe2Se
_chemical_formula_sum 'Nd2 Te4 Se2'
_cell_volume 245.65957481
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18022900 0.81977100 0.25000000 1
Nd Nd1 1 0.81977100 0.18022900 0.75000000 1
Te Te2 1 0.41997300 0.58002700 0.75000000 1
Te Te3 1 0.58002700 0.41997300 0.25000000 1
Te Te4 1 0.91997300 0.08002700 0.25000000 1
Te Te5 1 0.08002700 0.91997300 0.75000000 1
Se Se6 1 0.29384800 0.70615200 0.25000000 1
Se Se7 1 0.70615200 0.29384800 0.75000000 1
|
# generated using pymatgen
data_NdTe2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30099400
_cell_length_b 26.49587400
_cell_length_c 4.31138300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTe2Se
_chemical_formula_sum 'Nd4 Te8 Se4'
_cell_volume 491.31914954
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.81977100 0.25000000 1.0
Nd Nd1 1 0.50000000 0.68022900 0.75000000 1.0
Nd Nd2 1 0.50000000 0.31977100 0.25000000 1.0
Nd Nd3 1 0.00000000 0.18022900 0.75000000 1.0
Te Te4 1 0.00000000 0.58002700 0.75000000 1.0
Te Te5 1 0.50000000 0.91997300 0.25000000 1.0
Te Te6 1 0.50000000 0.58002700 0.25000000 1.0
Te Te7 1 0.00000000 0.91997300 0.75000000 1.0
Te Te8 1 0.50000000 0.08002700 0.75000000 1.0
Te Te9 1 0.00000000 0.41997300 0.25000000 1.0
Te Te10 1 0.00000000 0.08002700 0.25000000 1.0
Te Te11 1 0.50000000 0.41997300 0.75000000 1.0
Se Se12 1 0.00000000 0.70615200 0.25000000 1.0
Se Se13 1 0.50000000 0.79384800 0.75000000 1.0
Se Se14 1 0.50000000 0.20615200 0.25000000 1.0
Se Se15 1 0.00000000 0.29384800 0.75000000 1.0
|
[
[
0.7651485494293832,
1.07784575,
4.71362656114058
],
[
3.4802756022297987,
3.2335372499999995,
8.018570651225247
],
[
1.7829635172447618,
3.2335372499999995,
10.983781121583617
],
[
2.462460634414419,
1.07784575,
1.7484160907822142
],
[
3.905675593074351,
1.07784575,
10.63920777776653
],
[
0.33974855858483066,
3.2335372499999995,
2.0929894345992994
],
[
1.247509396116747,
1.07784575,
7.685165748786474
],
[
2.9979147555424346,
3.2335372499999995,
5.047031463579356
]
] |
[
[
4.245424151659179,
0,
-0.6891466876341711
],
[
1.6506426002885768e-15,
4.311383,
2.639960695424157e-16
],
[
0,
0,
13.4213439
]
] |
[
60,
60,
52,
52,
52,
52,
34,
34
] |
[
1,
1,
1
] | -1.478347
| 0
| 0
| 63
| 63
|
[
"Nd",
"Se",
"Te"
] |
mp-1206860
|
mp-1206860
|
NdMgIn
|
# generated using pymatgen
data_NdMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75559810
_cell_length_b 7.75559810
_cell_length_c 4.74822500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000082
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMgIn
_chemical_formula_sum 'Nd3 Mg3 In3'
_cell_volume 247.33894789
_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 0.57258500 0.00000000 0.00000000 1
Nd Nd1 1 0.00000000 0.57258500 0.00000000 1
Nd Nd2 1 0.42741500 0.42741500 0.00000000 1
Mg Mg3 1 0.24197000 0.00000000 0.50000000 1
Mg Mg4 1 0.00000000 0.24197000 0.50000000 1
Mg Mg5 1 0.75803000 0.75803000 0.50000000 1
In In6 1 0.33333300 0.66666700 0.50000000 1
In In7 1 0.66666700 0.33333300 0.50000000 1
In In8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_NdMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75559810
_cell_length_b 7.75559810
_cell_length_c 4.74822500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMgIn
_chemical_formula_sum 'Nd3 Mg3 In3'
_cell_volume 247.33895020
_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 0.57258500 0.00000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.57258500 0.00000000 1.0
Nd Nd2 1 0.42741500 0.42741500 0.00000000 1.0
Mg Mg3 1 0.24197000 0.00000000 0.50000000 1.0
Mg Mg4 1 0.00000000 0.24197000 0.50000000 1.0
Mg Mg5 1 0.75803000 0.75803000 0.50000000 1.0
In In6 1 0.33333333 0.66666667 0.50000000 1.0
In In7 1 0.66666667 0.33333333 0.50000000 1.0
In In8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.0990871430509523e-15,
2.8707520472572385,
1.657429522041091
],
[
2.5714753648116052e-15,
6.716544920644429,
0.5629401842136755
],
[
4.7482250000000015,
3.8457928733871913,
5.535228585995584
],
[
2.3741125000000016,
5.091342546196096,
2.939488086737267
],
[
2.3741125000000025,
6.716544920644429,
-2.0011768816178246
],
[
2.3741125,
1.6252023744483333,
6.817287087130908
],
[
2.3741125000000016,
4.477696613762953,
6.408344967600394e-8
],
[
2.3741125000000007,
2.2388483068814775,
3.8777990820417245
],
[
0,
0,
0
]
] |
[
[
4.748225,
0,
2.90744927394072e-16
],
[
2.5714753648116052e-15,
6.716544920644429,
-3.8777989538748248
],
[
0,
0,
7.7555981
]
] |
[
60,
60,
60,
12,
12,
12,
49,
49,
49
] |
[
1,
1,
1
] | -0.411337
| 0
| 0
| 189
| 189
|
[
"In",
"Mg",
"Nd"
] |
mp-557028
|
mp-557028
|
Sr2LaTa3O11
|
# generated using pymatgen
data_Sr2LaTa3O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46003681
_cell_length_b 11.46003681
_cell_length_c 11.46003681
_cell_angle_alpha 159.99589298
_cell_angle_beta 150.90044617
_cell_angle_gamma 35.56619154
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LaTa3O11
_chemical_formula_sum 'Sr2 La1 Ta3 O11'
_cell_volume 250.13218057
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20484000 0.20484000 0.00000000 1
Sr Sr1 1 0.79516000 0.79516000 0.00000000 1
La La2 1 0.50000000 0.00000000 0.50000000 1
Ta Ta3 1 0.63504500 0.63504500 0.00000000 1
Ta Ta4 1 0.36495500 0.36495500 0.00000000 1
Ta Ta5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.32305700 0.55946200 0.76359400 1
O O7 1 0.79586800 0.55946200 0.23640600 1
O O8 1 0.06788800 0.30539400 0.76249400 1
O O9 1 0.45710000 0.69460600 0.76249400 1
O O10 1 0.67694300 0.44053800 0.23640600 1
O O11 1 0.20413200 0.44053800 0.76359400 1
O O12 1 0.00000000 0.00000000 0.00000000 1
O O13 1 0.62014300 0.12014300 0.50000000 1
O O14 1 0.37985700 0.87985700 0.50000000 1
O O15 1 0.93211200 0.69460600 0.23750600 1
O O16 1 0.54290000 0.30539400 0.23750600 1
|
# generated using pymatgen
data_Sr2LaTa3O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98083800
_cell_length_b 5.75800400
_cell_length_c 21.82494200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LaTa3O11
_chemical_formula_sum 'Sr4 La2 Ta6 O22'
_cell_volume 500.26436140
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.29516000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.20484000 1.0
Sr Sr2 1 0.00000000 0.00000000 0.79516000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.70484000 1.0
La La4 1 0.00000000 0.50000000 0.00000000 1.0
La La5 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta6 1 0.00000000 0.00000000 0.36495500 1.0
Ta Ta7 1 0.50000000 0.50000000 0.13504500 1.0
Ta Ta8 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta9 1 0.50000000 0.50000000 0.86495500 1.0
Ta Ta10 1 0.00000000 0.00000000 0.63504500 1.0
Ta Ta11 1 0.00000000 0.50000000 0.50000000 1.0
O O12 1 0.00000000 0.76359450 0.44053750 1.0
O O13 1 0.00000000 0.23640550 0.44053750 1.0
O O14 1 0.50000000 0.26249400 0.19460600 1.0
O O15 1 0.00000000 0.76249400 0.30539400 1.0
O O16 1 0.50000000 0.73640550 0.05946250 1.0
O O17 1 0.50000000 0.26359450 0.05946250 1.0
O O18 1 0.00000000 0.00000000 0.00000000 1.0
O O19 1 0.50000000 0.00000000 0.37985700 1.0
O O20 1 0.00000000 0.50000000 0.12014300 1.0
O O21 1 0.00000000 0.23750600 0.30539400 1.0
O O22 1 0.50000000 0.73750600 0.19460600 1.0
O O23 1 0.50000000 0.26359450 0.94053750 1.0
O O24 1 0.50000000 0.73640550 0.94053750 1.0
O O25 1 0.00000000 0.76249400 0.69460600 1.0
O O26 1 0.50000000 0.26249400 0.80539400 1.0
O O27 1 0.00000000 0.23640550 0.55946250 1.0
O O28 1 0.00000000 0.76359450 0.55946250 1.0
O O29 1 0.50000000 0.50000000 0.50000000 1.0
O O30 1 0.00000000 0.50000000 0.87985700 1.0
O O31 1 0.50000000 0.00000000 0.62014300 1.0
O O32 1 0.50000000 0.73750600 0.80539400 1.0
O O33 1 0.00000000 0.23750600 0.69460600 1.0
|
[
[
2.914435817415016,
4.427054447297134,
5.065086672989045
],
[
0.7507835314141711,
1.1404469955535295,
4.25701279523049
],
[
3.7927773488231162,
2.783750721425332,
10.045365253267484
],
[
1.3376401274519552,
2.0318874890755643,
7.584544545417611
],
[
2.3275792213772304,
3.5356139537751003,
1.737554922801925
],
[
1.705051674420663,
5.567501442850664,
9.667802354061818
],
[
1.5543537831820333,
3.7688811292276574,
8.81334268727472
],
[
1.674979354587642,
1.1365052045319917,
9.497289494094368
],
[
2.485291770319729,
5.1895349048984185,
2.631799814581762
],
[
1.058744417123224,
3.022596533323625,
6.003179799463382
],
[
2.110865565647153,
1.798620313623007,
0.5087567809448158
],
[
1.9902399942415443,
4.430996238318672,
-0.17519002587483398
],
[
0,
0,
0
],
[
3.3524269005967313,
2.114854395576925,
7.548537054393354
],
[
0.31279244823245467,
3.45264704727374,
1.7735624138261803
],
[
1.1799275785094565,
0.3779665379522462,
6.690299653637772
],
[
2.6064749317059626,
2.544904909527038,
3.3189196687561546
]
] |
[
[
3.9203353488170465,
0,
-0.6914057716845671
],
[
-0.2551159999878603,
5.567501442850664,
-1.446531570095898
],
[
0,
0,
11.46003681
]
] |
[
38,
38,
57,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.556914
| 3.0459
| 0.019803
| 71
| 71
|
[
"La",
"O",
"Sr",
"Ta"
] |
mp-697025
|
mp-697025
|
HI
|
# generated using pymatgen
data_HI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74254715
_cell_length_b 8.74254715
_cell_length_c 9.86937165
_cell_angle_alpha 63.73762736
_cell_angle_beta 63.73762736
_cell_angle_gamma 89.60691248
_symmetry_Int_Tables_number 1
_chemical_formula_structural HI
_chemical_formula_sum 'H8 I8'
_cell_volume 589.66688876
_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
H H0 1 0.56071400 0.75739500 0.02009200 1
H H1 1 0.24260500 0.43928600 0.47990800 1
H H2 1 0.43928600 0.24260500 0.97990800 1
H H3 1 0.75739500 0.56071400 0.52009200 1
H H4 1 0.76651400 0.43000500 0.99885900 1
H H5 1 0.56999500 0.23348600 0.50114100 1
H H6 1 0.23348600 0.56999500 0.00114100 1
H H7 1 0.43000500 0.76651400 0.49885900 1
I I8 1 0.74594800 0.74888000 0.02359000 1
I I9 1 0.25112000 0.25405200 0.47641000 1
I I10 1 0.25405200 0.25112000 0.97641000 1
I I11 1 0.74888000 0.74594800 0.52359000 1
I I12 1 0.76526800 0.24423700 0.99642500 1
I I13 1 0.75576300 0.23473200 0.50357500 1
I I14 1 0.23473200 0.75576300 0.00357500 1
I I15 1 0.24423700 0.76526800 0.49642500 1
|
# generated using pymatgen
data_HI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40616801
_cell_length_b 12.32134401
_cell_length_c 9.86937165
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.58162753
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HI
_chemical_formula_sum 'H16 I16'
_cell_volume 1179.33377829
_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
H H0 1 0.15905450 0.59834050 0.97990800 1.0
H H1 1 0.84094550 0.59834050 0.52009200 1.0
H H2 1 0.84094550 0.40165950 0.02009200 1.0
H H3 1 0.15905450 0.40165950 0.47990800 1.0
H H4 1 0.09825950 0.33174550 0.00114100 1.0
H H5 1 0.90174050 0.33174550 0.49885900 1.0
H H6 1 0.90174050 0.66825450 0.99885900 1.0
H H7 1 0.09825950 0.66825450 0.50114100 1.0
H H8 1 0.65905450 0.09834050 0.97990800 1.0
H H9 1 0.34094550 0.09834050 0.52009200 1.0
H H10 1 0.34094550 0.90165950 0.02009200 1.0
H H11 1 0.65905450 0.90165950 0.47990800 1.0
H H12 1 0.59825950 0.83174550 0.00114100 1.0
H H13 1 0.40174050 0.83174550 0.49885900 1.0
H H14 1 0.40174050 0.16825450 0.99885900 1.0
H H15 1 0.59825950 0.16825450 0.50114100 1.0
I I16 1 0.24741400 0.50146600 0.97641000 1.0
I I17 1 0.75258600 0.50146600 0.52359000 1.0
I I18 1 0.75258600 0.49853400 0.02359000 1.0
I I19 1 0.24741400 0.49853400 0.47641000 1.0
I I20 1 0.00475250 0.23948450 0.00357500 1.0
I I21 1 0.99524750 0.23948450 0.49642500 1.0
I I22 1 0.99524750 0.76051550 0.99642500 1.0
I I23 1 0.00475250 0.76051550 0.50357500 1.0
I I24 1 0.74741400 0.00146600 0.97641000 1.0
I I25 1 0.25258600 0.00146600 0.52359000 1.0
I I26 1 0.25258600 0.99853400 0.02359000 1.0
I I27 1 0.74741400 0.99853400 0.47641000 1.0
I I28 1 0.50475250 0.73948450 0.00357500 1.0
I I29 1 0.49524750 0.73948450 0.49642500 1.0
I I30 1 0.49524750 0.26051550 0.99642500 1.0
I I31 1 0.50475250 0.26051550 0.50357500 1.0
|
[
[
3.00105502204101,
5.771877770514424,
5.297298375245041
],
[
1.0929524520593332,
3.347665482737804,
7.374233128000447
],
[
2.997211515471844,
1.8488191848581672,
12.308918953000447
],
[
4.9053140854535195,
4.273031472634787,
10.231984200245043
],
[
5.217554551915257,
3.276937794294991,
14.486752123991657
],
[
4.038781210229769,
1.7793260493221246,
8.05415102925383
],
[
0.780711985597596,
4.3437591610776,
3.119465204253832
],
[
1.9594853272830846,
5.841370906050466,
9.552066298991656
],
[
4.468994621412671,
5.706987535939425,
6.015445252983673
],
[
1.5008843871882611,
1.9360533029063174,
6.656086250261815
],
[
1.5292719161001818,
1.913709419433165,
11.590772075261814
],
[
4.497382150324592,
5.684643652466273,
10.950131077983674
],
[
5.549942652663365,
1.8612561622893355,
13.739280844559856
],
[
5.492929129224305,
1.788821437728519,
8.801622308685632
],
[
0.4483238848494879,
5.759440793083255,
3.866936483685632
],
[
0.5053374082885477,
5.831875517644071,
8.804595019559855
]
] |
[
[
7.840117053190383,
0,
3.868422839122744
],
[
-1.84185051567753,
7.6206969553725905,
3.868422839122744
],
[
0,
0,
9.86937165
]
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.176878
| 4.0849
| 0
| 15
| 15
|
[
"H",
"I"
] |
mp-1516327
|
mp-1516327
|
KSrTbWO6
|
# generated using pymatgen
data_KSrTbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94386236
_cell_length_b 5.94386236
_cell_length_c 5.94386236
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSrTbWO6
_chemical_formula_sum 'K1 Sr1 Tb1 W1 O6'
_cell_volume 148.48795769
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Tb Tb2 1 -0.00000000 -0.00000000 -0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73228303 0.26771697 0.26771697 1
O O5 1 0.26771697 0.73228303 0.73228303 1
O O6 1 0.73228303 0.26771697 0.73228303 1
O O7 1 0.26771697 0.73228303 0.26771697 1
O O8 1 0.73228303 0.73228303 0.26771697 1
O O9 1 0.26771697 0.26771697 0.73228303 1
|
# generated using pymatgen
data_KSrTbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40589076
_cell_length_b 8.40589076
_cell_length_c 8.40589076
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSrTbWO6
_chemical_formula_sum 'K4 Sr4 Tb4 W4 O24'
_cell_volume 593.95183125
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.75000000 0.75000000 1.0
K K2 1 0.25000000 0.25000000 0.75000000 1.0
K K3 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.25000000 0.25000000 1.0
Tb Tb8 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb9 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb10 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.00000000 0.00000000 0.50000000 1.0
W W13 1 0.00000000 0.50000000 0.00000000 1.0
W W14 1 0.50000000 0.00000000 0.00000000 1.0
W W15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.26771697 1.0
O O17 1 0.00000000 0.00000000 0.73228303 1.0
O O18 1 0.00000000 0.76771697 0.50000000 1.0
O O19 1 0.00000000 0.23228303 0.50000000 1.0
O O20 1 0.73228303 0.00000000 0.00000000 1.0
O O21 1 0.76771697 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.76771697 1.0
O O23 1 0.00000000 0.50000000 0.23228303 1.0
O O24 1 0.00000000 0.26771697 0.00000000 1.0
O O25 1 0.00000000 0.73228303 0.00000000 1.0
O O26 1 0.73228303 0.50000000 0.50000000 1.0
O O27 1 0.76771697 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.76771697 1.0
O O29 1 0.50000000 0.00000000 0.23228303 1.0
O O30 1 0.50000000 0.76771697 0.00000000 1.0
O O31 1 0.50000000 0.23228303 0.00000000 1.0
O O32 1 0.23228303 0.00000000 0.50000000 1.0
O O33 1 0.26771697 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.26771697 1.0
O O35 1 0.50000000 0.50000000 0.73228303 1.0
O O36 1 0.50000000 0.26771697 0.50000000 1.0
O O37 1 0.50000000 0.73228303 0.50000000 1.0
O O38 1 0.23228303 0.50000000 0.00000000 1.0
O O39 1 0.26771697 0.50000000 0.50000000 1.0
|
[
[
5.147535800358126,
3.639857470833753,
8.915793540000001
],
[
1.7158452667860415,
1.2132858236112496,
2.9719311799999995
],
[
0,
0,
0
],
[
3.4316905335720835,
2.4265716472225014,
5.94386236
],
[
2.634567058411643,
3.5538744766803694,
4.56320400111625
],
[
4.228814008732523,
1.2992688177646337,
7.3245207188837504
],
[
4.228814008732523,
1.2992688177646337,
4.56320400111625
],
[
2.634567058411643,
3.5538744766803694,
7.3245207188837504
],
[
5.025937483892964,
3.5538744766803694,
5.94386236
],
[
1.8374435832512028,
1.299268817764634,
5.94386236
]
] |
[
[
5.147535800358126,
0,
2.9719311800000003
],
[
1.7158452667860422,
4.853143294445005,
2.9719311800000003
],
[
0,
0,
5.94386236
]
] |
[
19,
38,
65,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.941544
| 2.8874
| 0.008607
| 216
| 216
|
[
"K",
"O",
"Sr",
"Tb",
"W"
] |
mp-1111238
|
mp-1111238
|
K2NaBiBr6
|
# generated using pymatgen
data_K2NaBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13011012
_cell_length_b 8.13011012
_cell_length_c 8.13011012
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaBiBr6
_chemical_formula_sum 'K2 Na1 Bi1 Br6'
_cell_volume 379.99185415
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75134700 0.24865300 0.24865300 1
Br Br5 1 0.24865300 0.24865300 0.75134700 1
Br Br6 1 0.24865300 0.75134700 0.75134700 1
Br Br7 1 0.24865300 0.75134700 0.24865300 1
Br Br8 1 0.75134700 0.24865300 0.75134700 1
Br Br9 1 0.75134700 0.75134700 0.24865300 1
|
# generated using pymatgen
data_K2NaBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.49771200
_cell_length_b 11.49771200
_cell_length_c 11.49771200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaBiBr6
_chemical_formula_sum 'K8 Na4 Bi4 Br24'
_cell_volume 1519.96741473
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24865300 0.00000000 1.0
Br Br17 1 0.74865300 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75134700 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74865300 1.0
Br Br20 1 0.00000000 0.50000000 0.25134700 1.0
Br Br21 1 0.75134700 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74865300 0.50000000 1.0
Br Br23 1 0.74865300 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25134700 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24865300 1.0
Br Br26 1 0.00000000 0.00000000 0.75134700 1.0
Br Br27 1 0.75134700 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24865300 0.50000000 1.0
Br Br29 1 0.24865300 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75134700 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24865300 1.0
Br Br32 1 0.50000000 0.50000000 0.75134700 1.0
Br Br33 1 0.25134700 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74865300 0.00000000 1.0
Br Br35 1 0.24865300 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25134700 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74865300 1.0
Br Br38 1 0.50000000 0.00000000 0.25134700 1.0
Br Br39 1 0.25134700 0.50000000 0.00000000 1.0
|
[
[
2.3469606331616504,
1.659551778886476,
4.065055060000001
],
[
7.040881899484951,
4.978655336659428,
12.195165180000002
],
[
4.693921266323302,
3.319103557772951,
8.130110120000001
],
[
0,
0,
0
],
[
3.514118237796738,
4.987597001644068,
6.08663133166836
],
[
2.334315209270175,
1.6506101139018357,
8.13011012
],
[
5.873724294849863,
1.6506101139018357,
10.17358890833164
],
[
3.514118237796738,
4.987597001644068,
10.17358890833164
],
[
5.873724294849863,
1.6506101139018357,
6.08663133166836
],
[
7.053527323376425,
4.987597001644067,
8.130110120000001
]
] |
[
[
7.04088189948495,
0,
4.065055060000001
],
[
2.3469606331616504,
6.638207115545904,
4.065055060000001
],
[
0,
0,
8.13011012
]
] |
[
19,
19,
11,
83,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.606065
| 3.1512
| 0.043215
| 225
| 225
|
[
"Bi",
"Br",
"K",
"Na"
] |
mp-864788
|
mp-864788
|
NbInRu2
|
# generated using pymatgen
data_NbInRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52011363
_cell_length_b 4.52011363
_cell_length_c 4.52011363
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbInRu2
_chemical_formula_sum 'Nb1 In1 Ru2'
_cell_volume 65.30298902
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_NbInRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39240600
_cell_length_b 6.39240600
_cell_length_c 6.39240600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbInRu2
_chemical_formula_sum 'Nb4 In4 Ru8'
_cell_volume 261.21195596
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb2 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.609688821048196,
1.8453286621499059,
4.52011363
],
[
0,
0,
0
],
[
1.304844410524098,
0.9226643310749534,
2.2600568150000004
],
[
3.9145332315722934,
2.767992993224859,
6.780170445
]
] |
[
[
3.9145332315722943,
0,
2.2600568150000004
],
[
1.304844410524097,
3.6906573242998117,
2.260056815000001
],
[
0,
0,
4.520113629999999
]
] |
[
41,
49,
44,
44
] |
[
1,
1,
1
] | -0.251739
| 0
| 0
| 225
| 225
|
[
"Nb",
"In",
"Ru"
] |
mp-510589
|
mp-510589
|
MnCuO2
|
# generated using pymatgen
data_MnCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20470348
_cell_length_b 5.25781928
_cell_length_c 6.08400588
_cell_angle_alpha 108.62692825
_cell_angle_beta 95.23453868
_cell_angle_gamma 84.90339818
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCuO2
_chemical_formula_sum 'Mn2 Cu2 O4'
_cell_volume 96.54525846
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49999600 0.49999700 0.00000500 1
Mn Mn1 1 0.00001200 0.00001100 0.99999500 1
Cu Cu2 1 0.49999800 0.99999800 0.50000100 1
Cu Cu3 1 0.99999600 0.49999900 0.50000100 1
O O4 1 0.51547300 0.11454600 0.81935200 1
O O5 1 0.01547500 0.61452200 0.81930600 1
O O6 1 0.98452300 0.38547400 0.18069200 1
O O7 1 0.48452600 0.88545200 0.18064800 1
|
# generated using pymatgen
data_MnCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68016047
_cell_length_b 2.95470325
_cell_length_c 5.93684530
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.30768977
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCuO2
_chemical_formula_sum 'Mn2 Cu2 O4'
_cell_volume 96.54864275
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.09466450 0.50000000 0.81932900 1.0
O O5 1 0.40533550 0.00000000 0.18067100 1.0
O O6 1 0.59466450 0.00000000 0.81932900 1.0
O O7 1 0.90533550 0.50000000 0.18067100 1.0
|
[
[
1.7532729662611402,
2.486228604201522,
0.985909945829625
],
[
3.5064767476920062,
4.972372677137688,
8.05570011475509
],
[
1.595676278285155,
0.000009944854747963572,
3.1882001578528594
],
[
0.1576030706530474,
2.486218659346774,
3.881698000707888
],
[
1.8253670583873245,
4.402855707875061,
6.613612548617898
],
[
3.2634475151589775,
1.9167613592126331,
5.91987346705427
],
[
0.2430786389721599,
3.0556859043356632,
2.1358741835436255
],
[
1.6811552740453222,
0.5695816108184868,
1.442143618872865
]
] |
[
[
3.191338530496266,
0,
0.2923743807074126
],
[
0.3151799802378889,
4.9724273738388005,
1.6793722556644581
],
[
0,
0,
6.08400588
]
] |
[
25,
25,
29,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.539728
| 0.1654
| 0
| 12
| 12
|
[
"Mn",
"Cu",
"O"
] |
mp-1076931
|
mp-1076931
|
Eu(SiPt)2
|
# generated using pymatgen
data_Eu(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83584016
_cell_length_b 5.83584016
_cell_length_c 5.83584016
_cell_angle_alpha 137.10844709
_cell_angle_beta 137.10844709
_cell_angle_gamma 62.27123469
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(SiPt)2
_chemical_formula_sum 'Eu1 Si2 Pt2'
_cell_volume 90.96568443
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Si Si1 1 0.87770000 0.87770000 0.00000000 1
Si Si2 1 0.12230000 0.12230000 0.00000000 1
Pt Pt3 1 0.75000000 0.25000000 0.50000000 1
Pt Pt4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Eu(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26740600
_cell_length_b 4.26740600
_cell_length_c 9.99032600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(SiPt)2
_chemical_formula_sum 'Eu2 Si4 Pt4'
_cell_volume 181.93136881
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1.0
Eu Eu1 1 0.00000000 0.00000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.62230000 1.0
Si Si3 1 0.00000000 0.00000000 0.87770000 1.0
Si Si4 1 0.00000000 0.00000000 0.12230000 1.0
Si Si5 1 0.50000000 0.50000000 0.37770000 1.0
Pt Pt6 1 0.50000000 0.00000000 0.75000000 1.0
Pt Pt7 1 0.00000000 0.50000000 0.75000000 1.0
Pt Pt8 1 0.00000000 0.50000000 0.25000000 1.0
Pt Pt9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
1.6795268163269756,
1.9621882301566227,
4.275588896737203
],
[
2.9482413733803727,
3.444425219216936,
1.6695285893324865
],
[
0.41081225927357823,
0.47995124109630993,
1.0458090441419199
],
[
2.8257373481949597,
0.9810941150783113,
1.3576688168308388
],
[
0.533316284458991,
2.9432823452349344,
1.357668816643567
]
] |
[
[
3.971947880062945,
0,
-1.5602512630755243
],
[
-0.6128942474089935,
3.9243764603132463,
-1.560251263450068
],
[
0,
0,
5.835840159999999
]
] |
[
63,
14,
14,
78,
78
] |
[
1,
1,
1
] | -0.891026
| 0
| 0.005892
| 139
| 139
|
[
"Eu",
"Pt",
"Si"
] |
mp-753845
|
mp-753845
|
LiCuO2
|
# generated using pymatgen
data_LiCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36356400
_cell_length_b 5.44972790
_cell_length_c 6.79641523
_cell_angle_alpha 99.00871621
_cell_angle_beta 101.07283455
_cell_angle_gamma 105.51296804
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuO2
_chemical_formula_sum 'Li4 Cu4 O8'
_cell_volume 183.25964485
_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 0.47399800 0.21264200 0.55678400 1
Li Li1 1 0.57377400 0.65219000 0.85139500 1
Li Li2 1 0.42128500 0.89603000 0.14846400 1
Li Li3 1 0.41798100 0.38479700 0.12946000 1
Cu Cu4 1 0.03562700 0.44194800 0.74409300 1
Cu Cu5 1 0.03903500 0.94280900 0.74054700 1
Cu Cu6 1 0.94405100 0.05232100 0.25894700 1
Cu Cu7 1 0.95066200 0.55470100 0.26188000 1
O O8 1 0.26597900 0.77447700 0.85856000 1
O O9 1 0.29086200 0.27683100 0.81640400 1
O O10 1 0.19519800 0.37719900 0.32972400 1
O O11 1 0.19450500 0.88762800 0.33309300 1
O O12 1 0.79019800 0.61098200 0.66521300 1
O O13 1 0.80863700 0.11100000 0.63224100 1
O O14 1 0.70337000 0.71666400 0.15648000 1
O O15 1 0.70093900 0.22833000 0.19281400 1
|
# generated using pymatgen
data_LiCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36356400
_cell_length_b 5.44972790
_cell_length_c 6.79641523
_cell_angle_alpha 99.00871621
_cell_angle_beta 101.07283455
_cell_angle_gamma 105.51296804
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuO2
_chemical_formula_sum 'Li4 Cu4 O8'
_cell_volume 183.25964486
_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 0.47399800 0.21264200 0.55678400 1.0
Li Li1 1 0.57377400 0.65219000 0.85139500 1.0
Li Li2 1 0.42128500 0.89603000 0.14846400 1.0
Li Li3 1 0.41798100 0.38479700 0.12946000 1.0
Cu Cu4 1 0.03562700 0.44194800 0.74409300 1.0
Cu Cu5 1 0.03903500 0.94280900 0.74054700 1.0
Cu Cu6 1 0.94405100 0.05232100 0.25894700 1.0
Cu Cu7 1 0.95066200 0.55470100 0.26188000 1.0
O O8 1 0.26597900 0.77447700 0.85856000 1.0
O O9 1 0.29086200 0.27683100 0.81640400 1.0
O O10 1 0.19519800 0.37719900 0.32972400 1.0
O O11 1 0.19450500 0.88762800 0.33309300 1.0
O O12 1 0.79019800 0.61098200 0.66521300 1.0
O O13 1 0.80863700 0.11100000 0.63224100 1.0
O O14 1 0.70337000 0.71666400 0.15648000 1.0
O O15 1 0.70093900 0.22833000 0.19281400 1.0
|
[
[
2.1436604374205026,
1.0892902538933587,
3.1144091693967058
],
[
1.9426258046927611,
3.3409402220008726,
4.638842074663522
],
[
0.7370914721347672,
4.590046868427057,
-0.18956811445445032
],
[
1.5643661301467433,
1.971179831958892,
0.12093395283789247
],
[
-0.5426619981912086,
2.2639443248636772,
4.643331609594578
],
[
-1.3522524732852408,
4.829679249550622,
4.188314132605841
],
[
4.882769955742402,
0.26802209993300674,
0.742788711549264
],
[
4.087529447757847,
2.841538327916874,
0.32720954214173426
],
[
0.12043643616289663,
3.9673735572679276,
4.900247695619021
],
[
1.0736308064794706,
1.4181079479855925,
5.0127691075013034
],
[
0.40425342824895866,
1.9322579475283386,
1.7179855867375493
],
[
-0.4427319191060012,
4.547006374483188,
1.306024999006641
],
[
3.1499044662194233,
3.12984611649755,
3.1856963311065387
],
[
4.073039027396227,
0.5686139999725492,
3.3692674504075635
],
[
2.5182574121393713,
3.671217870957901,
-0.27260524254507407
],
[
3.3122932605245645,
1.169654365889479,
0.393556839615783
]
] |
[
[
5.263714999373021,
0,
-1.0301083377351468
],
[
-1.6522133202862581,
5.122648648401344,
-0.8533441001957736
],
[
0,
0,
6.79641523
]
] |
[
3,
3,
3,
3,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.413123
| 0.2533
| 0.037459
| 1
| 1
|
[
"Cu",
"Li",
"O"
] |
mp-1100874
|
mp-1100874
|
YBO3
|
# generated using pymatgen
data_YBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52037900
_cell_length_b 7.90144494
_cell_length_c 8.47554000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 124.89646246
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBO3
_chemical_formula_sum 'Y4 B4 O12'
_cell_volume 248.29143123
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.50000000 0.00000000 1
Y Y1 1 0.00000000 0.50000000 0.50000000 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Y Y3 1 0.00000000 0.00000000 0.50000000 1
B B4 1 0.33013100 0.86681500 0.25000000 1
B B5 1 0.40349800 0.36681500 0.25000000 1
B B6 1 0.59650200 0.63318500 0.75000000 1
B B7 1 0.66986900 0.13318500 0.75000000 1
O O8 1 0.41978700 0.82233500 0.10603900 1
O O9 1 0.41978700 0.82233500 0.39396100 1
O O10 1 0.22975200 0.54300600 0.75000000 1
O O11 1 0.85626000 0.04300600 0.75000000 1
O O12 1 0.22488400 0.32233500 0.10603900 1
O O13 1 0.77511600 0.67766500 0.89396100 1
O O14 1 0.77511600 0.67766500 0.60603900 1
O O15 1 0.22488400 0.32233500 0.39396100 1
O O16 1 0.14374000 0.95699400 0.25000000 1
O O17 1 0.77024800 0.45699400 0.25000000 1
O O18 1 0.58021300 0.17766500 0.89396100 1
O O19 1 0.58021300 0.17766500 0.60603900 1
|
# generated using pymatgen
data_YBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52037900
_cell_length_b 6.48066400
_cell_length_c 8.47554000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBO3
_chemical_formula_sum 'Y4 B4 O12'
_cell_volume 248.29143116
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Y Y2 1 0.00000000 0.00000000 0.00000000 1.0
Y Y3 1 0.00000000 0.00000000 0.50000000 1.0
B B4 1 0.46331600 0.86681500 0.25000000 1.0
B B5 1 0.03668400 0.36681500 0.25000000 1.0
B B6 1 0.96331600 0.63318500 0.75000000 1.0
B B7 1 0.53668400 0.13318500 0.75000000 1.0
O O8 1 0.59745200 0.82233500 0.10603900 1.0
O O9 1 0.59745200 0.82233500 0.39396100 1.0
O O10 1 0.68674600 0.54300600 0.75000000 1.0
O O11 1 0.81325400 0.04300600 0.75000000 1.0
O O12 1 0.90254800 0.32233500 0.10603900 1.0
O O13 1 0.09745200 0.67766500 0.89396100 1.0
O O14 1 0.09745200 0.67766500 0.60603900 1.0
O O15 1 0.90254800 0.32233500 0.39396100 1.0
O O16 1 0.18674600 0.95699400 0.25000000 1.0
O O17 1 0.31325400 0.45699400 0.25000000 1.0
O O18 1 0.40254800 0.17766500 0.89396100 1.0
O O19 1 0.40254800 0.17766500 0.60603900 1.0
|
[
[
2.2601895010252813,
3.2403319989913557,
8.475540000000002
],
[
2.2601895010252813,
3.2403319989913557,
4.237770000000001
],
[
0,
0,
0
],
[
0,
0,
4.23777
],
[
2.094363918541458,
5.617536763411385,
2.118885000000002
],
[
0.16582106360917714,
2.3772047644200285,
2.1188850000000015
],
[
4.354557938441386,
4.103459233562683,
6.356655000000002
],
[
2.426015083509105,
0.8631272345713276,
6.356655000000001
],
[
2.700709475994249,
5.329276828781113,
0.8987377860600017
],
[
2.700709475994249,
5.329276828781113,
3.3390322139400017
],
[
3.104352197847468,
3.5190394348886,
6.356655000000002
],
[
3.676216303354187,
0.2787074358972445,
6.356655000000001
],
[
4.079863546731969,
2.088944829789757,
0.8987377860600009
],
[
0.4405154553185945,
4.391719168192954,
7.5768022139400015
],
[
0.4405154553185945,
4.391719168192954,
5.136507786060002
],
[
4.079863546731969,
2.088944829789757,
3.3390322139400013
],
[
0.8441626986963758,
6.201956562085468,
2.118885000000002
],
[
1.4160268042030948,
2.961624563094112,
2.118885000000001
],
[
1.8196695260563132,
1.1513871692015984,
7.576802213940001
],
[
1.8196695260563132,
1.1513871692015984,
5.136507786060001
]
] |
[
[
4.520379,
0,
2.767933836641457e-16
],
[
2.0505623880360152e-9,
6.480663997982711,
1.835822698157896e-15
],
[
0,
0,
8.47554
]
] |
[
39,
39,
39,
39,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.494467
| 4.7952
| 0.036317
| 62
| 62
|
[
"B",
"O",
"Y"
] |
mp-1220472
|
mp-1220472
|
NbGaCu
|
# generated using pymatgen
data_NbGaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05783485
_cell_length_b 5.05783485
_cell_length_c 7.92829200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.13710067
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbGaCu
_chemical_formula_sum 'Nb4 Ga4 Cu4'
_cell_volume 175.40336164
_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 0.33379100 0.66620900 0.18178700 1
Nb Nb1 1 0.66555000 0.33445000 0.31486300 1
Nb Nb2 1 0.66555000 0.33445000 0.68513700 1
Nb Nb3 1 0.33379100 0.66620900 0.81821300 1
Ga Ga4 1 0.82885200 0.17114800 0.00000000 1
Ga Ga5 1 0.17011300 0.34148100 0.50000000 1
Ga Ga6 1 0.65851900 0.82988700 0.50000000 1
Ga Ga7 1 0.17093800 0.82906200 0.50000000 1
Cu Cu8 1 0.00093400 0.99906600 0.24878400 1
Cu Cu9 1 0.00093400 0.99906600 0.75121600 1
Cu Cu10 1 0.82996100 0.65877700 0.00000000 1
Cu Cu11 1 0.34122300 0.17003900 0.00000000 1
|
# generated using pymatgen
data_NbGaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04735000
_cell_length_b 8.76647201
_cell_length_c 7.92829200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbGaCu
_chemical_formula_sum 'Nb8 Ga8 Cu8'
_cell_volume 350.80672372
_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
Nb Nb0 1 0.50000000 0.16620900 0.81821300 1.0
Nb Nb1 1 0.00000000 0.33445000 0.68513700 1.0
Nb Nb2 1 0.00000000 0.33445000 0.31486300 1.0
Nb Nb3 1 0.50000000 0.16620900 0.18178700 1.0
Nb Nb4 1 0.00000000 0.66620900 0.81821300 1.0
Nb Nb5 1 0.50000000 0.83445000 0.68513700 1.0
Nb Nb6 1 0.50000000 0.83445000 0.31486300 1.0
Nb Nb7 1 0.00000000 0.66620900 0.18178700 1.0
Ga Ga8 1 0.00000000 0.17114800 0.00000000 1.0
Ga Ga9 1 0.74420300 0.08568400 0.50000000 1.0
Ga Ga10 1 0.25579700 0.08568400 0.50000000 1.0
Ga Ga11 1 0.50000000 0.32906200 0.50000000 1.0
Ga Ga12 1 0.50000000 0.67114800 0.00000000 1.0
Ga Ga13 1 0.24420300 0.58568400 0.50000000 1.0
Ga Ga14 1 0.75579700 0.58568400 0.50000000 1.0
Ga Ga15 1 0.00000000 0.82906200 0.50000000 1.0
Cu Cu16 1 0.50000000 0.49906600 0.75121600 1.0
Cu Cu17 1 0.50000000 0.49906600 0.24878400 1.0
Cu Cu18 1 0.75563100 0.41440800 0.00000000 1.0
Cu Cu19 1 0.24436900 0.41440800 0.00000000 1.0
Cu Cu20 1 0.00000000 0.99906600 0.75121600 1.0
Cu Cu21 1 0.00000000 0.99906600 0.24878400 1.0
Cu Cu22 1 0.25563100 0.91440800 0.00000000 1.0
Cu Cu23 1 0.74436900 0.91440800 0.00000000 1.0
|
[
[
2.5236750016159397,
1.4570665455731273,
6.487031582196002
],
[
-4.939917542500352e-16,
2.931946562261565,
5.4319661960040015
],
[
-4.939917542500352e-16,
2.931946562261565,
2.4963258039960015
],
[
2.5236750016159397,
1.4570665455731273,
1.4412604178040023
],
[
-9.029536075993175e-16,
1.5003641508086176,
3.5071716869667155e-16
],
[
3.7562530144551745,
0.7511463873249213,
3.9641460000000013
],
[
1.2910969887767048,
0.7511463873249218,
3.9641460000000004
],
[
2.5236750016159393,
2.884712811095574,
3.9641460000000013
],
[
2.5236750016159384,
4.3750481179298255,
5.955859803072002
],
[
2.5236750016159384,
4.3750481179298255,
1.9724321969280016
],
[
-1.2334158729397715,
3.6328961308826155,
7.928292000000001
],
[
1.2334158729397702,
3.6328961308826146,
1.1986048175525047e-15
]
] |
[
[
5.047350003231879,
0,
1.4297978886676935e-15
],
[
-2.5236750016159406,
4.383236002783024,
3.097030629834217e-16
],
[
0,
0,
7.928292
]
] |
[
41,
41,
41,
41,
31,
31,
31,
31,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.207168
| 0
| 0.036703
| 38
| 38
|
[
"Cu",
"Ga",
"Nb"
] |
mp-1025293
|
mp-1025293
|
InAsPd5
|
# generated using pymatgen
data_InAsPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05781000
_cell_length_b 4.05781000
_cell_length_c 7.10075100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAsPd5
_chemical_formula_sum 'In1 As1 Pd5'
_cell_volume 116.91970200
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
As As1 1 0.00000000 0.00000000 0.50000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.00000000 0.71128000 1
Pd Pd4 1 0.00000000 0.50000000 0.71128000 1
Pd Pd5 1 0.50000000 0.00000000 0.28872000 1
Pd Pd6 1 0.00000000 0.50000000 0.28872000 1
|
# generated using pymatgen
data_InAsPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05781000
_cell_length_b 4.05781000
_cell_length_c 7.10075100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAsPd5
_chemical_formula_sum 'In1 As1 Pd5'
_cell_volume 116.91970200
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1.0
As As1 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd3 1 0.50000000 0.00000000 0.71128000 1.0
Pd Pd4 1 0.00000000 0.50000000 0.71128000 1.0
Pd Pd5 1 0.50000000 0.00000000 0.28872000 1.0
Pd Pd6 1 0.00000000 0.50000000 0.28872000 1.0
|
[
[
2.028905,
2.028905,
2.4846920140240607e-16
],
[
0,
0,
3.5503755
],
[
0,
0,
0
],
[
2.028905,
0,
5.050622171280001
],
[
-1.2423460070120304e-16,
2.028905,
5.050622171280001
],
[
2.028905,
0,
2.0501288287199997
],
[
-1.2423460070120304e-16,
2.028905,
2.0501288287199997
]
] |
[
[
4.05781,
0,
2.4846920140240607e-16
],
[
-2.4846920140240607e-16,
4.05781,
2.4846920140240607e-16
],
[
0,
0,
7.100751
]
] |
[
49,
33,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.493588
| 0
| 0
| 123
| 123
|
[
"In",
"As",
"Pd"
] |
mp-541637
|
mp-541637
|
Er4I5
|
# generated using pymatgen
data_Er4I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46427324
_cell_length_b 9.46427324
_cell_length_c 8.75291324
_cell_angle_alpha 76.63012895
_cell_angle_beta 76.63012895
_cell_angle_gamma 23.98311561
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4I5
_chemical_formula_sum 'Er4 I5'
_cell_volume 309.64631269
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00039500 0.00039500 0.19606400 1
Er Er1 1 0.99960500 0.99960500 0.80393600 1
Er Er2 1 0.63347300 0.63347300 0.93252300 1
Er Er3 1 0.36652700 0.36652700 0.06747700 1
I I4 1 0.16789900 0.16789900 0.65349200 1
I I5 1 0.83210100 0.83210100 0.34650800 1
I I6 1 0.17458600 0.17458600 0.17524600 1
I I7 1 0.82541400 0.82541400 0.82475400 1
I I8 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Er4I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.51549199
_cell_length_b 3.93273800
_cell_length_c 8.75291324
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.67386128
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4I5
_chemical_formula_sum 'Er8 I10'
_cell_volume 619.29262459
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99960500 0.00000000 0.19606400 1.0
Er Er1 1 0.50039500 0.50000000 0.80393600 1.0
Er Er2 1 0.86652700 0.50000000 0.93252300 1.0
Er Er3 1 0.63347300 0.00000000 0.06747700 1.0
Er Er4 1 0.49960500 0.50000000 0.19606400 1.0
Er Er5 1 0.00039500 0.00000000 0.80393600 1.0
Er Er6 1 0.36652700 0.00000000 0.93252300 1.0
Er Er7 1 0.13347300 0.50000000 0.06747700 1.0
I I8 1 0.83210100 0.00000000 0.65349200 1.0
I I9 1 0.66789900 0.50000000 0.34650800 1.0
I I10 1 0.82541400 0.00000000 0.17524600 1.0
I I11 1 0.67458600 0.50000000 0.82475400 1.0
I I12 1 0.00000000 0.50000000 0.50000000 1.0
I I13 1 0.33210100 0.50000000 0.65349200 1.0
I I14 1 0.16789900 0.00000000 0.34650800 1.0
I I15 1 0.32541400 0.50000000 0.17524600 1.0
I I16 1 0.17458600 0.00000000 0.82475400 1.0
I I17 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
3.7611110283410807,
1.6674909887723297,
8.243191932351221
],
[
-0.3440933645412693,
6.8373390094544195,
-1.620005690536376
],
[
1.0091069818783445,
7.930949584436403,
4.750917109902134
],
[
2.4079106819214666,
0.5738804137903464,
1.8722691319127134
],
[
2.9200880043476483,
5.557838365201195,
4.283620998579076
],
[
0.49692965945216294,
2.946991633025555,
2.3395652432357705
],
[
3.099962097042241,
1.4904374378692449,
5.130475613557735
],
[
0.3170555667575702,
7.014392560357505,
1.4927106282571123
],
[
1.7085088318999055,
4.252414999113375,
-1.420543499092577
]
] |
[
[
3.8469186726076634,
0,
-0.8170953947303307
],
[
-0.42990100880785226,
8.50482999822675,
-2.0239916034548253
],
[
0,
0,
9.46427324
]
] |
[
68,
68,
68,
68,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.136747
| 0
| 0.06875
| 12
| 12
|
[
"Er",
"I"
] |
mp-1071555
|
mp-1071555
|
YbAgBi
|
# generated using pymatgen
data_YbAgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87814432
_cell_length_b 4.87814432
_cell_length_c 7.82133700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000438
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAgBi
_chemical_formula_sum 'Yb2 Ag2 Bi2'
_cell_volume 161.18361857
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25081300 1
Yb Yb1 1 0.00000000 0.00000000 0.75081300 1
Ag Ag2 1 0.33333300 0.66666700 0.43114600 1
Ag Ag3 1 0.66666700 0.33333300 0.93114600 1
Bi Bi4 1 0.33333300 0.66666700 0.03404100 1
Bi Bi5 1 0.66666700 0.33333300 0.53404100 1
|
# generated using pymatgen
data_YbAgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87814432
_cell_length_b 4.87814432
_cell_length_c 7.82133700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAgBi
_chemical_formula_sum 'Yb2 Ag2 Bi2'
_cell_volume 161.18362549
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25081300 1.0
Yb Yb1 1 0.00000000 0.00000000 0.75081300 1.0
Ag Ag2 1 0.33333333 0.66666667 0.43114600 1.0
Ag Ag3 1 0.66666667 0.33333333 0.93114600 1.0
Bi Bi4 1 0.33333333 0.66666667 0.03404100 1.0
Bi Bi5 1 0.66666667 0.33333333 0.53404100 1.0
|
[
[
0,
0,
5.8596440030190005
],
[
0,
0,
1.9489755030190004
],
[
2.4390719985244544,
1.4081989992249033,
4.449198837798001
],
[
1.175218736922494e-15,
2.8163979984498067,
0.5385303377980004
],
[
2.4390719985244544,
1.4081989992249033,
7.555090867183001
],
[
1.175218736922494e-15,
2.8163979984498067,
3.6444223671830005
]
] |
[
[
4.878143997048908,
0,
1.381865728180429e-15
],
[
-2.439071998524454,
4.224596997674711,
2.9870019136334207e-16
],
[
0,
0,
7.821337
]
] |
[
70,
70,
47,
47,
83,
83
] |
[
1,
1,
1
] | -0.588886
| 0
| 0
| 186
| 186
|
[
"Ag",
"Bi",
"Yb"
] |
mp-1186002
|
mp-1186002
|
MnTc2Sb
|
# generated using pymatgen
data_MnTc2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42628339
_cell_length_b 4.42628339
_cell_length_c 4.42628339
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTc2Sb
_chemical_formula_sum 'Mn1 Tc2 Sb1'
_cell_volume 61.32007109
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.25000000 0.25000000 0.25000000 1
Tc Tc1 1 0.00000000 0.00000000 0.00000000 1
Tc Tc2 1 0.49999900 0.49999900 0.49999900 1
Sb Sb3 1 0.75000100 0.75000100 0.75000100 1
|
# generated using pymatgen
data_MnTc2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25971000
_cell_length_b 6.25971000
_cell_length_c 6.25971000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTc2Sb
_chemical_formula_sum 'Mn4 Tc8 Sb4'
_cell_volume 245.28028449
_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 0.50000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1.0
Tc Tc4 1 0.25000000 0.75000000 0.75000000 1.0
Tc Tc5 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc6 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc7 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc8 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc9 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc10 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc11 1 0.75000000 0.75000000 0.75000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.8332738600891028,
2.7105339406141375,
6.639425084999999
],
[
0,
0,
0
],
[
2.555505684662442,
1.807026241121346,
4.426283389999999
],
[
1.2777681754266612,
0.9035076994927916,
2.213141695
]
] |
[
[
3.833273860089104,
0,
2.2131416949999996
],
[
1.2777579533630334,
3.6140452541521837,
2.213141695
],
[
0,
0,
4.426283389999999
]
] |
[
25,
43,
43,
51
] |
[
1,
1,
1
] | -0.063692
| 0
| 0
| 225
| 225
|
[
"Mn",
"Sb",
"Tc"
] |
mp-505633
|
mp-505633
|
Cs2Zn3S4
|
# generated using pymatgen
data_Cs2Zn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58083951
_cell_length_b 9.58083951
_cell_length_c 9.58083951
_cell_angle_alpha 144.00049335
_cell_angle_beta 106.12652817
_cell_angle_gamma 85.02152273
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Zn3S4
_chemical_formula_sum 'Cs4 Zn6 S8'
_cell_volume 481.53665663
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87909400 0.76571800 0.64481200 1
Cs Cs1 1 0.62090600 0.26571800 0.88662400 1
Cs Cs2 1 0.37909400 0.73428200 0.11337600 1
Cs Cs3 1 0.12090600 0.23428200 0.35518800 1
Zn Zn4 1 0.25000000 0.75000000 0.50000000 1
Zn Zn5 1 0.75000000 0.25000000 0.50000000 1
Zn Zn6 1 0.02449900 0.25000000 0.77449900 1
Zn Zn7 1 0.47550100 0.25000000 0.22550100 1
Zn Zn8 1 0.97550100 0.75000000 0.22550100 1
Zn Zn9 1 0.52449900 0.75000000 0.77449900 1
S S10 1 0.79233400 0.93947800 0.41580800 1
S S11 1 0.70766600 0.12347400 0.14714400 1
S S12 1 0.97633000 0.56052200 0.85285600 1
S S13 1 0.52367000 0.37652600 0.58419200 1
S S14 1 0.20766600 0.06052200 0.58419200 1
S S15 1 0.29233400 0.87652600 0.85285600 1
S S16 1 0.02367000 0.43947800 0.14714400 1
S S17 1 0.47633000 0.62347400 0.41580800 1
|
# generated using pymatgen
data_Cs2Zn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92120600
_cell_length_b 11.51488200
_cell_length_c 14.12504000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Zn3S4
_chemical_formula_sum 'Cs8 Zn12 S16'
_cell_volume 963.07331278
_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 0.26571800 0.62090600 0.50000000 1.0
Cs Cs1 1 0.76571800 0.87909400 0.50000000 1.0
Cs Cs2 1 0.23428200 0.12090600 0.50000000 1.0
Cs Cs3 1 0.73428200 0.37909400 0.50000000 1.0
Cs Cs4 1 0.76571800 0.12090600 0.00000000 1.0
Cs Cs5 1 0.26571800 0.37909400 0.00000000 1.0
Cs Cs6 1 0.73428200 0.62090600 0.00000000 1.0
Cs Cs7 1 0.23428200 0.87909400 0.00000000 1.0
Zn Zn8 1 0.50000000 0.00000000 0.75000000 1.0
Zn Zn9 1 0.50000000 0.00000000 0.25000000 1.0
Zn Zn10 1 0.00000000 0.22550100 0.75000000 1.0
Zn Zn11 1 0.00000000 0.77449900 0.75000000 1.0
Zn Zn12 1 0.00000000 0.77449900 0.25000000 1.0
Zn Zn13 1 0.00000000 0.22550100 0.25000000 1.0
Zn Zn14 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn15 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn16 1 0.50000000 0.72550100 0.25000000 1.0
Zn Zn17 1 0.50000000 0.27449900 0.25000000 1.0
Zn Zn18 1 0.50000000 0.27449900 0.75000000 1.0
Zn Zn19 1 0.50000000 0.72550100 0.75000000 1.0
S S20 1 0.28147600 0.86566800 0.34199800 1.0
S S21 1 0.28147600 0.13433200 0.15800200 1.0
S S22 1 0.71852400 0.86566800 0.15800200 1.0
S S23 1 0.71852400 0.13433200 0.34199800 1.0
S S24 1 0.71852400 0.13433200 0.65800200 1.0
S S25 1 0.71852400 0.86566800 0.84199800 1.0
S S26 1 0.28147600 0.13433200 0.84199800 1.0
S S27 1 0.28147600 0.86566800 0.65800200 1.0
S S28 1 0.78147600 0.36566800 0.84199800 1.0
S S29 1 0.78147600 0.63433200 0.65800200 1.0
S S30 1 0.21852400 0.36566800 0.65800200 1.0
S S31 1 0.21852400 0.63433200 0.84199800 1.0
S S32 1 0.21852400 0.63433200 0.15800200 1.0
S S33 1 0.21852400 0.36566800 0.34199800 1.0
S S34 1 0.78147600 0.63433200 0.34199800 1.0
S S35 1 0.78147600 0.36566800 0.15800200 1.0
|
[
[
3.2958087199275212,
7.845922246880587,
3.9264711599988753
],
[
5.531028232354363,
5.541591910104764,
6.6279115968784925
],
[
2.348685536111005,
3.3834175278854697,
7.443825833927638
],
[
4.583905048537847,
1.0790871911096476,
10.145266270807255
],
[
5.909785326349027,
6.693757078492677,
10.553803073104598
],
[
1.9699284421163419,
2.2312523594975584,
3.5179343577015327
],
[
2.5870857354569545,
4.681158525216441,
11.199331200641916
],
[
3.6010754899231006,
8.706355631768913,
8.078545909909305
],
[
5.292628033008415,
4.2438509127737944,
2.8724062301642133
],
[
4.278638278542269,
0.21865380622132372,
5.993191520896826
],
[
3.1913068728490637,
4.251249745597888,
3.946149747750586
],
[
3.2097462387740983,
0.2112549733972286,
3.889398383228726
],
[
1.352588448893638,
2.6090837090454366,
1.2306525791455838
],
[
5.757481635266569,
1.8534210099496802,
6.835265756339209
],
[
4.688406895616305,
4.673759692392347,
10.125587683055544
],
[
4.669967529691271,
8.713754464593006,
10.182339047577404
],
[
6.527125319571732,
6.315925728944798,
12.841084851660547
],
[
2.1222321331988003,
7.071588428040556,
7.236471674466923
]
] |
[
[
5.631409427317999,
0,
1.8297290356579747
],
[
2.24830434114737,
8.925009437990235,
2.6611688856102593
],
[
0,
0,
9.580839509537897
]
] |
[
55,
55,
55,
55,
30,
30,
30,
30,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.188531
| 2.6945
| 0
| 72
| 72
|
[
"Cs",
"S",
"Zn"
] |
mp-20722
|
mp-20722
|
CeFeGe3
|
# generated using pymatgen
data_CeFeGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82641129
_cell_length_b 5.82641129
_cell_length_c 5.82641129
_cell_angle_alpha 136.73742356
_cell_angle_beta 136.73742356
_cell_angle_gamma 62.84230388
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeFeGe3
_chemical_formula_sum 'Ce1 Fe1 Ge3'
_cell_volume 91.74480576
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32775800 0.32775800 0.00000000 1
Fe Fe1 1 0.99885400 0.99885400 0.00000000 1
Ge Ge2 1 0.09026600 0.59026600 0.50000000 1
Ge Ge3 1 0.77125600 0.77125600 0.00000000 1
Ge Ge4 1 0.59026600 0.09026600 0.50000000 1
|
# generated using pymatgen
data_CeFeGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29560600
_cell_length_b 4.29560600
_cell_length_c 9.94403400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeFeGe3
_chemical_formula_sum 'Ce2 Fe2 Ge6'
_cell_volume 183.48961169
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32775800 1.0
Ce Ce1 1 0.50000000 0.50000000 0.82775800 1.0
Fe Fe2 1 0.50000000 0.50000000 0.49885400 1.0
Fe Fe3 1 0.00000000 0.00000000 0.99885400 1.0
Ge Ge4 1 0.00000000 0.50000000 0.09026600 1.0
Ge Ge5 1 0.50000000 0.50000000 0.27125600 1.0
Ge Ge6 1 0.50000000 0.00000000 0.09026600 1.0
Ge Ge7 1 0.50000000 0.00000000 0.59026600 1.0
Ge Ge8 1 0.00000000 0.00000000 0.77125600 1.0
Ge Ge9 1 0.00000000 0.50000000 0.59026600 1.0
|
[
[
1.1029506705448153,
1.2924823543835382,
2.7812970044879943
],
[
3.3612808507385665,
3.9388853044179384,
2.64968887573463
],
[
-0.010218531367393653,
2.327657568671256,
-0.025767942572214247
],
[
2.5953823319696605,
3.0413743393370423,
0.7183320953434319
],
[
2.300302147105848,
0.3559553457147785,
-0.025767942225705526
]
] |
[
[
3.9930893275143258,
0,
-1.5834988291063894
],
[
-0.6279520294321571,
3.943404445912954,
-1.5834988297994068
],
[
0,
0,
5.82641129
]
] |
[
58,
26,
32,
32,
32
] |
[
1,
1,
1
] | -0.50523
| 0
| 0
| 107
| 107
|
[
"Ce",
"Fe",
"Ge"
] |
mp-13302
|
mp-13302
|
LuSnAu
|
# generated using pymatgen
data_LuSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66696590
_cell_length_b 4.66696590
_cell_length_c 7.38713200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999859
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSnAu
_chemical_formula_sum 'Lu2 Sn2 Au2'
_cell_volume 139.33998285
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.47749300 1
Lu Lu1 1 0.00000000 0.00000000 0.97749300 1
Sn Sn2 1 0.33333300 0.66666700 0.70678400 1
Sn Sn3 1 0.66666700 0.33333300 0.20678400 1
Au Au4 1 0.66666700 0.33333300 0.81572400 1
Au Au5 1 0.33333300 0.66666700 0.31572400 1
|
# generated using pymatgen
data_LuSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66696590
_cell_length_b 4.66696590
_cell_length_c 7.38713200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSnAu
_chemical_formula_sum 'Lu2 Sn2 Au2'
_cell_volume 139.33998083
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.47749300 1.0
Lu Lu1 1 0.00000000 0.00000000 0.97749300 1.0
Sn Sn2 1 0.33333333 0.66666667 0.70678400 1.0
Sn Sn3 1 0.66666667 0.33333333 0.20678400 1.0
Au Au4 1 0.66666667 0.33333333 0.81572400 1.0
Au Au5 1 0.33333333 0.66666667 0.31572400 1.0
|
[
[
0,
0,
3.8598281799239995
],
[
0,
0,
0.16626217992400041
],
[
2.3334829997315216,
1.3472369997610665,
2.1660252965120015
],
[
3.453916412335189e-16,
2.6944739995221334,
5.859591296512001
],
[
3.453916412335189e-16,
2.6944739995221334,
1.3612711364319998
],
[
2.3334829997315216,
1.3472369997610665,
5.054837136432001
]
] |
[
[
4.666965999463042,
0,
1.3220438701979224e-15
],
[
-2.3334829997315207,
4.041710999283199,
2.857692425582424e-16
],
[
0,
0,
7.387132
]
] |
[
71,
71,
50,
50,
79,
79
] |
[
1,
1,
1
] | -0.752494
| 0
| 0.063248
| 186
| 186
|
[
"Lu",
"Sn",
"Au"
] |
mp-1226268
|
mp-1226268
|
Cs(Nb3Te4)2
|
# generated using pymatgen
data_Cs(Nb3Te4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70550400
_cell_length_b 10.99952000
_cell_length_c 10.99810727
_cell_angle_alpha 59.99832471
_cell_angle_beta 90.00099939
_cell_angle_gamma 90.00016618
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(Nb3Te4)2
_chemical_formula_sum 'Cs1 Nb6 Te8'
_cell_volume 388.20602487
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00000000 0.00000000 1
Nb Nb1 1 0.74787300 0.38786600 0.51150600 1
Nb Nb2 1 0.74788200 0.10066100 0.38781700 1
Nb Nb3 1 0.74785900 0.51149300 0.10065700 1
Nb Nb4 1 0.25212700 0.61213400 0.48849400 1
Nb Nb5 1 0.25211800 0.89933900 0.61218300 1
Nb Nb6 1 0.25214100 0.48850700 0.89934300 1
Te Te7 1 0.75492100 0.06546200 0.65578300 1
Te Te8 1 0.75494200 0.27873600 0.06546700 1
Te Te9 1 0.75491200 0.65581500 0.27871900 1
Te Te10 1 0.24507900 0.93453800 0.34421700 1
Te Te11 1 0.24505800 0.72126400 0.93453300 1
Te Te12 1 0.24508800 0.34418500 0.72128100 1
Te Te13 1 0.75073800 0.66667100 0.66666700 1
Te Te14 1 0.24926200 0.33332900 0.33333300 1
|
# generated using pymatgen
data_Cs(Nb3Te4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99832123
_cell_length_b 10.99832123
_cell_length_c 3.70550400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(Nb3Te4)2
_chemical_formula_sum 'Cs1 Nb6 Te8'
_cell_volume 388.17782134
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb1 1 0.10062800 0.61213400 0.25212700 1.0
Nb Nb2 1 0.51150600 0.89937200 0.25212700 1.0
Nb Nb3 1 0.38786600 0.48849400 0.25212700 1.0
Nb Nb4 1 0.89937200 0.38786600 0.74787300 1.0
Nb Nb5 1 0.48849400 0.10062800 0.74787300 1.0
Nb Nb6 1 0.61213400 0.51150600 0.74787300 1.0
Te Te7 1 0.27875500 0.93453800 0.24507900 1.0
Te Te8 1 0.65578300 0.72124500 0.24507900 1.0
Te Te9 1 0.06546200 0.34421700 0.24507900 1.0
Te Te10 1 0.72124500 0.06546200 0.75492100 1.0
Te Te11 1 0.34421700 0.27875500 0.75492100 1.0
Te Te12 1 0.93453800 0.65578300 0.75492100 1.0
Te Te13 1 0.66666667 0.33333333 0.24926200 1.0
Te Te14 1 0.33333333 0.66666667 0.75073800 1.0
|
[
[
1.8527519997181539,
0,
10.998139586897281
],
[
0.9342968032429523,
5.831006640945788,
13.256960839187611
],
[
0.9342818441173534,
8.566836152642303,
10.3169773831995
],
[
0.9343407641719063,
4.653372564092999,
9.41835272935809
],
[
2.7712712285409693,
3.694696294924116,
3.2392798071183115
],
[
2.7712861876665684,
0.9588667832276014,
6.179263263106423
],
[
2.7712272676120158,
4.872330371776904,
7.077887916947831
],
[
0.9082010553399257,
8.902131370281987,
13.070499884825969
],
[
0.9081095833210322,
6.87054660233727,
7.751156409182951
],
[
0.9081966031874092,
3.278604064982382,
12.170473810570895
],
[
2.797366976443996,
0.6235715655879168,
3.4257407614799558
],
[
2.7974584484628897,
2.6551563335326334,
8.74508423712297
],
[
2.7973714285965126,
6.247098870887521,
4.3257668357350285
],
[
0.9236626820233643,
3.175234311956635,
5.498741448252686
],
[
2.7819053497605575,
6.35046862391327,
10.997499198053236
]
] |
[
[
3.7055039994363077,
0,
0.00006463379456335503
],
[
0.00006403234761413492,
9.525702935869903,
5.498068742511358
],
[
0,
0,
10.99810727
]
] |
[
55,
41,
41,
41,
41,
41,
41,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.720105
| 0
| 0.008232
| 147
| 147
|
[
"Cs",
"Nb",
"Te"
] |
mp-1071889
|
mp-1071889
|
ThGeSe
|
# generated using pymatgen
data_ThGeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23409062
_cell_length_b 9.23409062
_cell_length_c 9.23409062
_cell_angle_alpha 154.51436593
_cell_angle_beta 154.51436593
_cell_angle_gamma 36.35241157
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGeSe
_chemical_formula_sum 'Th2 Ge2 Se2'
_cell_volume 145.58803103
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.86685000 0.86685000 0.00000000 1
Th Th1 1 0.13315000 0.13315000 0.00000000 1
Ge Ge2 1 0.00000000 0.50000000 0.50000000 1
Ge Ge3 1 0.50000000 0.00000000 0.50000000 1
Se Se4 1 0.68729600 0.68729600 0.00000000 1
Se Se5 1 0.31270400 0.31270400 0.00000000 1
|
# generated using pymatgen
data_ThGeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07362200
_cell_length_b 4.07362200
_cell_length_c 17.54664999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGeSe
_chemical_formula_sum 'Th4 Ge4 Se4'
_cell_volume 291.17606160
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.63315000 1.0
Th Th1 1 0.00000000 0.00000000 0.86685000 1.0
Th Th2 1 0.00000000 0.00000000 0.13315000 1.0
Th Th3 1 0.50000000 0.50000000 0.36685000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge5 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge6 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge7 1 0.00000000 0.50000000 0.50000000 1.0
Se Se8 1 0.50000000 0.50000000 0.81270400 1.0
Se Se9 1 0.00000000 0.00000000 0.68729600 1.0
Se Se10 1 0.00000000 0.00000000 0.31270400 1.0
Se Se11 1 0.50000000 0.50000000 0.18729600 1.0
|
[
[
3.2681009721416534,
3.4397381317204987,
5.217253808266629
],
[
0.5019872462832797,
0.5283510783164148,
2.2197571790087114
],
[
-0.10160019575437251,
1.9840446050184566,
-0.44926990816836826
],
[
1.9866443049668387,
4.403871164253967e-18,
-0.44926990819396134
],
[
2.5911665521705824,
2.7272518417015306,
2.2238908302739127
],
[
1.17892166625435,
1.2408373683353833,
5.213120157001428
]
] |
[
[
3.9732886099336775,
0,
-0.8985398163879227
],
[
-0.20320039150874503,
3.968089210036913,
-0.8985398163367365
],
[
0,
0,
9.23409062
]
] |
[
90,
90,
32,
32,
34,
34
] |
[
1,
1,
1
] | -1.447844
| 0
| 0
| 139
| 139
|
[
"Ge",
"Se",
"Th"
] |
mp-1102869
|
mp-1102869
|
ZrSiIr
|
# generated using pymatgen
data_ZrSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98954600
_cell_length_b 6.59133300
_cell_length_c 7.45097600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiIr
_chemical_formula_sum 'Zr4 Si4 Ir4'
_cell_volume 195.93404054
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.01858300 0.31793500 1
Zr Zr1 1 0.25000000 0.51858300 0.18206500 1
Zr Zr2 1 0.75000000 0.98141700 0.68206500 1
Zr Zr3 1 0.75000000 0.48141700 0.81793500 1
Si Si4 1 0.25000000 0.27860300 0.61840600 1
Si Si5 1 0.25000000 0.77860300 0.88159400 1
Si Si6 1 0.75000000 0.72139700 0.38159400 1
Si Si7 1 0.75000000 0.22139700 0.11840600 1
Ir Ir8 1 0.25000000 0.15197500 0.93495300 1
Ir Ir9 1 0.25000000 0.65197500 0.56504700 1
Ir Ir10 1 0.75000000 0.84802500 0.06504700 1
Ir Ir11 1 0.75000000 0.34802500 0.43495300 1
|
# generated using pymatgen
data_ZrSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98954600
_cell_length_b 6.59133300
_cell_length_c 7.45097600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiIr
_chemical_formula_sum 'Zr4 Si4 Ir4'
_cell_volume 195.93404054
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.01858300 0.68206500 1.0
Zr Zr1 1 0.25000000 0.51858300 0.81793500 1.0
Zr Zr2 1 0.75000000 0.98141700 0.31793500 1.0
Zr Zr3 1 0.75000000 0.48141700 0.18206500 1.0
Si Si4 1 0.25000000 0.27860300 0.38159400 1.0
Si Si5 1 0.25000000 0.77860300 0.11840600 1.0
Si Si6 1 0.75000000 0.72139700 0.61840600 1.0
Si Si7 1 0.75000000 0.22139700 0.88159400 1.0
Ir Ir8 1 0.25000000 0.15197500 0.06504700 1.0
Ir Ir9 1 0.25000000 0.65197500 0.43495300 1.0
Ir Ir10 1 0.75000000 0.84802500 0.93495300 1.0
Ir Ir11 1 0.75000000 0.34802500 0.56504700 1.0
|
[
[
0.9973865,
0.12248674113899999,
2.36892605456
],
[
0.9973864999999997,
3.418153241139,
1.3565619454400002
],
[
2.992159499999999,
6.468846258860999,
5.0820499454400005
],
[
2.9921594999999996,
3.1731797588609996,
6.09441405456
],
[
0.9973864999999998,
1.8363651477989997,
4.607728264256
],
[
0.9973864999999996,
5.132031647799,
6.568735735744
],
[
2.992159499999999,
4.754967852200999,
2.8432477357440002
],
[
2.9921594999999996,
1.459301352201,
0.8822402642560002
],
[
0.9973864999999998,
1.001717832675,
6.966312364128
],
[
0.9973864999999997,
4.297384332675,
4.210151635872
],
[
2.992159499999999,
5.589615167325,
0.48466363587200045
],
[
2.9921594999999996,
2.2939486673249996,
3.240824364128
]
] |
[
[
3.989546,
0,
2.4428923694755633e-16
],
[
-4.0360274302821603e-16,
6.591333,
4.0360274302821603e-16
],
[
0,
0,
7.450976
]
] |
[
40,
40,
40,
40,
14,
14,
14,
14,
77,
77,
77,
77
] |
[
1,
1,
1
] | -1.122477
| 0
| 0
| 62
| 62
|
[
"Ir",
"Si",
"Zr"
] |
mp-997161
|
mp-997161
|
CoAuO2
|
# generated using pymatgen
data_CoAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37293164
_cell_length_b 6.37293164
_cell_length_c 6.37293146
_cell_angle_alpha 26.49800101
_cell_angle_beta 26.49800101
_cell_angle_gamma 26.49799714
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAuO2
_chemical_formula_sum 'Co1 Au1 O2'
_cell_volume 45.41594835
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.88514000 0.88514000 0.88514000 1
O O3 1 0.11486000 0.11486000 0.11486000 1
|
# generated using pymatgen
data_CoAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92114019
_cell_length_b 2.92114019
_cell_length_c 18.43716711
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAuO2
_chemical_formula_sum 'Co3 Au3 O6'
_cell_volume 136.24783929
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.66666667 0.33333333 0.83333333 1.0
Co Co1 1 0.33333333 0.66666667 0.16666667 1.0
Co Co2 1 1.00000000 1.00000000 0.50000000 1.0
Au Au3 1 0.00000000 0.00000000 0.00000000 1.0
Au Au4 1 0.66666667 0.33333333 0.33333333 1.0
Au Au5 1 0.33333333 0.66666667 0.66666667 1.0
O O6 1 0.00000000 0.00000000 0.88514000 1.0
O O7 1 0.33333333 0.66666667 0.78152667 1.0
O O8 1 0.66666667 0.33333333 0.21847333 1.0
O O9 1 0.00000000 0.00000000 0.11486000 1.0
O O10 1 0.33333333 0.66666667 0.55180667 1.0
O O11 1 0.66666667 0.33333333 0.44819333 1.0
|
[
[
2.093134955450849,
1.2531493655715644,
3.85594247486877
],
[
0,
0,
0
],
[
3.7054349489355296,
2.218425258884029,
3.381146014393084
],
[
0.48083496196616904,
0.28787347225909976,
4.330738935344454
]
] |
[
[
2.8433891750093596,
0,
0.6694767448687682
],
[
1.342880735892339,
2.506298731143129,
0.6694767448687682
],
[
0,
0,
6.37293146
]
] |
[
27,
79,
8,
8
] |
[
1,
1,
1
] | -0.959891
| 0.5223
| 0
| 166
| 166
|
[
"Co",
"Au",
"O"
] |
mp-16236
|
mp-16236
|
KAgSe
|
# generated using pymatgen
data_KAgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56631800
_cell_length_b 4.56631800
_cell_length_c 7.77803000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgSe
_chemical_formula_sum 'K2 Ag2 Se2'
_cell_volume 162.18172642
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.33671800 1
K K1 1 0.50000000 0.00000000 0.66328200 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.50000000 0.00000000 0.21539000 1
Se Se5 1 0.00000000 0.50000000 0.78461000 1
|
# generated using pymatgen
data_KAgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56631800
_cell_length_b 4.56631800
_cell_length_c 7.77803000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgSe
_chemical_formula_sum 'K2 Ag2 Se2'
_cell_volume 162.18172642
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.33671800 1.0
K K1 1 0.50000000 0.00000000 0.66328200 1.0
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.50000000 0.00000000 0.21539000 1.0
Se Se5 1 0.00000000 0.50000000 0.78461000 1.0
|
[
[
-1.3980316806472358e-16,
2.283159,
2.6190027055400003
],
[
2.283159,
0,
5.15902729446
],
[
0,
0,
0
],
[
2.283159,
2.283159,
2.7960633612944715e-16
],
[
2.283159,
0,
1.6753098817000003
],
[
-1.3980316806472358e-16,
2.283159,
6.102720118300001
]
] |
[
[
4.566318,
0,
2.7960633612944715e-16
],
[
-2.7960633612944715e-16,
4.566318,
2.7960633612944715e-16
],
[
0,
0,
7.77803
]
] |
[
19,
19,
47,
47,
34,
34
] |
[
1,
1,
1
] | -0.822427
| 0.8221
| 0
| 129
| 129
|
[
"K",
"Ag",
"Se"
] |
mp-1520469
|
mp-1520469
|
BaEuYWO6
|
# generated using pymatgen
data_BaEuYWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93640213
_cell_length_b 5.95565683
_cell_length_c 8.47521588
_cell_angle_alpha 90.11891188
_cell_angle_beta 89.85515620
_cell_angle_gamma 89.21657621
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEuYWO6
_chemical_formula_sum 'Ba2 Eu2 Y2 W2 O12'
_cell_volume 299.61309652
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99577256 0.02071115 0.25056633 1
Ba Ba1 1 0.00422744 0.97928885 0.74943367 1
Eu Eu2 1 0.50104431 0.53245808 0.25153835 1
Eu Eu3 1 0.49895569 0.46754192 0.74846165 1
Y Y4 1 0.50000000 -0.00000000 -0.00000000 1
Y Y5 1 -0.00000000 0.50000000 0.50000000 1
W W6 1 -0.00000000 0.50000000 -0.00000000 1
W W7 1 0.50000000 -0.00000000 0.50000000 1
O O8 1 0.20664928 0.24110051 0.96664697 1
O O9 1 0.30145302 0.72541407 0.53882068 1
O O10 1 0.79335072 0.75889949 0.03335303 1
O O11 1 0.69854698 0.27458593 0.46117932 1
O O12 1 0.27163731 0.70136215 0.96120858 1
O O13 1 0.24054590 0.20892934 0.52804401 1
O O14 1 0.72836269 0.29863785 0.03879142 1
O O15 1 0.75945410 0.79107066 0.47195599 1
O O16 1 0.44801672 0.97113433 0.26213497 1
O O17 1 0.08080008 0.50014265 0.23699699 1
O O18 1 0.55198328 0.02886567 0.73786503 1
O O19 1 0.91919992 0.49985735 0.76300301 1
|
# generated using pymatgen
data_BaEuYWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93640213
_cell_length_b 5.95565683
_cell_length_c 8.47521588
_cell_angle_alpha 90.11891188
_cell_angle_beta 90.14484380
_cell_angle_gamma 90.78342379
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEuYWO6
_chemical_formula_sum 'Ba2 Eu2 Y2 W2 O12'
_cell_volume 299.61309661
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99577256 0.97928885 0.74943367 1.0
Ba Ba1 1 0.00422744 0.02071115 0.25056633 1.0
Eu Eu2 1 0.50104431 0.46754192 0.74846165 1.0
Eu Eu3 1 0.49895569 0.53245808 0.25153835 1.0
Y Y4 1 0.50000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
W W6 1 0.00000000 0.50000000 0.00000000 1.0
W W7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.20664928 0.75889949 0.03335303 1.0
O O9 1 0.30145302 0.27458593 0.46117932 1.0
O O10 1 0.79335072 0.24110051 0.96664697 1.0
O O11 1 0.69854698 0.72541407 0.53882068 1.0
O O12 1 0.27163731 0.29863785 0.03879142 1.0
O O13 1 0.24054590 0.79107066 0.47195599 1.0
O O14 1 0.72836269 0.70136215 0.96120858 1.0
O O15 1 0.75945410 0.20892934 0.52804401 1.0
O O16 1 0.44801672 0.02886567 0.73786503 1.0
O O17 1 0.08080008 0.49985735 0.76300301 1.0
O O18 1 0.55198328 0.97113433 0.26213497 1.0
O O19 1 0.91919992 0.50014265 0.23699699 1.0
|
[
[
0.023408519526825933,
0.12333669692919119,
6.3519315808640755
],
[
5.831512042553337,
5.831750149006027,
2.1506518990219057
],
[
2.9186167371931577,
3.1708341082199216,
6.357443383744305
],
[
2.9363038248870046,
2.784252737715296,
2.1451400961416778
],
[
2.9681915804300263,
0,
8.482719487894773
],
[
5.895651861470108,
2.9775434229676088,
4.258795347837763
],
[
5.895651861470108,
2.9775434229676088,
0.021187407837763548
],
[
2.9681915804300263,
0,
4.245111547894773
],
[
4.689993180752442,
1.4357744756492723,
0.2975602098633933
],
[
4.0877484138079465,
4.319903786113329,
3.9280439381937557
],
[
1.1649273813277212,
4.519312370285945,
8.205023270022588
],
[
1.7671721482722154,
1.6351830598218884,
4.574539541692226
],
[
4.26670522448988,
4.176672513701843,
0.34836546041833516
],
[
4.49139060368836,
1.2441923643639266,
4.013908639561492
],
[
1.588215337590283,
1.7784143322333745,
8.154218019467645
],
[
1.3635299583918032,
4.710894481571291,
4.488674840324491
],
[
3.1976731221821324,
5.783189274219111,
6.273852745075892
],
[
5.415980006522247,
2.9783929161061815,
6.486591813649982
],
[
2.6572474398980304,
0.17189757171610684,
2.2287307348100884
],
[
0.4389405555579158,
2.976693929829036,
2.0159916662360007
]
] |
[
[
5.936383160860053,
0,
0.015007215789545149
],
[
-0.0814625987798899,
5.9550868459352175,
0.012360384096436796
],
[
0,
0,
8.47521588
]
] |
[
56,
56,
63,
63,
39,
39,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.1149
| 0.1495
| 0.012849
| 2
| 2
|
[
"Ba",
"Eu",
"O",
"W",
"Y"
] |
mp-4255
|
mp-4255
|
Ba(CuS)2
|
# generated using pymatgen
data_Ba(CuS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89707180
_cell_length_b 6.89707180
_cell_length_c 6.89707180
_cell_angle_alpha 146.98551732
_cell_angle_beta 146.98551732
_cell_angle_gamma 47.38522666
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(CuS)2
_chemical_formula_sum 'Ba1 Cu2 S2'
_cell_volume 97.02159322
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
S S3 1 0.63956200 0.63956200 0.00000000 1
S S4 1 0.36043800 0.36043800 0.00000000 1
|
# generated using pymatgen
data_Ba(CuS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91942000
_cell_length_b 3.91942000
_cell_length_c 12.63149601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(CuS)2
_chemical_formula_sum 'Ba2 Cu4 S4'
_cell_volume 194.04318668
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.25000000 1.0
S S6 1 0.50000000 0.50000000 0.86043800 1.0
S S7 1 0.00000000 0.00000000 0.63956200 1.0
S S8 1 0.00000000 0.00000000 0.36043800 1.0
S S9 1 0.50000000 0.50000000 0.13956200 1.0
|
[
[
0,
0,
0
],
[
2.7358995524931378,
0.9358390383118889,
2.3348855281570278
],
[
0.6919456022741108,
2.807517114935667,
2.334885528247943
],
[
2.192319502873251,
2.3941083480833125,
0.500641350928076
],
[
1.2355256518939974,
1.3492478051642427,
4.1691297054768945
]
] |
[
[
3.7578765276026522,
0,
-1.1136503718884296
],
[
-0.33003137283540285,
3.7433561532475563,
-1.1136503717065989
],
[
0,
0,
6.897071799999999
]
] |
[
56,
29,
29,
16,
16
] |
[
1,
1,
1
] | -1.111591
| 0.506
| 0.015371
| 139
| 139
|
[
"Ba",
"Cu",
"S"
] |
mp-31173
|
mp-31173
|
CeCd2Ag
|
# generated using pymatgen
data_CeCd2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12213444
_cell_length_b 5.12213444
_cell_length_c 5.12213444
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCd2Ag
_chemical_formula_sum 'Ce1 Cd2 Ag1'
_cell_volume 95.02500975
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CeCd2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24379199
_cell_length_b 7.24379199
_cell_length_c 7.24379199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCd2Ag
_chemical_formula_sum 'Ce4 Cd8 Ag4'
_cell_volume 380.10003794
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd4 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd5 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd6 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd7 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd9 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd10 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd11 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.957265697759453,
2.0911026286560763,
5.12213444
],
[
4.435898546639179,
3.1366539429841147,
7.683201660000001
],
[
1.4786328488797262,
1.0455513143280377,
2.5610672199999995
],
[
0,
0,
0
]
] |
[
[
4.435898546639179,
0,
2.5610672200000004
],
[
1.4786328488797265,
4.182205257312153,
2.5610672200000004
],
[
0,
0,
5.12213444
]
] |
[
58,
48,
48,
47
] |
[
1,
1,
1
] | -0.158208
| 0
| 0.039707
| 225
| 225
|
[
"Ce",
"Cd",
"Ag"
] |
mp-1113502
|
mp-1113502
|
Rb2ScHgI6
|
# generated using pymatgen
data_Rb2ScHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63553732
_cell_length_b 8.63553732
_cell_length_c 8.63553732
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ScHgI6
_chemical_formula_sum 'Rb2 Sc1 Hg1 I6'
_cell_volume 455.35813402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
I I4 1 0.76224400 0.23775600 0.23775600 1
I I5 1 0.23775600 0.23775600 0.76224400 1
I I6 1 0.23775600 0.76224400 0.76224400 1
I I7 1 0.23775600 0.76224400 0.23775600 1
I I8 1 0.76224400 0.23775600 0.76224400 1
I I9 1 0.76224400 0.76224400 0.23775600 1
|
# generated using pymatgen
data_Rb2ScHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.21249400
_cell_length_b 12.21249400
_cell_length_c 12.21249400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ScHgI6
_chemical_formula_sum 'Rb8 Sc4 Hg4 I24'
_cell_volume 1821.43253445
_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
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
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
I I16 1 0.00000000 0.23775600 0.00000000 1.0
I I17 1 0.73775600 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.76224400 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.73775600 1.0
I I20 1 0.00000000 0.50000000 0.26224400 1.0
I I21 1 0.76224400 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.73775600 0.50000000 1.0
I I23 1 0.73775600 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.26224400 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.23775600 1.0
I I26 1 0.00000000 0.00000000 0.76224400 1.0
I I27 1 0.76224400 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.23775600 0.50000000 1.0
I I29 1 0.23775600 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.76224400 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.23775600 1.0
I I32 1 0.50000000 0.50000000 0.76224400 1.0
I I33 1 0.26224400 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.73775600 0.00000000 1.0
I I35 1 0.23775600 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.26224400 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.73775600 1.0
I I38 1 0.50000000 0.00000000 0.26224400 1.0
I I39 1 0.26224400 0.50000000 0.00000000 1.0
|
[
[
2.4928648981495294,
1.7627216740634457,
4.317768660000002
],
[
7.478594694448588,
5.2881650221903325,
12.953305979999996
],
[
0,
0,
0
],
[
4.98572979629906,
3.5254433481268883,
8.635537320000001
],
[
3.678252071598408,
5.374496078899265,
6.370919471053921
],
[
2.3707743468977585,
1.6763906173545136,
8.63553732
],
[
6.293207520999709,
1.6763906173545136,
10.900155168946078
],
[
3.678252071598408,
5.374496078899265,
10.90015516894608
],
[
6.293207520999711,
1.6763906173545136,
6.37091947105392
],
[
7.60068524570036,
5.374496078899264,
8.63553732
]
] |
[
[
7.478594694448589,
0,
4.317768659999999
],
[
2.4928648981495276,
7.050886696253777,
4.31776866
],
[
0,
0,
8.635537319999997
]
] |
[
37,
37,
21,
80,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.290174
| 0
| 0.066848
| 225
| 225
|
[
"Hg",
"I",
"Rb",
"Sc"
] |
mp-1027358
|
mp-1027358
|
TeMoS
|
# generated using pymatgen
data_TeMoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36251353
_cell_length_b 3.36251353
_cell_length_c 39.74253100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999072
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMoS
_chemical_formula_sum 'Te4 Mo4 S4'
_cell_volume 389.14752673
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333300 0.66666700 0.95218800 1
Te Te1 1 0.66666700 0.33333300 0.04781200 1
Te Te2 1 0.66666700 0.33333300 0.14281400 1
Te Te3 1 0.33333300 0.66666700 0.85718600 1
Mo Mo4 1 0.33333300 0.66666700 0.71810400 1
Mo Mo5 1 0.33333300 0.66666700 0.09533600 1
Mo Mo6 1 0.66666700 0.33333300 0.90466400 1
Mo Mo7 1 0.66666700 0.33333300 0.28189600 1
S S8 1 0.33333300 0.66666700 0.32001700 1
S S9 1 0.66666700 0.33333300 0.67998300 1
S S10 1 0.66666700 0.33333300 0.75615700 1
S S11 1 0.33333300 0.66666700 0.24384300 1
|
# generated using pymatgen
data_TeMoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36251353
_cell_length_b 3.36251353
_cell_length_c 39.74253100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMoS
_chemical_formula_sum 'Te4 Mo4 S4'
_cell_volume 389.14749072
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333333 0.66666667 0.95218800 1.0
Te Te1 1 0.66666667 0.33333333 0.04781200 1.0
Te Te2 1 0.66666667 0.33333333 0.14281400 1.0
Te Te3 1 0.33333333 0.66666667 0.85718600 1.0
Mo Mo4 1 0.33333333 0.66666667 0.71810400 1.0
Mo Mo5 1 0.33333333 0.66666667 0.09533600 1.0
Mo Mo6 1 0.66666667 0.33333333 0.90466400 1.0
Mo Mo7 1 0.66666667 0.33333333 0.28189600 1.0
S S8 1 0.33333333 0.66666667 0.32001700 1.0
S S9 1 0.66666667 0.33333333 0.67998300 1.0
S S10 1 0.66666667 0.33333333 0.75615700 1.0
S S11 1 0.33333333 0.66666667 0.24384300 1.0
|
[
[
1.6812570008250909,
0.9706740004650652,
1.900169892171995
],
[
-5.0423147200206345e-17,
1.9413480009301305,
37.842361107828005
],
[
-5.0423147200206345e-17,
1.9413480009301305,
34.066741177766
],
[
1.6812570008250909,
0.9706740004650652,
5.675789822234005
],
[
1.6812570008250909,
0.9706740004650652,
11.203260518776002
],
[
1.6812570008250909,
0.9706740004650652,
35.953637064584
],
[
-5.0423147200206345e-17,
1.9413480009301305,
3.7888939354159996
],
[
-5.0423147200206345e-17,
1.9413480009301305,
28.539270481224005
],
[
1.6812570008250909,
0.9706740004650652,
27.024245456973002
],
[
-5.0423147200206345e-17,
1.9413480009301305,
12.718285543027001
],
[
-5.0423147200206345e-17,
1.9413480009301305,
9.690937986633001
],
[
1.6812570008250909,
0.9706740004650652,
30.051593013367
]
] |
[
[
3.3625140016501813,
0,
9.525226935117532e-16
],
[
-1.6812570008250909,
2.9120220013951954,
2.0589457158020837e-16
],
[
0,
0,
39.742531
]
] |
[
52,
52,
52,
52,
42,
42,
42,
42,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.801552
| 0
| 0.077582
| 164
| 164
|
[
"Mo",
"S",
"Te"
] |
mp-1218505
|
mp-1218505
|
SrCa(RuO3)2
|
# generated using pymatgen
data_SrCa(RuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53011300
_cell_length_b 5.60654000
_cell_length_c 7.85578800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCa(RuO3)2
_chemical_formula_sum 'Sr2 Ca2 Ru4 O12'
_cell_volume 243.56713373
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25864800 0.53865300 0.00000000 1
Sr Sr1 1 0.74135200 0.03865300 0.00000000 1
Ca Ca2 1 0.24207600 0.44971600 0.50000000 1
Ca Ca3 1 0.75792400 0.94971600 0.50000000 1
Ru Ru4 1 0.74888500 0.49904300 0.74549200 1
Ru Ru5 1 0.25111500 0.99904300 0.25450800 1
Ru Ru6 1 0.74888500 0.49904300 0.25450800 1
Ru Ru7 1 0.25111500 0.99904300 0.74549200 1
O O8 1 0.54543900 0.79326000 0.78091400 1
O O9 1 0.45456100 0.29326000 0.21908600 1
O O10 1 0.95402800 0.20526300 0.29879200 1
O O11 1 0.04597200 0.70526300 0.70120800 1
O O12 1 0.95402800 0.20526300 0.70120800 1
O O13 1 0.04597200 0.70526300 0.29879200 1
O O14 1 0.54543900 0.79326000 0.21908600 1
O O15 1 0.45456100 0.29326000 0.78091400 1
O O16 1 0.18329300 0.99185900 0.00000000 1
O O17 1 0.81670700 0.49185900 0.00000000 1
O O18 1 0.33856800 0.02464000 0.50000000 1
O O19 1 0.66143200 0.52464000 0.50000000 1
|
# generated using pymatgen
data_SrCa(RuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53011300
_cell_length_b 5.60654000
_cell_length_c 7.85578800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCa(RuO3)2
_chemical_formula_sum 'Sr2 Ca2 Ru4 O12'
_cell_volume 243.56713373
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25864800 0.53865300 0.00000000 1.0
Sr Sr1 1 0.74135200 0.03865300 0.00000000 1.0
Ca Ca2 1 0.24207600 0.44971600 0.50000000 1.0
Ca Ca3 1 0.75792400 0.94971600 0.50000000 1.0
Ru Ru4 1 0.74888500 0.49904300 0.74549200 1.0
Ru Ru5 1 0.25111500 0.99904300 0.25450800 1.0
Ru Ru6 1 0.74888500 0.49904300 0.25450800 1.0
Ru Ru7 1 0.25111500 0.99904300 0.74549200 1.0
O O8 1 0.54543900 0.79326000 0.78091400 1.0
O O9 1 0.45456100 0.29326000 0.21908600 1.0
O O10 1 0.95402800 0.20526300 0.29879200 1.0
O O11 1 0.04597200 0.70526300 0.70120800 1.0
O O12 1 0.95402800 0.20526300 0.70120800 1.0
O O13 1 0.04597200 0.70526300 0.29879200 1.0
O O14 1 0.54543900 0.79326000 0.21908600 1.0
O O15 1 0.45456100 0.29326000 0.78091400 1.0
O O16 1 0.18329300 0.99185900 0.00000000 1.0
O O17 1 0.81670700 0.49185900 0.00000000 1.0
O O18 1 0.33856800 0.02464000 0.50000000 1.0
O O19 1 0.66143200 0.52464000 0.50000000 1.0
|
[
[
1.4303526672239997,
3.01997959062,
2.725042577355434e-16
],
[
4.099760332776,
0.21670959062,
2.6430755376513666e-16
],
[
1.3387076345879998,
2.52135074264,
3.9278940000000007
],
[
4.191405365412001,
5.32462074264,
3.9278940000000007
],
[
4.141418674005,
2.79790454122,
5.8564271076960015
],
[
1.3886943259949995,
5.60117454122,
1.9993608923040007
],
[
4.141418674005,
2.79790454122,
1.9993608923040007
],
[
1.3886943259949995,
5.60117454122,
5.8564271076960015
],
[
3.0163393046069995,
4.4474439204,
6.134694830232001
],
[
2.513773695393,
1.6441739204,
1.7210931697680003
],
[
5.275882645164,
1.15081522002,
2.3472466080960004
],
[
0.25423035483599976,
3.9540852200199996,
5.508541391904001
],
[
5.275882645164,
1.15081522002,
5.508541391904001
],
[
0.25423035483599976,
3.9540852200199996,
2.3472466080960004
],
[
3.0163393046069995,
4.4474439204,
1.7210931697680005
],
[
2.513773695393,
1.6441739204,
6.134694830232
],
[
1.0136310021089996,
5.56089715786,
4.025737433505087e-16
],
[
4.516481997891,
2.75762715786,
4.454107247119459e-16
],
[
1.872319298184,
0.1381451456,
3.927894
],
[
3.6577937018160003,
2.9414151455999997,
3.9278940000000007
]
] |
[
[
5.530113,
0,
3.3862175921865837e-16
],
[
-3.4330156326458005e-16,
5.60654,
3.4330156326458005e-16
],
[
0,
0,
7.855788
]
] |
[
38,
38,
20,
20,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.200275
| 0
| 0.008671
| 26
| 26
|
[
"Ca",
"O",
"Ru",
"Sr"
] |
mp-1219395
|
mp-1219395
|
Sc2Se3
|
# generated using pymatgen
data_Sc2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81589151
_cell_length_b 6.81589151
_cell_length_c 6.81589151
_cell_angle_alpha 147.32535236
_cell_angle_beta 133.12255283
_cell_angle_gamma 58.31082648
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Se3
_chemical_formula_sum 'Sc2 Se3'
_cell_volume 123.75971783
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66198900 0.16198900 0.50000000 1
Sc Sc1 1 0.33801100 0.83801100 0.50000000 1
Se Se2 1 0.50000000 0.50000000 0.00000000 1
Se Se3 1 0.17865800 0.17865800 0.00000000 1
Se Se4 1 0.82134200 0.82134200 0.00000000 1
|
# generated using pymatgen
data_Sc2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83451000
_cell_length_b 5.42228800
_cell_length_c 11.90465599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Se3
_chemical_formula_sum 'Sc4 Se6'
_cell_volume 247.51943514
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.00000000 0.33801100 1.0
Sc Sc1 1 0.00000000 0.50000000 0.16198900 1.0
Sc Sc2 1 0.00000000 0.50000000 0.83801100 1.0
Sc Sc3 1 0.50000000 0.00000000 0.66198900 1.0
Se Se4 1 0.50000000 0.50000000 0.00000000 1.0
Se Se5 1 0.50000000 0.50000000 0.32134200 1.0
Se Se6 1 0.00000000 0.00000000 0.17865800 1.0
Se Se7 1 0.00000000 0.00000000 0.50000000 1.0
Se Se8 1 0.00000000 0.00000000 0.82134200 1.0
Se Se9 1 0.50000000 0.50000000 0.67865800 1.0
|
[
[
2.869915377696904,
1.6679279582504767,
2.974773541697124
],
[
0.17754405878382853,
3.2666095516248728,
0.6056883869830006
],
[
1.5237297182403668,
2.467268754937675,
-1.6177147906599367
],
[
2.503006428477958,
4.05294290743604,
1.7230702160324112
],
[
0.5444530080027743,
0.8815946024393101,
1.8573917126477135
]
] |
[
[
3.6796811322252307,
0,
-1.0786165609291662
],
[
-0.6322216957444979,
4.93453750987535,
-2.1568130203907083
],
[
0,
0,
6.815891509999999
]
] |
[
21,
21,
34,
34,
34
] |
[
1,
1,
1
] | -1.961676
| 0.7027
| 0.027784
| 71
| 71
|
[
"Sc",
"Se"
] |
mp-1220739
|
mp-1220739
|
NaYbTi2O6
|
# generated using pymatgen
data_NaYbTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37699500
_cell_length_b 5.49718300
_cell_length_c 7.67187200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYbTi2O6
_chemical_formula_sum 'Na2 Yb2 Ti4 O12'
_cell_volume 226.76768981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49549700 0.72272700 0.50000000 1
Na Na1 1 0.99549700 0.27727300 0.00000000 1
Yb Yb2 1 0.01337300 0.19477200 0.50000000 1
Yb Yb3 1 0.51337300 0.80522800 0.00000000 1
Ti Ti4 1 0.50493700 0.26170600 0.74801300 1
Ti Ti5 1 0.00493700 0.73829400 0.24801300 1
Ti Ti6 1 0.50493700 0.26170600 0.25198700 1
Ti Ti7 1 0.00493700 0.73829400 0.75198700 1
O O8 1 0.94115500 0.76708200 0.50000000 1
O O9 1 0.57676200 0.26587500 0.50000000 1
O O10 1 0.07676200 0.73412500 0.00000000 1
O O11 1 0.44115500 0.23291800 0.00000000 1
O O12 1 0.20309500 0.45714500 0.70702800 1
O O13 1 0.27857400 0.97088600 0.27866600 1
O O14 1 0.77857400 0.02911400 0.22133400 1
O O15 1 0.70309500 0.54285500 0.79297200 1
O O16 1 0.77857400 0.02911400 0.77866600 1
O O17 1 0.70309500 0.54285500 0.20702800 1
O O18 1 0.20309500 0.45714500 0.29297200 1
O O19 1 0.27857400 0.97088600 0.72133400 1
|
# generated using pymatgen
data_NaYbTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37699500
_cell_length_b 5.49718300
_cell_length_c 7.67187200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYbTi2O6
_chemical_formula_sum 'Na2 Yb2 Ti4 O12'
_cell_volume 226.76768981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49549700 0.72272700 0.50000000 1.0
Na Na1 1 0.99549700 0.27727300 0.00000000 1.0
Yb Yb2 1 0.01337300 0.19477200 0.50000000 1.0
Yb Yb3 1 0.51337300 0.80522800 0.00000000 1.0
Ti Ti4 1 0.50493700 0.26170600 0.25198700 1.0
Ti Ti5 1 0.00493700 0.73829400 0.75198700 1.0
Ti Ti6 1 0.50493700 0.26170600 0.74801300 1.0
Ti Ti7 1 0.00493700 0.73829400 0.24801300 1.0
O O8 1 0.94115500 0.76708200 0.50000000 1.0
O O9 1 0.57676200 0.26587500 0.50000000 1.0
O O10 1 0.07676200 0.73412500 0.00000000 1.0
O O11 1 0.44115500 0.23291800 0.00000000 1.0
O O12 1 0.20309500 0.45714500 0.29297200 1.0
O O13 1 0.27857400 0.97088600 0.72133400 1.0
O O14 1 0.77857400 0.02911400 0.77866600 1.0
O O15 1 0.70309500 0.54285500 0.20702800 1.0
O O16 1 0.77857400 0.02911400 0.22133400 1.0
O O17 1 0.70309500 0.54285500 0.79297200 1.0
O O18 1 0.20309500 0.45714500 0.70702800 1.0
O O19 1 0.27857400 0.97088600 0.27866600 1.0
|
[
[
2.6642848915149995,
3.972962578041,
3.8359360000000002
],
[
5.3527823915149995,
1.5242204219589999,
4.210949741624138e-16
],
[
0.07190655413499993,
1.0706973272759999,
3.835936
],
[
2.7604040541349995,
4.4264856727240005,
4.4007007499114346e-16
],
[
2.7150437243149996,
1.4386457741979999,
5.738659990336
],
[
0.026546224314999752,
4.058537225802,
1.9027239903360003
],
[
2.7150437243149996,
1.4386457741979999,
1.9332120096640002
],
[
0.026546224314999752,
4.058537225802,
5.769148009664
],
[
5.060585729225,
4.216790130006,
3.8359360000000002
],
[
3.10124639019,
1.4615635301249998,
3.8359360000000002
],
[
0.4127488901899998,
4.035619469875,
2.7238400367909814e-16
],
[
2.372088229225,
1.280392869994,
2.236499643552377e-16
],
[
1.0920407995249997,
2.513009722535,
5.4242283164159995
],
[
1.4978910051299996,
5.337138014138,
2.1378898827520003
],
[
4.18638850513,
0.160044985862,
1.6980461172480001
],
[
3.7805382995250003,
2.9841732774649996,
6.083579683584
],
[
4.18638850513,
0.160044985862,
5.973825882752
],
[
3.7805382995250003,
2.9841732774649996,
1.5882923164160003
],
[
1.0920407995249997,
2.513009722535,
2.247643683584
],
[
1.4978910051299996,
5.337138014138,
5.533982117248001
]
] |
[
[
5.376995,
0,
3.292459857890661e-16
],
[
-3.366053782638622e-16,
5.497183,
3.366053782638622e-16
],
[
0,
0,
7.671872
]
] |
[
11,
11,
70,
70,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.176771
| 0
| 0.056706
| 31
| 31
|
[
"Na",
"O",
"Ti",
"Yb"
] |
mp-1207537
|
mp-1207537
|
YbGaO3
|
# generated using pymatgen
data_YbGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36564800
_cell_length_b 5.61934700
_cell_length_c 7.42521600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGaO3
_chemical_formula_sum 'Yb4 Ga4 O12'
_cell_volume 223.88093980
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.01938800 0.43225000 0.25000000 1
Yb Yb1 1 0.98061200 0.56775000 0.75000000 1
Yb Yb2 1 0.51938800 0.06775000 0.75000000 1
Yb Yb3 1 0.48061200 0.93225000 0.25000000 1
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1
Ga Ga5 1 0.50000000 0.50000000 0.00000000 1
Ga Ga6 1 0.00000000 0.00000000 0.50000000 1
Ga Ga7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.30275500 0.20484900 0.04860400 1
O O9 1 0.69724500 0.79515100 0.95139600 1
O O10 1 0.80275500 0.29515100 0.95139600 1
O O11 1 0.69724500 0.79515100 0.54860400 1
O O12 1 0.19724500 0.70484900 0.04860400 1
O O13 1 0.30275500 0.20484900 0.45139600 1
O O14 1 0.19724500 0.70484900 0.45139600 1
O O15 1 0.80275500 0.29515100 0.54860400 1
O O16 1 0.60156000 0.53057500 0.25000000 1
O O17 1 0.39844000 0.46942500 0.75000000 1
O O18 1 0.10156000 0.96942500 0.75000000 1
O O19 1 0.89844000 0.03057500 0.25000000 1
|
# generated using pymatgen
data_YbGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36564800
_cell_length_b 5.61934700
_cell_length_c 7.42521600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGaO3
_chemical_formula_sum 'Yb4 Ga4 O12'
_cell_volume 223.88093980
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.01938800 0.43225000 0.25000000 1.0
Yb Yb1 1 0.98061200 0.56775000 0.75000000 1.0
Yb Yb2 1 0.51938800 0.06775000 0.75000000 1.0
Yb Yb3 1 0.48061200 0.93225000 0.25000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga6 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.30275500 0.20484900 0.04860400 1.0
O O9 1 0.69724500 0.79515100 0.95139600 1.0
O O10 1 0.80275500 0.29515100 0.95139600 1.0
O O11 1 0.69724500 0.79515100 0.54860400 1.0
O O12 1 0.19724500 0.70484900 0.04860400 1.0
O O13 1 0.30275500 0.20484900 0.45139600 1.0
O O14 1 0.19724500 0.70484900 0.45139600 1.0
O O15 1 0.80275500 0.29515100 0.54860400 1.0
O O16 1 0.60156000 0.53057500 0.25000000 1.0
O O17 1 0.39844000 0.46942500 0.75000000 1.0
O O18 1 0.10156000 0.96942500 0.75000000 1.0
O O19 1 0.89844000 0.03057500 0.25000000 1.0
|
[
[
0.10402918342399985,
2.4289627407500003,
1.8563040000000002
],
[
5.261618816576,
3.19038425925,
5.568912
],
[
2.786853183424,
0.38071075925000003,
5.568912
],
[
2.5787948165759995,
5.23863624075,
1.8563040000000004
],
[
0,
0,
0
],
[
2.682824,
2.8096735,
3.36318474134992e-16
],
[
0,
0,
3.712608
],
[
2.682824,
2.8096735,
3.7126080000000004
],
[
1.62447676024,
1.1511176136030001,
0.36089519846400014
],
[
3.74117123976,
4.468229386397001,
7.064320801536001
],
[
4.30730076024,
1.658555886397,
7.064320801536001
],
[
3.74117123976,
4.468229386397001,
4.073503198464
],
[
1.0583472397599998,
3.960791113603,
0.3608951984640003
],
[
1.62447676024,
1.1511176136030001,
3.3517128015360003
],
[
1.0583472397599998,
3.960791113603,
3.3517128015360003
],
[
4.30730076024,
1.658555886397,
4.073503198464
],
[
3.22775921088,
2.9814850345250004,
1.8563040000000004
],
[
2.1378887891200002,
2.637861965475,
5.568912
],
[
0.5449352108799996,
5.447535465475,
5.568912
],
[
4.82071278912,
0.17181153452500003,
1.8563040000000002
]
] |
[
[
5.365648,
0,
3.2855118242756987e-16
],
[
-3.440857658424141e-16,
5.619347,
3.440857658424141e-16
],
[
0,
0,
7.425216
]
] |
[
70,
70,
70,
70,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.550843
| 0
| 0.037899
| 62
| 62
|
[
"Ga",
"O",
"Yb"
] |
mp-1111970
|
mp-1111970
|
Cs2NaPrF6
|
# generated using pymatgen
data_Cs2NaPrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63941306
_cell_length_b 6.63941306
_cell_length_c 6.63941306
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaPrF6
_chemical_formula_sum 'Cs2 Na1 Pr1 F6'
_cell_volume 206.95411585
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.75383700 0.24616300 0.24616300 1
F F5 1 0.24616300 0.24616300 0.75383700 1
F F6 1 0.24616300 0.75383700 0.75383700 1
F F7 1 0.24616300 0.75383700 0.24616300 1
F F8 1 0.75383700 0.24616300 0.75383700 1
F F9 1 0.75383700 0.75383700 0.24616300 1
|
# generated using pymatgen
data_Cs2NaPrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.38954800
_cell_length_b 9.38954800
_cell_length_c 9.38954800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaPrF6
_chemical_formula_sum 'Cs8 Na4 Pr4 F24'
_cell_volume 827.81646224
_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
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr12 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr13 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr14 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.24616300 0.00000000 1.0
F F17 1 0.74616300 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.75383700 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.74616300 1.0
F F20 1 0.00000000 0.50000000 0.25383700 1.0
F F21 1 0.75383700 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.74616300 0.50000000 1.0
F F23 1 0.74616300 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.25383700 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.24616300 1.0
F F26 1 0.00000000 0.00000000 0.75383700 1.0
F F27 1 0.75383700 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.24616300 0.50000000 1.0
F F29 1 0.24616300 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.75383700 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.24616300 1.0
F F32 1 0.50000000 0.50000000 0.75383700 1.0
F F33 1 0.25383700 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.74616300 0.00000000 1.0
F F35 1 0.24616300 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.25383700 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.74616300 1.0
F F38 1 0.50000000 0.00000000 0.25383700 1.0
F F39 1 0.25383700 0.50000000 0.00000000 1.0
|
[
[
1.9166334587260587,
1.3552645157142236,
3.3197065300000017
],
[
5.749900376178176,
4.065793547142667,
9.95911959
],
[
3.833266917452118,
2.710529031428445,
6.639413060000001
],
[
0,
0,
0
],
[
2.860241942926825,
4.0865941469298495,
4.954084367088781
],
[
1.8872169684015316,
1.3344639159270406,
6.63941306
],
[
4.806291891977409,
1.3344639159270402,
8.32474175291122
],
[
2.8602419429268244,
4.0865941469298495,
8.32474175291122
],
[
4.806291891977412,
1.3344639159270406,
4.954084367088781
],
[
5.779316866502703,
4.0865941469298495,
6.639413060000001
]
] |
[
[
5.749900376178175,
0,
3.319706530000001
],
[
1.9166334587260583,
5.42105806285689,
3.3197065300000004
],
[
0,
0,
6.639413059999999
]
] |
[
55,
55,
11,
59,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.518725
| 6.7914
| 0
| 225
| 225
|
[
"Cs",
"F",
"Na",
"Pr"
] |
mp-1185926
|
mp-1185926
|
Mn2PdPt
|
# generated using pymatgen
data_Mn2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41904120
_cell_length_b 4.41904120
_cell_length_c 4.41904120
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2PdPt
_chemical_formula_sum 'Mn2 Pd1 Pt1'
_cell_volume 61.01957164
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.25000000 0.25000000 0.25000000 1
Mn Mn1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mn2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24946800
_cell_length_b 6.24946800
_cell_length_c 6.24946800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2PdPt
_chemical_formula_sum 'Mn8 Pd4 Pt4'
_cell_volume 244.07828629
_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 0.75000000 0.25000000 0.75000000 1.0
Mn Mn1 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn2 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn3 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn4 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn5 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn6 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.82700193957007,
2.7060990230840654,
6.6285618
],
[
1.2756673131900231,
0.9020330076946885,
2.2095206000000003
],
[
2.551334626380047,
1.804066015389377,
4.4190412
],
[
0,
0,
0
]
] |
[
[
3.82700193957007,
0,
2.2095206000000003
],
[
1.2756673131900231,
3.608132030778754,
2.2095206
],
[
0,
0,
4.419041199999999
]
] |
[
25,
25,
46,
78
] |
[
1,
1,
1
] | -0.284957
| 0
| 0
| 225
| 225
|
[
"Mn",
"Pd",
"Pt"
] |
mp-570258
|
mp-570258
|
Ca3(AlN2)2
|
# generated using pymatgen
data_Ca3(AlN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74038474
_cell_length_b 6.74038474
_cell_length_c 5.53712348
_cell_angle_alpha 88.39479986
_cell_angle_beta 88.39479986
_cell_angle_gamma 75.89123670
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(AlN2)2
_chemical_formula_sum 'Ca6 Al4 N8'
_cell_volume 243.82439245
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74641000 0.02162400 0.54478200 1
Ca Ca1 1 0.25359000 0.97837600 0.45521800 1
Ca Ca2 1 0.39933700 0.60066300 0.75000000 1
Ca Ca3 1 0.60066300 0.39933700 0.25000000 1
Ca Ca4 1 0.02162400 0.74641000 0.04478200 1
Ca Ca5 1 0.97837600 0.25359000 0.95521800 1
Al Al6 1 0.41450000 0.17671500 0.91219800 1
Al Al7 1 0.58550000 0.82328500 0.08780200 1
Al Al8 1 0.82328500 0.58550000 0.58780200 1
Al Al9 1 0.17671500 0.41450000 0.41219800 1
N N10 1 0.69737700 0.05842700 0.02078800 1
N N11 1 0.26368900 0.41114400 0.08179600 1
N N12 1 0.94157300 0.30262300 0.47921200 1
N N13 1 0.41114400 0.26368900 0.58179600 1
N N14 1 0.05842700 0.69737700 0.52078800 1
N N15 1 0.58885600 0.73631100 0.41820400 1
N N16 1 0.30262300 0.94157300 0.97921200 1
N N17 1 0.73631100 0.58885600 0.91820400 1
|
# generated using pymatgen
data_Ca3(AlN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63086399
_cell_length_b 8.28950400
_cell_length_c 5.53712348
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.03568169
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(AlN2)2
_chemical_formula_sum 'Ca12 Al8 N16'
_cell_volume 487.64878411
_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 0.61598300 0.63760700 0.54478200 1.0
Ca Ca1 1 0.38401700 0.36239300 0.45521800 1.0
Ca Ca2 1 0.50000000 0.10066300 0.75000000 1.0
Ca Ca3 1 0.50000000 0.89933700 0.25000000 1.0
Ca Ca4 1 0.61598300 0.36239300 0.04478200 1.0
Ca Ca5 1 0.38401700 0.63760700 0.95521800 1.0
Ca Ca6 1 0.11598300 0.13760700 0.54478200 1.0
Ca Ca7 1 0.88401700 0.86239300 0.45521800 1.0
Ca Ca8 1 0.00000000 0.60066300 0.75000000 1.0
Ca Ca9 1 0.00000000 0.39933700 0.25000000 1.0
Ca Ca10 1 0.11598300 0.86239300 0.04478200 1.0
Ca Ca11 1 0.88401700 0.13760700 0.95521800 1.0
Al Al12 1 0.70439250 0.88110750 0.91219800 1.0
Al Al13 1 0.29560750 0.11889250 0.08780200 1.0
Al Al14 1 0.29560750 0.88110750 0.58780200 1.0
Al Al15 1 0.70439250 0.11889250 0.41219800 1.0
Al Al16 1 0.20439250 0.38110750 0.91219800 1.0
Al Al17 1 0.79560750 0.61889250 0.08780200 1.0
Al Al18 1 0.79560750 0.38110750 0.58780200 1.0
Al Al19 1 0.20439250 0.61889250 0.41219800 1.0
N N20 1 0.62209800 0.68052500 0.02078800 1.0
N N21 1 0.66258350 0.07372750 0.08179600 1.0
N N22 1 0.37790200 0.68052500 0.47921200 1.0
N N23 1 0.66258350 0.92627250 0.58179600 1.0
N N24 1 0.62209800 0.31947500 0.52078800 1.0
N N25 1 0.33741650 0.07372750 0.41820400 1.0
N N26 1 0.37790200 0.31947500 0.97921200 1.0
N N27 1 0.33741650 0.92627250 0.91820400 1.0
N N28 1 0.12209800 0.18052500 0.02078800 1.0
N N29 1 0.16258350 0.57372750 0.08179600 1.0
N N30 1 0.87790200 0.18052500 0.47921200 1.0
N N31 1 0.16258350 0.42627250 0.58179600 1.0
N N32 1 0.12209800 0.81947500 0.52078800 1.0
N N33 1 0.83741650 0.57372750 0.41820400 1.0
N N34 1 0.87790200 0.81947500 0.97921200 1.0
N N35 1 0.83741650 0.42627250 0.91820400 1.0
|
[
[
2.659364471991301,
6.394174823931205,
3.3874313370489477
],
[
3.018430312090427,
0.14132361831513543,
5.1511200747742
],
[
1.440780620312289,
2.6098663414313275,
4.743610853096021
],
[
4.23701416376944,
3.9256321008150126,
3.7949405587271268
],
[
5.32330828772003,
1.65733704996925,
7.1594558005737285
],
[
0.3544864963616981,
4.87816139227709,
1.379095611249419
],
[
0.603581218363091,
5.380577835024778,
5.312819681446803
],
[
5.074213565718637,
1.1549206072215623,
3.225731730376344
],
[
2.3407044817572653,
2.7089641043111077,
1.936110116387016
],
[
3.3370903023244622,
3.826534337935232,
6.602441295436131
],
[
5.554388273267331,
6.153648874761212,
3.7387387455507626
],
[
5.1663284303491945,
3.8484674707074107,
6.072965142506192
],
[
2.982152104441965,
4.5577062971584255,
1.6204301872773756
],
[
2.4199162298039663,
4.8121593935088445,
5.243784984280891
],
[
2.6956426796397635,
1.9777921450879146,
6.918121224545773
],
[
3.2578785542777617,
1.7233390487374955,
3.294766427542255
],
[
0.12340651081439796,
0.38184956748512766,
4.799812666272386
],
[
0.5114663537325341,
2.6870309715389293,
2.465586269316957
]
] |
[
[
5.5349505841054585,
0,
0.1551079117193959
],
[
0.1428441999762698,
6.53549844224634,
1.6430587601037507
],
[
0,
0,
6.7403847400000005
]
] |
[
20,
20,
20,
20,
20,
20,
13,
13,
13,
13,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.280364
| 2.5229
| 0.011786
| 15
| 15
|
[
"Al",
"Ca",
"N"
] |
mp-675479
|
mp-675479
|
PuPaO4
|
# generated using pymatgen
data_PuPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65718070
_cell_length_b 6.65718070
_cell_length_c 6.65718070
_cell_angle_alpha 131.66713110
_cell_angle_beta 131.66713110
_cell_angle_gamma 70.75526792
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuPaO4
_chemical_formula_sum 'Pu2 Pa2 O8'
_cell_volume 161.26818076
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1
Pu Pu1 1 0.75000000 0.25000000 0.50000000 1
Pa Pa2 1 0.50000000 0.50000000 0.00000000 1
Pa Pa3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.61276400 0.12500000 0.98776400 1
O O5 1 0.87500000 0.38723600 0.01223600 1
O O6 1 0.37500000 0.38723600 0.51223600 1
O O7 1 0.13723600 0.62500000 0.01223600 1
O O8 1 0.37500000 0.86276400 0.98776400 1
O O9 1 0.87500000 0.86276400 0.48776400 1
O O10 1 0.13723600 0.12500000 0.51223600 1
O O11 1 0.61276400 0.62500000 0.48776400 1
|
# generated using pymatgen
data_PuPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45074800
_cell_length_b 5.45074800
_cell_length_c 10.85591599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuPaO4
_chemical_formula_sum 'Pu4 Pa4 O16'
_cell_volume 322.53636095
_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
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1.0
Pu Pu1 1 0.50000000 0.00000000 0.75000000 1.0
Pu Pu2 1 0.50000000 0.50000000 0.50000000 1.0
Pu Pu3 1 0.00000000 0.50000000 0.25000000 1.0
Pa Pa4 1 0.50000000 0.50000000 0.00000000 1.0
Pa Pa5 1 0.00000000 0.50000000 0.75000000 1.0
Pa Pa6 1 0.00000000 0.00000000 0.50000000 1.0
Pa Pa7 1 0.50000000 0.00000000 0.25000000 1.0
O O8 1 0.23776400 0.75000000 0.62500000 1.0
O O9 1 0.75000000 0.26223600 0.87500000 1.0
O O10 1 0.25000000 0.26223600 0.87500000 1.0
O O11 1 0.76223600 0.25000000 0.62500000 1.0
O O12 1 0.25000000 0.73776400 0.87500000 1.0
O O13 1 0.75000000 0.73776400 0.87500000 1.0
O O14 1 0.76223600 0.75000000 0.62500000 1.0
O O15 1 0.23776400 0.25000000 0.62500000 1.0
O O16 1 0.73776400 0.25000000 0.12500000 1.0
O O17 1 0.25000000 0.76223600 0.37500000 1.0
O O18 1 0.75000000 0.76223600 0.37500000 1.0
O O19 1 0.26223600 0.75000000 0.12500000 1.0
O O20 1 0.75000000 0.23776400 0.37500000 1.0
O O21 1 0.25000000 0.23776400 0.37500000 1.0
O O22 1 0.26223600 0.25000000 0.12500000 1.0
O O23 1 0.73776400 0.75000000 0.12500000 1.0
|
[
[
0,
0,
0
],
[
3.479460415564914,
1.2177999700015298,
1.097116167744837
],
[
1.9858758181989289,
2.43559994000306,
-2.2314741824667004
],
[
0.49229122083294347,
3.65339991000459,
1.0971161673217629
],
[
2.421494593970438,
3.0444999250038247,
2.2308471150081113
],
[
3.4875345076033843,
4.2026958932736,
-2.2134803262148868
],
[
1.0010120011379342,
4.202695893273599,
-1.097743235193073
],
[
0.5573191333279547,
0.6088999850007651,
4.407712661291839
],
[
1.4771550378939384,
1.8863039567340498,
-0.03661477995186454
],
[
3.963677544359389,
1.88630395673405,
-1.1523518709736773
],
[
0.056672445061433846,
3.0444999250038247,
3.2919755698469526
],
[
2.922141282236959,
0.6088999850007656,
3.346584206452999
]
] |
[
[
4.9730450129309,
0,
-2.231474182043626
],
[
-1.0012933765330418,
4.871199880006119,
-2.2314741828897744
],
[
0,
0,
6.6571807000000005
]
] |
[
94,
94,
91,
91,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.973455
| 0
| 0.00521
| 141
| 141
|
[
"O",
"Pa",
"Pu"
] |
mp-1114700
|
mp-1114700
|
Rb2LiRhF6
|
# generated using pymatgen
data_Rb2LiRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93435972
_cell_length_b 5.93435972
_cell_length_c 5.93435972
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiRhF6
_chemical_formula_sum 'Rb2 Li1 Rh1 F6'
_cell_volume 147.77691866
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.75805200 0.24194800 0.24194800 1
F F5 1 0.24194800 0.24194800 0.75805200 1
F F6 1 0.24194800 0.75805200 0.75805200 1
F F7 1 0.24194800 0.75805200 0.24194800 1
F F8 1 0.75805200 0.24194800 0.75805200 1
F F9 1 0.75805200 0.75805200 0.24194800 1
|
# generated using pymatgen
data_Rb2LiRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39245200
_cell_length_b 8.39245200
_cell_length_c 8.39245200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiRhF6
_chemical_formula_sum 'Rb8 Li4 Rh4 F24'
_cell_volume 591.10767464
_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
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.24194800 0.00000000 1.0
F F17 1 0.74194800 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.75805200 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.74194800 1.0
F F20 1 0.00000000 0.50000000 0.25805200 1.0
F F21 1 0.75805200 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.74194800 0.50000000 1.0
F F23 1 0.74194800 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.25805200 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.24194800 1.0
F F26 1 0.00000000 0.00000000 0.75805200 1.0
F F27 1 0.75805200 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.24194800 0.50000000 1.0
F F29 1 0.24194800 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.75805200 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.24194800 1.0
F F32 1 0.50000000 0.50000000 0.75805200 1.0
F F33 1 0.25805200 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.74194800 0.00000000 1.0
F F35 1 0.24194800 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.25805200 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.74194800 1.0
F F38 1 0.50000000 0.00000000 0.25805200 1.0
F F39 1 0.25805200 0.50000000 0.00000000 1.0
|
[
[
1.7131020909050358,
1.2113461053438042,
2.9671798600000003
],
[
5.139306272715108,
3.6340383160314134,
8.90153958
],
[
3.4262041818100712,
2.4226922106876105,
5.93435972
],
[
0,
0,
0
],
[
2.5420653402856184,
3.673053351392327,
4.4029863255345605
],
[
1.657926498761166,
1.1723310699828917,
5.93435972
],
[
4.310343023334525,
1.1723310699828922,
7.46573311446544
],
[
2.5420653402856193,
3.6730533513923267,
7.465733114465439
],
[
4.310343023334524,
1.1723310699828928,
4.4029863255345605
],
[
5.194481864858976,
3.6730533513923276,
5.93435972
]
] |
[
[
5.139306272715109,
0,
2.9671798599999994
],
[
1.7131020909050347,
4.845384421375217,
2.96717986
],
[
0,
0,
5.934359719999999
]
] |
[
37,
37,
3,
45,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.646594
| 1.7868
| 0
| 225
| 225
|
[
"F",
"Li",
"Rb",
"Rh"
] |
mp-1189828
|
mp-1189828
|
YCu6ClO8
|
# generated using pymatgen
data_YCu6ClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57084492
_cell_length_b 6.57084492
_cell_length_c 6.57084492
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu6ClO8
_chemical_formula_sum 'Y1 Cu6 Cl1 O8'
_cell_volume 200.60818754
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.50000000 0.50000000 1
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1
Cu Cu5 1 0.00000000 0.50000000 0.00000000 1
Cu Cu6 1 0.50000000 0.00000000 0.00000000 1
Cl Cl7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.85550300 0.85550300 0.43349100 1
O O9 1 0.85550300 0.43349100 0.85550300 1
O O10 1 0.43349100 0.85550300 0.85550300 1
O O11 1 0.85550300 0.85550300 0.85550300 1
O O12 1 0.14449700 0.14449700 0.56650900 1
O O13 1 0.14449700 0.56650900 0.14449700 1
O O14 1 0.56650900 0.14449700 0.14449700 1
O O15 1 0.14449700 0.14449700 0.14449700 1
|
# generated using pymatgen
data_YCu6ClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29257800
_cell_length_b 9.29257800
_cell_length_c 9.29257800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu6ClO8
_chemical_formula_sum 'Y4 Cu24 Cl4 O32'
_cell_volume 802.43275070
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.25000000 0.25000000 1.0
Cu Cu5 1 0.75000000 0.25000000 0.00000000 1.0
Cu Cu6 1 0.75000000 0.00000000 0.25000000 1.0
Cu Cu7 1 0.00000000 0.25000000 0.75000000 1.0
Cu Cu8 1 0.75000000 0.75000000 0.00000000 1.0
Cu Cu9 1 0.75000000 0.00000000 0.75000000 1.0
Cu Cu10 1 0.00000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.50000000 1.0
Cu Cu12 1 0.75000000 0.50000000 0.75000000 1.0
Cu Cu13 1 0.00000000 0.75000000 0.25000000 1.0
Cu Cu14 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu15 1 0.75000000 0.50000000 0.25000000 1.0
Cu Cu16 1 0.50000000 0.25000000 0.75000000 1.0
Cu Cu17 1 0.25000000 0.25000000 0.50000000 1.0
Cu Cu18 1 0.25000000 0.00000000 0.75000000 1.0
Cu Cu19 1 0.50000000 0.25000000 0.25000000 1.0
Cu Cu20 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu21 1 0.25000000 0.00000000 0.25000000 1.0
Cu Cu22 1 0.50000000 0.75000000 0.25000000 1.0
Cu Cu23 1 0.25000000 0.75000000 0.00000000 1.0
Cu Cu24 1 0.25000000 0.50000000 0.25000000 1.0
Cu Cu25 1 0.50000000 0.75000000 0.75000000 1.0
Cu Cu26 1 0.25000000 0.25000000 0.00000000 1.0
Cu Cu27 1 0.25000000 0.50000000 0.75000000 1.0
Cl Cl28 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl29 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl31 1 0.50000000 0.00000000 0.00000000 1.0
O O32 1 0.85550300 0.14449700 0.14449700 1.0
O O33 1 0.64449700 0.14449700 0.35550300 1.0
O O34 1 0.64449700 0.35550300 0.14449700 1.0
O O35 1 0.85550300 0.35550300 0.35550300 1.0
O O36 1 0.64449700 0.35550300 0.85550300 1.0
O O37 1 0.85550300 0.35550300 0.64449700 1.0
O O38 1 0.85550300 0.14449700 0.85550300 1.0
O O39 1 0.64449700 0.14449700 0.64449700 1.0
O O40 1 0.85550300 0.64449700 0.64449700 1.0
O O41 1 0.64449700 0.64449700 0.85550300 1.0
O O42 1 0.64449700 0.85550300 0.64449700 1.0
O O43 1 0.85550300 0.85550300 0.85550300 1.0
O O44 1 0.64449700 0.85550300 0.35550300 1.0
O O45 1 0.85550300 0.85550300 0.14449700 1.0
O O46 1 0.85550300 0.64449700 0.35550300 1.0
O O47 1 0.64449700 0.64449700 0.14449700 1.0
O O48 1 0.35550300 0.14449700 0.64449700 1.0
O O49 1 0.14449700 0.14449700 0.85550300 1.0
O O50 1 0.14449700 0.35550300 0.64449700 1.0
O O51 1 0.35550300 0.35550300 0.85550300 1.0
O O52 1 0.14449700 0.35550300 0.35550300 1.0
O O53 1 0.35550300 0.35550300 0.14449700 1.0
O O54 1 0.35550300 0.14449700 0.35550300 1.0
O O55 1 0.14449700 0.14449700 0.14449700 1.0
O O56 1 0.35550300 0.64449700 0.14449700 1.0
O O57 1 0.14449700 0.64449700 0.35550300 1.0
O O58 1 0.14449700 0.85550300 0.14449700 1.0
O O59 1 0.35550300 0.85550300 0.35550300 1.0
O O60 1 0.14449700 0.85550300 0.85550300 1.0
O O61 1 0.35550300 0.85550300 0.64449700 1.0
O O62 1 0.35550300 0.64449700 0.85550300 1.0
O O63 1 0.14449700 0.64449700 0.64449700 1.0
|
[
[
0,
0,
0
],
[
3.793679083365285,
2.6825362054931587,
3.285422460000001
],
[
6.638938395889249,
2.68253620549316,
8.213556150000002
],
[
6.638938395889249,
2.68253620549316,
4.928133690000002
],
[
4.532513845063037e-16,
1.2819885102663942e-15,
3.285422460000002
],
[
2.8452593125239645,
6.409942551331971e-16,
1.6427112300000015
],
[
2.8452593125239645,
6.409942551331971e-16,
4.928133690000002
],
[
3.793679083365286,
2.68253620549316,
6.570844920000003
],
[
1.8968395416826427,
3.03936180647545,
3.2854224600000035
],
[
1.0963504930180676,
0.7752368681702928,
1.8989347568104837
],
[
1.0963504930180676,
0.7752368681702928,
4.671910163189523
],
[
3.4978176390117937,
0.7752368681702922,
3.2854224600000044
],
[
5.690518625047927,
2.32571060451087,
9.856267380000002
],
[
6.491007673712503,
4.5898355428160285,
11.242755083189524
],
[
6.491007673712504,
4.5898355428160285,
8.469779676810482
],
[
4.0895405277187775,
4.5898355428160285,
9.856267380000002
]
] |
[
[
5.690518625047928,
0,
3.2854224600000013
],
[
1.8968395416826427,
5.3650724109863175,
3.285422460000001
],
[
0,
0,
6.57084492
]
] |
[
39,
29,
29,
29,
29,
29,
29,
17,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.469605
| 0
| 0
| 225
| 225
|
[
"Cl",
"Cu",
"O",
"Y"
] |
mp-1216009
|
mp-1216009
|
YLuGa6
|
# generated using pymatgen
data_YLuGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10976414
_cell_length_b 6.10976414
_cell_length_c 9.55051900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000155
_symmetry_Int_Tables_number 1
_chemical_formula_structural YLuGa6
_chemical_formula_sum 'Y2 Lu2 Ga12'
_cell_volume 308.74966038
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Y Y1 1 0.66666700 0.33333300 0.25000000 1
Lu Lu2 1 0.00000000 0.00000000 0.00000000 1
Lu Lu3 1 0.00000000 0.00000000 0.50000000 1
Ga Ga4 1 0.81637500 0.18362500 0.75000000 1
Ga Ga5 1 0.81637500 0.63275000 0.75000000 1
Ga Ga6 1 0.36725000 0.18362500 0.75000000 1
Ga Ga7 1 0.18362500 0.81637500 0.25000000 1
Ga Ga8 1 0.18362500 0.36725000 0.25000000 1
Ga Ga9 1 0.63275000 0.81637500 0.25000000 1
Ga Ga10 1 0.50000000 0.50000000 0.00000000 1
Ga Ga11 1 0.50000000 0.00000000 0.00000000 1
Ga Ga12 1 0.00000000 0.50000000 0.00000000 1
Ga Ga13 1 0.50000000 0.50000000 0.50000000 1
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1
Ga Ga15 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_YLuGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10976414
_cell_length_b 6.10976414
_cell_length_c 9.55051900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YLuGa6
_chemical_formula_sum 'Y2 Lu2 Ga12'
_cell_volume 308.74966491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Y Y1 1 0.66666667 0.33333333 0.25000000 1.0
Lu Lu2 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu3 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga4 1 0.81637500 0.18362500 0.75000000 1.0
Ga Ga5 1 0.81637500 0.63275000 0.75000000 1.0
Ga Ga6 1 0.36725000 0.18362500 0.75000000 1.0
Ga Ga7 1 0.18362500 0.81637500 0.25000000 1.0
Ga Ga8 1 0.18362500 0.36725000 0.25000000 1.0
Ga Ga9 1 0.63275000 0.81637500 0.25000000 1.0
Ga Ga10 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga11 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga13 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
3.0548819984294857,
1.7637369992308136,
2.387629750000001
],
[
5.140419942721493e-16,
3.5274739984616272,
7.16288925
],
[
0,
0,
0
],
[
0,
0,
4.7752595
],
[
3.6263871757158715e-16,
1.9431972389025496,
2.3876297500000003
],
[
-1.3720238775446423,
4.319612378241167,
2.3876297500000003
],
[
1.3720238775446418,
4.319612378241167,
2.387629750000001
],
[
3.054881998429485,
3.3480137587898913,
7.162889250000001
],
[
4.4269058759741275,
0.9715986194512743,
7.162889250000001
],
[
1.6828581208848423,
0.9715986194512743,
7.16288925
],
[
3.0548819984294853,
1.140624653036725e-16,
8.653776394913422e-16
],
[
1.5274409992147426,
2.64560549884622,
1.0524352169312493e-15
],
[
4.582322997644228,
2.64560549884622,
9.550519000000001
],
[
3.0548819984294853,
1.140624653036725e-16,
4.775259500000001
],
[
1.5274409992147426,
2.64560549884622,
4.775259500000001
],
[
4.582322997644228,
2.64560549884622,
4.7752595000000015
]
] |
[
[
6.1097639968589705,
0,
1.7307552789826844e-15
],
[
-3.0548819984294853,
5.29121099769244,
3.741151548798141e-16
],
[
0,
0,
9.550519
]
] |
[
39,
39,
71,
71,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.50081
| 0
| 0.018039
| 194
| 194
|
[
"Ga",
"Lu",
"Y"
] |
mp-20654
|
mp-20654
|
Gd2InPd2
|
# generated using pymatgen
data_Gd2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77246700
_cell_length_b 7.77246700
_cell_length_c 3.80259200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2InPd2
_chemical_formula_sum 'Gd4 In2 Pd4'
_cell_volume 229.71931035
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32591600 0.82591600 0.50000000 1
Gd Gd1 1 0.82591600 0.67408400 0.50000000 1
Gd Gd2 1 0.17408400 0.32591600 0.50000000 1
Gd Gd3 1 0.67408400 0.17408400 0.50000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Pd Pd6 1 0.37184000 0.12816000 0.00000000 1
Pd Pd7 1 0.87184000 0.37184000 0.00000000 1
Pd Pd8 1 0.12816000 0.62816000 0.00000000 1
Pd Pd9 1 0.62816000 0.87184000 0.00000000 1
|
# generated using pymatgen
data_Gd2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77246700
_cell_length_b 7.77246700
_cell_length_c 3.80259200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2InPd2
_chemical_formula_sum 'Gd4 In2 Pd4'
_cell_volume 229.71931035
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82591600 0.32591600 0.50000000 1.0
Gd Gd1 1 0.67408400 0.82591600 0.50000000 1.0
Gd Gd2 1 0.32591600 0.17408400 0.50000000 1.0
Gd Gd3 1 0.17408400 0.67408400 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd6 1 0.12816000 0.37184000 0.00000000 1.0
Pd Pd7 1 0.37184000 0.87184000 0.00000000 1.0
Pd Pd8 1 0.62816000 0.12816000 0.00000000 1.0
Pd Pd9 1 0.87184000 0.62816000 0.00000000 1.0
|
[
[
1.9012959999999999,
2.533171354771999,
6.419404854772
],
[
1.9012959999999997,
6.419404854772,
5.239295645228
],
[
1.901296,
1.3530621452279996,
2.5331713547719996
],
[
1.9012959999999999,
5.239295645228,
1.353062145228
],
[
0,
0,
0
],
[
-2.3796317082571067e-16,
3.8862334999999995,
3.8862335
],
[
3.802592,
2.89011412928,
0.9961193707200001
],
[
-4.149316217053752e-16,
6.776347629279998,
2.8901141292800006
],
[
-6.099471994604611e-17,
0.9961193707199997,
4.882352870719999
],
[
-2.9895789077175674e-16,
4.882352870719999,
6.776347629279999
]
] |
[
[
3.802592,
0,
2.3284160606316664e-16
],
[
-4.759263416514215e-16,
7.772467,
4.759263416514215e-16
],
[
0,
0,
7.772467
]
] |
[
64,
64,
64,
64,
49,
49,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.851962
| 0
| 0
| 127
| 127
|
[
"Gd",
"In",
"Pd"
] |
mp-784631
|
mp-784631
|
CrNi2
|
# generated using pymatgen
data_CrNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29592492
_cell_length_b 4.29592492
_cell_length_c 4.29592492
_cell_angle_alpha 146.52349699
_cell_angle_beta 131.13826588
_cell_angle_gamma 60.52850582
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrNi2
_chemical_formula_sum 'Cr1 Ni2'
_cell_volume 32.62613931
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.66578100 0.66578100 0.00000000 1
Ni Ni2 1 0.33421900 0.33421900 0.00000000 1
|
# generated using pymatgen
data_CrNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47445200
_cell_length_b 3.55354600
_cell_length_c 7.42086800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrNi2
_chemical_formula_sum 'Cr2 Ni4'
_cell_volume 65.25227853
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.00000000 0.33421900 1.0
Ni Ni3 1 0.50000000 0.50000000 0.16578100 1.0
Ni Ni4 1 0.50000000 0.50000000 0.83421900 1.0
Ni Ni5 1 0.00000000 0.00000000 0.66578100 1.0
|
[
[
0,
0,
0
],
[
0.644240888153944,
1.0711817495296119,
2.1421696889973094
],
[
1.2833601403750854,
2.133847735716923,
-0.028615527923794203
]
] |
[
[
2.369610545007148,
0,
-0.7126419583476635
],
[
-0.44200951647811887,
3.205029485246535,
-1.4697288005788218
],
[
0,
0,
4.29592492
]
] |
[
24,
28,
28
] |
[
1,
1,
1
] | -0.018452
| 0
| 0
| 71
| 71
|
[
"Cr",
"Ni"
] |
mp-1183454
|
mp-1183454
|
Ca2HgGe
|
# generated using pymatgen
data_Ca2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28701336
_cell_length_b 5.28701336
_cell_length_c 5.28701336
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2HgGe
_chemical_formula_sum 'Ca2 Hg1 Ge1'
_cell_volume 104.49998450
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.75000000 0.75000000 1
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ca2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47696600
_cell_length_b 7.47696600
_cell_length_c 7.47696600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2HgGe
_chemical_formula_sum 'Ca8 Hg4 Ge4'
_cell_volume 417.99993769
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.25000000 0.25000000 1.0
Ca Ca1 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca2 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca3 1 0.75000000 0.75000000 0.25000000 1.0
Ca Ca4 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca5 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca6 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca7 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg8 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg11 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge12 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.5262292933025745,
1.0792070829398028,
2.6435066800000007
],
[
4.578687879907723,
3.237621248819407,
7.930520040000001
],
[
0,
0,
0
],
[
3.0524585866051486,
2.1584141658796048,
5.287013360000001
]
] |
[
[
4.578687879907723,
0,
2.64350668
],
[
1.5262292933025743,
4.3168283317592095,
2.6435066800000007
],
[
0,
0,
5.287013360000001
]
] |
[
20,
20,
80,
32
] |
[
1,
1,
1
] | -0.599192
| 0.1281
| 0.007565
| 225
| 225
|
[
"Ca",
"Ge",
"Hg"
] |
mp-20118
|
mp-20118
|
Cr2AgTe4
|
# generated using pymatgen
data_Cr2AgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14585739
_cell_length_b 8.14585739
_cell_length_c 8.14585739
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2AgTe4
_chemical_formula_sum 'Cr4 Ag2 Te8'
_cell_volume 382.20416041
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12500000 0.12500000 0.12500000 1
Cr Cr1 1 0.62500000 0.12500000 0.12500000 1
Cr Cr2 1 0.12500000 0.12500000 0.62500000 1
Cr Cr3 1 0.12500000 0.62500000 0.12500000 1
Ag Ag4 1 0.75000000 0.75000000 0.75000000 1
Ag Ag5 1 0.50000000 0.50000000 0.50000000 1
Te Te6 1 0.33603700 0.88798800 0.88798800 1
Te Te7 1 0.36201200 0.36201200 0.36201200 1
Te Te8 1 0.88798800 0.88798800 0.33603700 1
Te Te9 1 0.88798800 0.33603700 0.88798800 1
Te Te10 1 0.36201200 0.36201200 0.91396300 1
Te Te11 1 0.36201200 0.91396300 0.36201200 1
Te Te12 1 0.91396300 0.36201200 0.36201200 1
Te Te13 1 0.88798800 0.88798800 0.88798800 1
|
# generated using pymatgen
data_Cr2AgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.51998200
_cell_length_b 11.51998200
_cell_length_c 11.51998200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2AgTe4
_chemical_formula_sum 'Cr16 Ag8 Te32'
_cell_volume 1528.81664089
_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
Cr Cr0 1 0.12500000 0.12500000 0.62500000 1.0
Cr Cr1 1 0.37500000 0.12500000 0.87500000 1.0
Cr Cr2 1 0.12500000 0.37500000 0.87500000 1.0
Cr Cr3 1 0.37500000 0.37500000 0.62500000 1.0
Cr Cr4 1 0.12500000 0.62500000 0.12500000 1.0
Cr Cr5 1 0.37500000 0.62500000 0.37500000 1.0
Cr Cr6 1 0.12500000 0.87500000 0.37500000 1.0
Cr Cr7 1 0.37500000 0.87500000 0.12500000 1.0
Cr Cr8 1 0.62500000 0.12500000 0.12500000 1.0
Cr Cr9 1 0.87500000 0.12500000 0.37500000 1.0
Cr Cr10 1 0.62500000 0.37500000 0.37500000 1.0
Cr Cr11 1 0.87500000 0.37500000 0.12500000 1.0
Cr Cr12 1 0.62500000 0.62500000 0.62500000 1.0
Cr Cr13 1 0.87500000 0.62500000 0.87500000 1.0
Cr Cr14 1 0.62500000 0.87500000 0.87500000 1.0
Cr Cr15 1 0.87500000 0.87500000 0.62500000 1.0
Ag Ag16 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag17 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag18 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag19 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag20 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag21 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag22 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag23 1 0.00000000 0.00000000 0.00000000 1.0
Te Te24 1 0.11201233 0.38798767 0.11201233 1.0
Te Te25 1 0.36201233 0.36201233 0.86201233 1.0
Te Te26 1 0.38798767 0.11201233 0.11201233 1.0
Te Te27 1 0.11201233 0.11201233 0.38798767 1.0
Te Te28 1 0.36201233 0.63798767 0.13798767 1.0
Te Te29 1 0.13798767 0.13798767 0.86201233 1.0
Te Te30 1 0.13798767 0.86201233 0.13798767 1.0
Te Te31 1 0.38798767 0.38798767 0.38798767 1.0
Te Te32 1 0.11201233 0.88798767 0.61201233 1.0
Te Te33 1 0.36201233 0.86201233 0.36201233 1.0
Te Te34 1 0.38798767 0.61201233 0.61201233 1.0
Te Te35 1 0.11201233 0.61201233 0.88798767 1.0
Te Te36 1 0.36201233 0.13798767 0.63798767 1.0
Te Te37 1 0.13798767 0.63798767 0.36201233 1.0
Te Te38 1 0.13798767 0.36201233 0.63798767 1.0
Te Te39 1 0.38798767 0.88798767 0.88798767 1.0
Te Te40 1 0.61201233 0.38798767 0.61201233 1.0
Te Te41 1 0.86201233 0.36201233 0.36201233 1.0
Te Te42 1 0.88798767 0.11201233 0.61201233 1.0
Te Te43 1 0.61201233 0.11201233 0.88798767 1.0
Te Te44 1 0.86201233 0.63798767 0.63798767 1.0
Te Te45 1 0.63798767 0.13798767 0.36201233 1.0
Te Te46 1 0.63798767 0.86201233 0.63798767 1.0
Te Te47 1 0.88798767 0.38798767 0.88798767 1.0
Te Te48 1 0.61201233 0.88798767 0.11201233 1.0
Te Te49 1 0.86201233 0.86201233 0.86201233 1.0
Te Te50 1 0.88798767 0.61201233 0.11201233 1.0
Te Te51 1 0.61201233 0.61201233 0.38798767 1.0
Te Te52 1 0.86201233 0.13798767 0.13798767 1.0
Te Te53 1 0.63798767 0.63798767 0.86201233 1.0
Te Te54 1 0.63798767 0.36201233 0.13798767 1.0
Te Te55 1 0.88798767 0.88798767 0.38798767 1.0
|
[
[
4.703012956896801,
5.819681619202368,
12.218786084999998
],
[
8.230272674569402,
5.819681619202368,
10.182321737499999
],
[
7.0545194353452025,
2.4941492653724433,
12.218786084999998
],
[
8.2302726745694,
5.819681619202369,
14.255250432499999
],
[
2.351506478448401,
1.6627661769149629,
4.072928695000001
],
[
4.703012956896802,
3.3255323538299257,
8.14585739
],
[
1.0535948291752855,
0.744999060034395,
6.320985761133945
],
[
2.1071755493116973,
4.243299470710492,
8.145857389999998
],
[
2.351511181461358,
4.416060876491956,
4.072928695000001
],
[
1.0535948291752855,
0.744999060034395,
1.8248716288660554
],
[
4.703008253883846,
0.5722376542529306,
8.145857389999998
],
[
6.000924606169918,
4.2432994707104905,
10.393914456133944
],
[
6.000924606169916,
4.243299470710492,
5.897800323866054
],
[
4.947343886033505,
0.744999060034395,
4.072928695
]
] |
[
[
7.054519435345203,
0,
4.072928694999999
],
[
2.351506478448399,
6.651064707659849,
4.072928695
],
[
0,
0,
8.145857389999998
]
] |
[
24,
24,
24,
24,
47,
47,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.446677
| 0
| 0
| 227
| 227
|
[
"Ag",
"Cr",
"Te"
] |
mp-1209832
|
mp-1209832
|
Nd3Cu4(P2O)2
|
# generated using pymatgen
data_Nd3Cu4(P2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.56748487
_cell_length_b 13.56748487
_cell_length_c 13.56748501
_cell_angle_alpha 163.08576481
_cell_angle_beta 163.08576054
_cell_angle_gamma 24.00884492
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Cu4(P2O)2
_chemical_formula_sum 'Nd3 Cu4 P4 O2'
_cell_volume 211.34821498
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29521200 0.29521200 0.00000000 1
Nd Nd1 1 0.70478800 0.70478800 0.00000000 1
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.59405600 0.09405600 0.50000000 1
Cu Cu4 1 0.40594400 0.90594400 0.50000000 1
Cu Cu5 1 0.09405600 0.59405600 0.50000000 1
Cu Cu6 1 0.90594400 0.40594400 0.50000000 1
P P7 1 0.45802700 0.45802700 0.00000000 1
P P8 1 0.54197300 0.54197300 0.00000000 1
P P9 1 0.14072100 0.14072100 0.00000000 1
P P10 1 0.85927900 0.85927900 0.00000000 1
O O11 1 0.75000000 0.25000000 0.50000000 1
O O12 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Nd3Cu4(P2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99071750
_cell_length_b 3.99071750
_cell_length_c 26.54157001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Cu4(P2O)2
_chemical_formula_sum 'Nd6 Cu8 P8 O4'
_cell_volume 422.69642986
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20478800 1.0
Nd Nd1 1 0.00000000 0.00000000 0.29521200 1.0
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd3 1 0.00000000 0.00000000 0.70478800 1.0
Nd Nd4 1 0.50000000 0.50000000 0.79521200 1.0
Nd Nd5 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.40594400 1.0
Cu Cu7 1 0.50000000 0.00000000 0.09405600 1.0
Cu Cu8 1 0.50000000 0.00000000 0.40594400 1.0
Cu Cu9 1 0.00000000 0.50000000 0.09405600 1.0
Cu Cu10 1 0.50000000 0.00000000 0.90594400 1.0
Cu Cu11 1 0.00000000 0.50000000 0.59405600 1.0
Cu Cu12 1 0.00000000 0.50000000 0.90594400 1.0
Cu Cu13 1 0.50000000 0.00000000 0.59405600 1.0
P P14 1 0.50000000 0.50000000 0.04197300 1.0
P P15 1 0.00000000 0.00000000 0.45802700 1.0
P P16 1 0.50000000 0.50000000 0.35927900 1.0
P P17 1 0.00000000 0.00000000 0.14072100 1.0
P P18 1 0.00000000 0.00000000 0.54197300 1.0
P P19 1 0.50000000 0.50000000 0.95802700 1.0
P P20 1 0.00000000 0.00000000 0.85927900 1.0
P P21 1 0.50000000 0.50000000 0.64072100 1.0
O O22 1 0.00000000 0.50000000 0.25000000 1.0
O O23 1 0.50000000 0.00000000 0.25000000 1.0
O O24 1 0.50000000 0.00000000 0.75000000 1.0
O O25 1 0.00000000 0.50000000 0.75000000 1.0
|
[
[
1.139535245146508,
1.1650122558785811,
7.664042129979658
],
[
2.7205220870300573,
2.7813458050355453,
4.729620006170694
],
[
0,
0,
0
],
[
2.3367234428316777,
0.37117865377733933,
2.1483458890537674
],
[
1.5233338893448876,
3.575179407136788,
10.245316247096588
],
[
0.319428328127003,
2.3443576842344025,
2.1483460296423664
],
[
3.5406290040495616,
1.602000376679724,
10.245316106507989
],
[
1.7680104796848355,
1.8075385435663152,
11.89090627978603
],
[
2.0920468524917295,
2.1388195173478124,
0.5027558563643283
],
[
0.5431911278412185,
0.5553354526898969,
3.6532785678524844
],
[
3.316866204335347,
3.3910226082242305,
8.740383568297872
],
[
2.9386762234406203,
0.9865895152285319,
6.196830997780879
],
[
0.9213811087359451,
2.9597685456855953,
6.196831138369477
]
] |
[
[
3.947323780792957,
0,
-0.5869115075134211
],
[
-0.0872664486163921,
3.9463580609141276,
-0.5869112263362221
],
[
0,
0,
13.56748487
]
] |
[
60,
60,
60,
29,
29,
29,
29,
15,
15,
15,
15,
8,
8
] |
[
1,
1,
1
] | -1.463977
| 0
| 0
| 139
| 139
|
[
"Cu",
"Nd",
"O",
"P"
] |
mp-22238
|
mp-22238
|
TbSnPt
|
# generated using pymatgen
data_TbSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57884400
_cell_length_b 7.25056700
_cell_length_c 8.07082000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSnPt
_chemical_formula_sum 'Tb4 Sn4 Pt4'
_cell_volume 267.94489006
_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
Tb Tb0 1 0.75000000 0.48939900 0.80320200 1
Tb Tb1 1 0.25000000 0.01060100 0.30320200 1
Tb Tb2 1 0.75000000 0.98939900 0.69679800 1
Tb Tb3 1 0.25000000 0.51060100 0.19679800 1
Sn Sn4 1 0.25000000 0.67961900 0.58449500 1
Sn Sn5 1 0.25000000 0.17961900 0.91550500 1
Sn Sn6 1 0.75000000 0.32038100 0.41550500 1
Sn Sn7 1 0.75000000 0.82038100 0.08449500 1
Pt Pt8 1 0.25000000 0.78388000 0.90952300 1
Pt Pt9 1 0.25000000 0.28388000 0.59047700 1
Pt Pt10 1 0.75000000 0.71612000 0.40952300 1
Pt Pt11 1 0.75000000 0.21612000 0.09047700 1
|
# generated using pymatgen
data_TbSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57884400
_cell_length_b 7.25056700
_cell_length_c 8.07082000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSnPt
_chemical_formula_sum 'Tb4 Sn4 Pt4'
_cell_volume 267.94489006
_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
Tb Tb0 1 0.75000000 0.48939900 0.19679800 1.0
Tb Tb1 1 0.25000000 0.01060100 0.69679800 1.0
Tb Tb2 1 0.75000000 0.98939900 0.30320200 1.0
Tb Tb3 1 0.25000000 0.51060100 0.80320200 1.0
Sn Sn4 1 0.25000000 0.67961900 0.41550500 1.0
Sn Sn5 1 0.25000000 0.17961900 0.08449500 1.0
Sn Sn6 1 0.75000000 0.32038100 0.58449500 1.0
Sn Sn7 1 0.75000000 0.82038100 0.91550500 1.0
Pt Pt8 1 0.25000000 0.78388000 0.09047700 1.0
Pt Pt9 1 0.25000000 0.28388000 0.40952300 1.0
Pt Pt10 1 0.75000000 0.71612000 0.59047700 1.0
Pt Pt11 1 0.75000000 0.21612000 0.90952300 1.0
|
[
[
3.434133,
3.5484202392329998,
6.48249876564
],
[
1.144711,
0.076863260767,
2.44708876564
],
[
3.4341329999999997,
7.173703739233001,
5.62373123436
],
[
1.1447109999999998,
3.702146760767,
1.5883212343600002
],
[
1.1447109999999998,
4.927623093973,
4.7173539359
],
[
1.144711,
1.302339593973,
7.3888760641
],
[
3.434133,
2.322943906027,
3.3534660641
],
[
3.4341329999999997,
5.948227406027001,
0.6819439359000006
],
[
1.1447109999999996,
5.68357445996,
7.34059641886
],
[
1.1447109999999998,
2.0582909599600003,
4.76563358114
],
[
3.4341329999999997,
5.19227604004,
3.3051864188600004
],
[
3.434133,
1.56699254004,
0.7302235811400003
]
] |
[
[
4.578844,
0,
2.8037333241975317e-16
],
[
-4.439691834276714e-16,
7.250567,
4.439691834276714e-16
],
[
0,
0,
8.07082
]
] |
[
65,
65,
65,
65,
50,
50,
50,
50,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.062619
| 0
| 0.026532
| 62
| 62
|
[
"Pt",
"Sn",
"Tb"
] |
mp-1028452
|
mp-1028452
|
Te3W2Se
|
# generated using pymatgen
data_Te3W2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49748984
_cell_length_b 3.49748984
_cell_length_c 39.69917000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999690
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3W2Se
_chemical_formula_sum 'Te6 W4 Se2'
_cell_volume 420.55712427
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.32819800 1
Te Te1 1 0.00000000 0.00000000 0.70395300 1
Te Te2 1 0.33333300 0.66666700 0.42325900 1
Te Te3 1 0.33333300 0.66666700 0.51607600 1
Te Te4 1 0.00000000 0.00000000 0.23537700 1
Te Te5 1 0.00000000 0.00000000 0.61111500 1
W W6 1 0.00000000 0.00000000 0.09391300 1
W W7 1 0.00000000 0.00000000 0.46966100 1
W W8 1 0.33333300 0.66666700 0.28177600 1
W W9 1 0.33333300 0.66666700 0.65755000 1
Se Se10 1 0.33333300 0.66666700 0.05304800 1
Se Se11 1 0.33333300 0.66666700 0.13482300 1
|
# generated using pymatgen
data_Te3W2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49748984
_cell_length_b 3.49748984
_cell_length_c 39.69917000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3W2Se
_chemical_formula_sum 'Te6 W4 Se2'
_cell_volume 420.55711210
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.32819800 1.0
Te Te1 1 0.00000000 0.00000000 0.70395300 1.0
Te Te2 1 0.33333333 0.66666667 0.42325900 1.0
Te Te3 1 0.33333333 0.66666667 0.51607600 1.0
Te Te4 1 0.00000000 0.00000000 0.23537700 1.0
Te Te5 1 0.00000000 0.00000000 0.61111500 1.0
W W6 1 0.00000000 0.00000000 0.09391300 1.0
W W7 1 0.00000000 0.00000000 0.46966100 1.0
W W8 1 0.33333333 0.66666667 0.28177600 1.0
W W9 1 0.33333333 0.66666667 0.65755000 1.0
Se Se10 1 0.33333333 0.66666667 0.05304800 1.0
Se Se11 1 0.33333333 0.66666667 0.13482300 1.0
|
[
[
0,
0,
26.66998180434
],
[
0,
0,
11.752820180989998
],
[
1.7487450019400377,
1.0096383345366227,
22.896139004970003
],
[
1.7487450019400377,
1.0096383345366227,
19.211381143080004
],
[
0,
0,
30.354898462910004
],
[
0,
0,
15.438411725450003
],
[
0,
0,
35.97090184779
],
[
0,
0,
21.05401811863
],
[
1.7487450019400377,
1.0096383345366227,
28.51289667408
],
[
1.7487450019400377,
1.0096383345366227,
13.594980766500003
],
[
1.7487450019400377,
1.0096383345366227,
37.593208429840004
],
[
1.7487450019400377,
1.0096383345366227,
34.34680880309
]
] |
[
[
3.4974900038800736,
0,
9.90758283055877e-16
],
[
-1.7487450019400357,
3.028915003609869,
2.1415948688031942e-16
],
[
0,
0,
39.69917
]
] |
[
52,
52,
52,
52,
52,
52,
74,
74,
74,
74,
34,
34
] |
[
1,
1,
1
] | -0.466472
| 1.2781
| 0.041984
| 156
| 156
|
[
"Se",
"Te",
"W"
] |
mp-866015
|
mp-866015
|
CaPrZn2
|
# generated using pymatgen
data_CaPrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22442027
_cell_length_b 5.22442027
_cell_length_c 5.22442027
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPrZn2
_chemical_formula_sum 'Ca1 Pr1 Zn2'
_cell_volume 100.83221773
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CaPrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38844600
_cell_length_b 7.38844600
_cell_length_c 7.38844600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPrZn2
_chemical_formula_sum 'Ca4 Pr4 Zn8'
_cell_volume 403.32887115
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr4 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr5 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr6 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr7 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.016320449244237,
2.1328606438922537,
5.224420270000001
],
[
0,
0,
0
],
[
4.524480673866355,
3.1992909658383804,
7.836630405000001
],
[
1.5081602246221186,
1.0664303219461273,
2.612210135000001
]
] |
[
[
4.524480673866356,
0,
2.6122101350000007
],
[
1.508160224622118,
4.265721287784507,
2.6122101350000007
],
[
0,
0,
5.22442027
]
] |
[
20,
59,
30,
30
] |
[
1,
1,
1
] | -0.307496
| 0
| 0
| 225
| 225
|
[
"Ca",
"Pr",
"Zn"
] |
mvc-4246
|
mvc-4246
|
TaReO6
|
# generated using pymatgen
data_TaReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50785200
_cell_length_b 5.29283100
_cell_length_c 5.42421643
_cell_angle_alpha 89.92675642
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaReO6
_chemical_formula_sum 'Ta2 Re2 O12'
_cell_volume 215.54620718
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.50000000 1
Ta Ta1 1 0.50000000 0.00000000 0.50000000 1
Re Re2 1 0.00000000 0.50000000 0.00000000 1
Re Re3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.45734800 0.22295300 0.20523100 1
O O5 1 0.53884400 0.70395900 0.27573700 1
O O6 1 0.54265200 0.77704700 0.79476900 1
O O7 1 0.03884400 0.29604100 0.72426300 1
O O8 1 0.25000000 0.91328800 0.51622600 1
O O9 1 0.46115600 0.29604100 0.72426300 1
O O10 1 0.96115600 0.70395900 0.27573700 1
O O11 1 0.04265200 0.22295300 0.20523100 1
O O12 1 0.75000000 0.41982600 0.99215700 1
O O13 1 0.95734800 0.77704700 0.79476900 1
O O14 1 0.25000000 0.58017400 0.00784300 1
O O15 1 0.75000000 0.08671200 0.48377400 1
|
# generated using pymatgen
data_TaReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29283100
_cell_length_b 7.50785200
_cell_length_c 5.42421643
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.07324358
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaReO6
_chemical_formula_sum 'Ta2 Re2 O12'
_cell_volume 215.54620710
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta1 1 0.00000000 0.50000000 0.50000000 1.0
Re Re2 1 0.50000000 0.00000000 0.00000000 1.0
Re Re3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.77704700 0.54265200 0.20523100 1.0
O O5 1 0.29604100 0.46115600 0.27573700 1.0
O O6 1 0.22295300 0.45734800 0.79476900 1.0
O O7 1 0.70395900 0.96115600 0.72426300 1.0
O O8 1 0.08671200 0.75000000 0.51622600 1.0
O O9 1 0.70395900 0.53884400 0.72426300 1.0
O O10 1 0.29604100 0.03884400 0.27573700 1.0
O O11 1 0.77704700 0.95734800 0.20523100 1.0
O O12 1 0.58017400 0.25000000 0.99215700 1.0
O O13 1 0.22295300 0.04265200 0.79476900 1.0
O O14 1 0.41982600 0.75000000 0.00784300 1.0
O O15 1 0.91328800 0.25000000 0.48377400 1.0
|
[
[
0.0034669998837505273,
2.7121059989945624,
1.660687322220496e-16
],
[
0.0034669998837505273,
2.7121059989945624,
3.753926
],
[
2.6533494997675007,
5.424211997989125,
4.941836780085463e-16
],
[
2.6464155,
4.596570618320856e-19,
3.753926
],
[
1.1814756216492839,
1.113216452559306,
3.4337010964959997
],
[
3.7278479782228904,
1.4956559436895274,
4.045561003087999
],
[
4.1182893781182175,
4.310995545429819,
4.074150903504001
],
[
1.5719170215446092,
3.9285560542995976,
0.2916350030880002
],
[
4.837458549291977,
2.8001192628739338,
1.8769630000000004
],
[
1.5719170215446092,
3.9285560542995976,
3.4622909969120004
],
[
3.7278479782228904,
1.4956559436895274,
7.216216996912
],
[
1.1814756216492839,
1.113216452559306,
0.3202249035040001
],
[
2.228947683813324,
5.381669903288896,
5.630889000000001
],
[
4.1182893781182175,
4.310995545429819,
7.1876270964960005
],
[
3.070817315954176,
0.042542094700228704,
1.8769630000000002
],
[
0.46230645047552305,
2.624092735115191,
5.630889
]
] |
[
[
5.292831,
0,
3.240924271288942e-16
],
[
0.006933999767501055,
5.424211997989125,
3.321374644440992e-16
],
[
0,
0,
7.507852
]
] |
[
73,
73,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.56275
| 0.8715
| 0.036562
| 11
| 11
|
[
"O",
"Re",
"Ta"
] |
mp-5177
|
mp-5177
|
LuSnAu
|
# generated using pymatgen
data_LuSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70669083
_cell_length_b 4.70669083
_cell_length_c 4.70669083
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSnAu
_chemical_formula_sum 'Lu1 Sn1 Au1'
_cell_volume 73.72792577
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_LuSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65626601
_cell_length_b 6.65626601
_cell_length_c 6.65626601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSnAu
_chemical_formula_sum 'Lu4 Sn4 Au4'
_cell_volume 294.91170385
_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 0.00000000 0.50000000 1.0
Lu Lu1 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu2 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu3 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.75000000 0.75000000 1.0
Au Au10 1 0.25000000 0.25000000 0.75000000 1.0
Au Au11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.717409217692844,
1.9214984850894394,
4.706690830000001
],
[
0,
0,
0
],
[
4.076113826539265,
2.8822477276341605,
7.060036245
]
] |
[
[
4.076113826539265,
0,
2.3533454149999997
],
[
1.358704608846421,
3.8429969701788815,
2.3533454149999997
],
[
0,
0,
4.70669083
]
] |
[
71,
50,
79
] |
[
1,
1,
1
] | -0.815742
| 0
| 0
| 216
| 216
|
[
"Au",
"Lu",
"Sn"
] |
mp-1103012
|
mp-1103012
|
Ta4CoP
|
# generated using pymatgen
data_Ta4CoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13331400
_cell_length_b 6.13331400
_cell_length_c 5.01108500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4CoP
_chemical_formula_sum 'Ta8 Co2 P2'
_cell_volume 188.50469355
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66728600 0.15912600 0.50000000 1
Ta Ta1 1 0.33271400 0.84087400 0.50000000 1
Ta Ta2 1 0.84087400 0.66728600 0.50000000 1
Ta Ta3 1 0.15912600 0.33271400 0.50000000 1
Ta Ta4 1 0.33271400 0.15912600 0.00000000 1
Ta Ta5 1 0.66728600 0.84087400 0.00000000 1
Ta Ta6 1 0.15912600 0.66728600 0.00000000 1
Ta Ta7 1 0.84087400 0.33271400 0.00000000 1
Co Co8 1 0.00000000 0.00000000 0.25000000 1
Co Co9 1 0.00000000 0.00000000 0.75000000 1
P P10 1 0.50000000 0.50000000 0.25000000 1
P P11 1 0.50000000 0.50000000 0.75000000 1
|
# generated using pymatgen
data_Ta4CoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13331400
_cell_length_b 6.13331400
_cell_length_c 5.01108500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4CoP
_chemical_formula_sum 'Ta8 Co2 P2'
_cell_volume 188.50469355
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15912600 0.66728600 0.50000000 1.0
Ta Ta1 1 0.84087400 0.33271400 0.50000000 1.0
Ta Ta2 1 0.66728600 0.84087400 0.50000000 1.0
Ta Ta3 1 0.33271400 0.15912600 0.50000000 1.0
Ta Ta4 1 0.15912600 0.33271400 0.00000000 1.0
Ta Ta5 1 0.84087400 0.66728600 0.00000000 1.0
Ta Ta6 1 0.66728600 0.15912600 0.00000000 1.0
Ta Ta7 1 0.33271400 0.84087400 0.00000000 1.0
Co Co8 1 0.00000000 0.00000000 0.25000000 1.0
Co Co9 1 0.00000000 0.00000000 0.75000000 1.0
P P10 1 0.50000000 0.50000000 0.25000000 1.0
P P11 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
2.5055424999999993,
4.092674565804001,
0.9759697235640004
],
[
2.5055425,
2.040639434196,
5.1573442764360005
],
[
2.5055424999999993,
5.1573442764360005,
4.092674565804001
],
[
2.5055425,
0.9759697235640001,
2.0406394341960006
],
[
5.011085,
2.040639434196,
0.9759697235640005
],
[
-2.5060404034818263e-16,
4.092674565804001,
5.1573442764360005
],
[
5.011085,
0.975969723564,
4.092674565804001
],
[
5.011085,
5.1573442764360005,
2.040639434196001
],
[
1.25277125,
0,
7.671011506881643e-17
],
[
3.7583137499999997,
0,
2.301303452064493e-16
],
[
1.2527712499999997,
3.066657,
3.0666570000000006
],
[
3.7583137499999997,
3.066657,
3.0666570000000006
]
] |
[
[
5.011085,
0,
3.068404602752657e-16
],
[
-3.755571679132825e-16,
6.133314,
3.755571679132825e-16
],
[
0,
0,
6.133314
]
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
27,
27,
15,
15
] |
[
1,
1,
1
] | -0.461641
| 0
| 0.033677
| 124
| 124
|
[
"Co",
"P",
"Ta"
] |
mp-867745
|
mp-867745
|
Ge2N2O
|
# generated using pymatgen
data_Ge2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91044303
_cell_length_b 8.91044303
_cell_length_c 5.10995800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.00486038
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2N2O
_chemical_formula_sum 'Ge4 N4 O2'
_cell_volume 138.72871952
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05740100 0.94259900 0.62799300 1
Ge Ge1 1 0.28225200 0.71774800 0.11714000 1
Ge Ge2 1 0.71774800 0.28225200 0.61714000 1
Ge Ge3 1 0.94259900 0.05740100 0.12799300 1
N N4 1 0.38732900 0.61267100 0.06545800 1
N N5 1 0.25751400 0.74248600 0.47366100 1
N N6 1 0.74248600 0.25751400 0.97366100 1
N N7 1 0.61267100 0.38732900 0.56545800 1
O O8 1 0.03113900 0.96886100 0.96574900 1
O O9 1 0.96886100 0.03113900 0.46574900 1
|
# generated using pymatgen
data_Ge2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09382000
_cell_length_b 17.55027800
_cell_length_c 5.10995800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2N2O
_chemical_formula_sum 'Ge8 N8 O4'
_cell_volume 277.45743896
_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 0.00000000 0.94259900 0.62799300 1.0
Ge Ge1 1 0.00000000 0.71774800 0.11714000 1.0
Ge Ge2 1 0.50000000 0.78225200 0.61714000 1.0
Ge Ge3 1 0.50000000 0.55740100 0.12799300 1.0
Ge Ge4 1 0.50000000 0.44259900 0.62799300 1.0
Ge Ge5 1 0.50000000 0.21774800 0.11714000 1.0
Ge Ge6 1 0.00000000 0.28225200 0.61714000 1.0
Ge Ge7 1 0.00000000 0.05740100 0.12799300 1.0
N N8 1 0.00000000 0.61267100 0.06545800 1.0
N N9 1 0.00000000 0.74248600 0.47366100 1.0
N N10 1 0.50000000 0.75751400 0.97366100 1.0
N N11 1 0.50000000 0.88732900 0.56545800 1.0
N N12 1 0.50000000 0.11267100 0.06545800 1.0
N N13 1 0.50000000 0.24248600 0.47366100 1.0
N N14 1 0.00000000 0.25751400 0.97366100 1.0
N N15 1 0.00000000 0.38732900 0.56545800 1.0
O O16 1 0.00000000 0.96886100 0.96574900 1.0
O O17 1 0.50000000 0.53113900 0.46574900 1.0
O O18 1 0.50000000 0.46886100 0.96574900 1.0
O O19 1 0.00000000 0.03113900 0.46574900 1.0
|
[
[
0.1748917033735559,
3.2090178542939998,
0.9921062033001671
],
[
0.8599768829914543,
0.59858048012,
4.8783812145063425
],
[
2.1868638231557274,
3.1535594801199998,
3.494954841226771
],
[
2.871949002773625,
0.654038854294,
7.381229852432944
],
[
1.1801297638712809,
0.334487630764,
6.69450886949792
],
[
0.7846041376027859,
2.420387816238,
4.450815087483477
],
[
2.2622365685443966,
4.975366816238,
3.922520968249636
],
[
1.8667109422758996,
2.889466630764,
1.6788271862351916
],
[
0.09487557274871918,
4.934936828542,
0.5381995969506441
],
[
2.9519651333984633,
2.379957828542,
7.835136458782468
]
] |
[
[
3.0468407061471794,
0,
-0.5371069742668876
],
[
1.9563825251631356e-15,
5.109958,
3.1289468542387053e-16
],
[
0,
0,
8.91044303
]
] |
[
32,
32,
32,
32,
7,
7,
7,
7,
8,
8
] |
[
1,
1,
1
] | -0.772234
| 2.5262
| 0.046406
| 36
| 36
|
[
"Ge",
"N",
"O"
] |
mp-17625
|
mp-17625
|
Na2Cu4S3
|
# generated using pymatgen
data_Na2Cu4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25062259
_cell_length_b 8.25062259
_cell_length_c 10.27452554
_cell_angle_alpha 72.42683713
_cell_angle_beta 72.42683713
_cell_angle_gamma 26.77713524
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Cu4S3
_chemical_formula_sum 'Na4 Cu8 S6'
_cell_volume 299.54173822
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16807600 0.16807600 0.15833400 1
Na Na1 1 0.83192400 0.83192400 0.84166600 1
Na Na2 1 0.31271900 0.31271900 0.34305500 1
Na Na3 1 0.68728100 0.68728100 0.65694500 1
Cu Cu4 1 0.48308800 0.48308800 0.88257200 1
Cu Cu5 1 0.51691200 0.51691200 0.11742800 1
Cu Cu6 1 0.90907300 0.90907300 0.50783500 1
Cu Cu7 1 0.91243600 0.91243600 0.08788700 1
Cu Cu8 1 0.08756400 0.08756400 0.91211300 1
Cu Cu9 1 0.52555000 0.52555000 0.36667300 1
Cu Cu10 1 0.47445000 0.47445000 0.63332700 1
Cu Cu11 1 0.09092700 0.09092700 0.49216500 1
S S12 1 0.34987500 0.34987500 0.04575800 1
S S13 1 0.97197300 0.97197300 0.27180100 1
S S14 1 0.02802700 0.02802700 0.72819900 1
S S15 1 0.33524800 0.33524800 0.61394700 1
S S16 1 0.66475200 0.66475200 0.38605300 1
S S17 1 0.65012500 0.65012500 0.95424200 1
|
# generated using pymatgen
data_Na2Cu4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.05277599
_cell_length_b 3.82092600
_cell_length_c 10.27452554
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.08082299
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Cu4S3
_chemical_formula_sum 'Na8 Cu16 S12'
_cell_volume 599.08347584
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66807600 0.50000000 0.84166600 1.0
Na Na1 1 0.83192400 0.00000000 0.15833400 1.0
Na Na2 1 0.81271900 0.50000000 0.65694500 1.0
Na Na3 1 0.68728100 0.00000000 0.34305500 1.0
Na Na4 1 0.16807600 0.00000000 0.84166600 1.0
Na Na5 1 0.33192400 0.50000000 0.15833400 1.0
Na Na6 1 0.31271900 0.00000000 0.65694500 1.0
Na Na7 1 0.18728100 0.50000000 0.34305500 1.0
Cu Cu8 1 0.98308800 0.50000000 0.11742800 1.0
Cu Cu9 1 0.51691200 0.00000000 0.88257200 1.0
Cu Cu10 1 0.90907300 0.00000000 0.49216500 1.0
Cu Cu11 1 0.91243600 0.00000000 0.91211300 1.0
Cu Cu12 1 0.58756400 0.50000000 0.08788700 1.0
Cu Cu13 1 0.52555000 0.00000000 0.63332700 1.0
Cu Cu14 1 0.97445000 0.50000000 0.36667300 1.0
Cu Cu15 1 0.59092700 0.50000000 0.50783500 1.0
Cu Cu16 1 0.48308800 0.00000000 0.11742800 1.0
Cu Cu17 1 0.01691200 0.50000000 0.88257200 1.0
Cu Cu18 1 0.40907300 0.50000000 0.49216500 1.0
Cu Cu19 1 0.41243600 0.50000000 0.91211300 1.0
Cu Cu20 1 0.08756400 0.00000000 0.08788700 1.0
Cu Cu21 1 0.02555000 0.50000000 0.63332700 1.0
Cu Cu22 1 0.47445000 0.00000000 0.36667300 1.0
Cu Cu23 1 0.09092700 0.00000000 0.50783500 1.0
S S24 1 0.84987500 0.50000000 0.95424200 1.0
S S25 1 0.97197300 0.00000000 0.72819900 1.0
S S26 1 0.52802700 0.50000000 0.27180100 1.0
S S27 1 0.83524800 0.50000000 0.38605300 1.0
S S28 1 0.66475200 0.00000000 0.61394700 1.0
S S29 1 0.65012500 0.00000000 0.04575800 1.0
S S30 1 0.34987500 0.00000000 0.95424200 1.0
S S31 1 0.47197300 0.50000000 0.72819900 1.0
S S32 1 0.02802700 0.00000000 0.27180100 1.0
S S33 1 0.33524800 0.00000000 0.38605300 1.0
S S34 1 0.16475200 0.50000000 0.61394700 1.0
S S35 1 0.15012500 0.50000000 0.04575800 1.0
|
[
[
1.91046299914963,
5.065188285271073,
-0.026875759689172156
],
[
7.996842020841671e-16,
2.564853961253844,
7.810345385474576
],
[
1.9104629991496305,
2.8579238839428647,
2.591672473784652
],
[
5.708767804884754e-17,
4.7721183625820505,
5.19179715200075
],
[
1.9104629991496302,
0.2580785489464585,
8.983751079646485
],
[
3.9579679661640363e-16,
7.371963697578457,
-1.2002814538610835
],
[
1.2885416259298216e-15,
1.3875537026995401,
4.764755195382318
],
[
1.6993862928849638e-17,
1.3362340385494151,
0.46674358598940535
],
[
1.9104629991496298,
6.293808207975501,
7.316726039795996
],
[
4.3812597716328125e-16,
7.240147087727494,
1.4036281463301878
],
[
1.9104629991496302,
0.3898951587974235,
6.379841479455213
],
[
1.91046299914963,
6.242488543825375,
3.018714430403084
],
[
1.9104629991496302,
2.2909201845191065,
-0.2777977985836134
],
[
1.2794744972792125e-15,
0.427694388086708,
2.652992668082155
],
[
1.9104629991496302,
7.202347858438208,
5.130476957703248
],
[
1.91046299914963,
2.5141294403989454,
5.487201243749013
],
[
3.972170115795436e-16,
5.11591280612597,
2.2962683820363896
],
[
4.970387853210483e-16,
5.339122062005811,
8.061267424369014
]
] |
[
[
3.82092599829926,
0,
2.339642396798047e-16
],
[
-1.91046299914963,
7.6300422465249165,
-2.491055914214598
],
[
0,
0,
10.27452554
]
] |
[
11,
11,
11,
11,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.666598
| 0.0001
| 0.017892
| 12
| 12
|
[
"Cu",
"Na",
"S"
] |
mp-37521
|
mp-37521
|
Nd2USe4
|
# generated using pymatgen
data_Nd2USe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69828792
_cell_length_b 7.69828792
_cell_length_c 7.69828792
_cell_angle_alpha 109.23708914
_cell_angle_beta 109.23708914
_cell_angle_gamma 109.94050530
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2USe4
_chemical_formula_sum 'Nd4 U2 Se8'
_cell_volume 351.18720683
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50212500 0.87500000 0.12712500 1
Nd Nd1 1 0.12500000 0.25212500 0.62712500 1
Nd Nd2 1 0.74787500 0.37500000 0.87287500 1
Nd Nd3 1 0.62500000 0.49787500 0.37287500 1
U U4 1 0.25000000 0.75000000 0.50000000 1
U U5 1 0.00000000 0.00000000 0.00000000 1
Se Se6 1 0.02947100 0.63071100 0.75163200 1
Se Se7 1 0.52783800 0.62907900 0.74836800 1
Se Se8 1 0.88071100 0.77947100 0.25163200 1
Se Se9 1 0.72216200 0.97052900 0.60124100 1
Se Se10 1 0.37092100 0.11928900 0.89875900 1
Se Se11 1 0.87907900 0.27783800 0.24836800 1
Se Se12 1 0.36928900 0.12092100 0.39875900 1
Se Se13 1 0.22052900 0.47216200 0.10124100 1
|
# generated using pymatgen
data_Nd2USe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91488400
_cell_length_b 8.91488400
_cell_length_c 8.83766000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2USe4
_chemical_formula_sum 'Nd8 U4 Se16'
_cell_volume 702.37441302
_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 0.37712500 0.25000000 0.87500000 1.0
Nd Nd1 1 0.75000000 0.37712500 0.12500000 1.0
Nd Nd2 1 0.12287500 0.25000000 0.37500000 1.0
Nd Nd3 1 0.75000000 0.12287500 0.62500000 1.0
Nd Nd4 1 0.87712500 0.75000000 0.37500000 1.0
Nd Nd5 1 0.25000000 0.87712500 0.62500000 1.0
Nd Nd6 1 0.62287500 0.75000000 0.87500000 1.0
Nd Nd7 1 0.25000000 0.62287500 0.12500000 1.0
U U8 1 0.50000000 0.50000000 0.50000000 1.0
U U9 1 0.50000000 0.00000000 0.25000000 1.0
U U10 1 0.00000000 0.00000000 0.00000000 1.0
U U11 1 0.00000000 0.50000000 0.75000000 1.0
Se Se12 1 0.57519600 0.67643600 0.20427500 1.0
Se Se13 1 0.82356400 0.42480400 0.45427500 1.0
Se Se14 1 0.67643600 0.07519600 0.95427500 1.0
Se Se15 1 0.67643600 0.42480400 0.79572500 1.0
Se Se16 1 0.07519600 0.32356400 0.04572500 1.0
Se Se17 1 0.92480400 0.82356400 0.70427500 1.0
Se Se18 1 0.82356400 0.07519600 0.29572500 1.0
Se Se19 1 0.42480400 0.17643600 0.54572500 1.0
Se Se20 1 0.07519600 0.17643600 0.70427500 1.0
Se Se21 1 0.32356400 0.92480400 0.95427500 1.0
Se Se22 1 0.17643600 0.57519600 0.45427500 1.0
Se Se23 1 0.17643600 0.92480400 0.29572500 1.0
Se Se24 1 0.57519600 0.82356400 0.54572500 1.0
Se Se25 1 0.42480400 0.32356400 0.20427500 1.0
Se Se26 1 0.32356400 0.57519600 0.79572500 1.0
Se Se27 1 0.92480400 0.67643600 0.04572500 1.0
|
[
[
3.6501434847807417,
4.6938833535414695,
-1.2906291619900212
],
[
0.4585929260787021,
3.922683731858156,
1.2461087931199841
],
[
-0.8849565505477377,
3.1514841101748425,
5.095252753145375
],
[
4.1078955681100275,
0.7845367463716312,
0.022099070529586675
],
[
2.733569637083296,
1.5690734927432621,
3.8491439599483392
],
[
0,
0,
0
],
[
-1.3617246349593466,
5.517358227709018,
-0.7990635278155049
],
[
-1.3438798923684683,
5.527601139469645,
3.050072733896238
],
[
3.53787410193951,
3.312872733344443,
1.55884058616328
],
[
1.5679580976279224,
2.317760047952695,
-1.050083492594008
],
[
-0.05861784754669453,
1.3841111094186866,
2.799057841980267
],
[
5.357024007089236,
0.18496238332457593,
2.871571444113624
],
[
1.7684215612670435,
4.532501006665839,
4.050417354845197
],
[
5.196295463794264,
2.3280092360072944,
-2.335150030979246
]
] |
[
[
7.268440834122318,
0,
-2.536415727609105
],
[
-3.602603119911451,
6.276293970973049,
-2.6254564649884333
],
[
0,
0,
7.69828792
]
] |
[
60,
60,
60,
60,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.849413
| 0
| 0.046267
| 122
| 122
|
[
"Nd",
"Se",
"U"
] |
mp-38102
|
mp-38102
|
Na3CeF7
|
# generated using pymatgen
data_Na3CeF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60284389
_cell_length_b 5.60284389
_cell_length_c 6.59856641
_cell_angle_alpha 65.61367060
_cell_angle_beta 65.61367060
_cell_angle_gamma 88.79949981
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3CeF7
_chemical_formula_sum 'Na3 Ce1 F7'
_cell_volume 169.01417910
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22295300 0.76217000 0.51374200 1
Na Na1 1 0.50152300 0.50152300 0.96651700 1
Na Na2 1 0.76217000 0.22295300 0.51374200 1
Ce Ce3 1 0.04161100 0.04161100 0.97632600 1
F F4 1 0.83393100 0.83393100 0.85389300 1
F F5 1 0.36743200 0.89355700 0.74894700 1
F F6 1 0.06527600 0.65378200 0.24384600 1
F F7 1 0.89355700 0.36743200 0.74894700 1
F F8 1 0.38798500 0.38798500 0.70905400 1
F F9 1 0.65378200 0.06527600 0.24384600 1
F F10 1 0.14478100 0.14478100 0.23114100 1
|
# generated using pymatgen
data_Na3CeF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00619200
_cell_length_b 7.84017400
_cell_length_c 6.59856641
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.30215009
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3CeF7
_chemical_formula_sum 'Na6 Ce2 F14'
_cell_volume 338.02835775
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99256150 0.76960850 0.48625800 1.0
Na Na1 1 0.00152300 0.50000000 0.03348300 1.0
Na Na2 1 0.99256150 0.23039150 0.48625800 1.0
Na Na3 1 0.49256150 0.26960850 0.48625800 1.0
Na Na4 1 0.50152300 0.00000000 0.03348300 1.0
Na Na5 1 0.49256150 0.73039150 0.48625800 1.0
Ce Ce6 1 0.54161100 0.50000000 0.02367400 1.0
Ce Ce7 1 0.04161100 0.00000000 0.02367400 1.0
F F8 1 0.33393100 0.50000000 0.14610700 1.0
F F9 1 0.13049450 0.76306250 0.25105300 1.0
F F10 1 0.85952900 0.79425300 0.75615400 1.0
F F11 1 0.13049450 0.23693750 0.25105300 1.0
F F12 1 0.88798500 0.50000000 0.29094600 1.0
F F13 1 0.85952900 0.20574700 0.75615400 1.0
F F14 1 0.64478100 0.50000000 0.76885900 1.0
F F15 1 0.83393100 0.00000000 0.14610700 1.0
F F16 1 0.63049450 0.26306250 0.25105300 1.0
F F17 1 0.35952900 0.29425300 0.75615400 1.0
F F18 1 0.63049450 0.73693750 0.25105300 1.0
F F19 1 0.38798500 0.00000000 0.29094600 1.0
F F20 1 0.35952900 0.70574700 0.75615400 1.0
F F21 1 0.14478100 0.00000000 0.76885900 1.0
|
[
[
0.43665708703671025,
3.8256245143852263,
5.668887256626302
],
[
2.0979420474240076,
2.5173369239513783,
8.698015194144524
],
[
3.6842525493797256,
1.1190868997149315,
5.668887256626302
],
[
0.17406473189736135,
0.2088616209875535,
6.634872908641291
],
[
3.488451994325982,
4.185820587146943,
9.492805120980368
],
[
1.0530756866007147,
4.485106425338861,
7.8590755127340115
],
[
-0.2682656467624139,
3.2815834344881085,
3.2724611995336375
],
[
4.221820667981531,
1.8442825964936855,
7.8590755127340115
],
[
1.6229964433730926,
1.947446012325009,
6.473824010044042
],
[
3.27618754214231,
0.3276453623220673,
3.2724611995336375
],
[
0.6056395171668999,
0.7267115509888967,
2.1950552162091297
]
] |
[
[
5.102970486368479,
0,
2.313342143082724
],
[
-0.9198282427943913,
5.019384801796484,
2.313342143082724
],
[
0,
0,
6.59856641
]
] |
[
11,
11,
11,
58,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.502984
| 2.8326
| 0
| 8
| 8
|
[
"Ce",
"F",
"Na"
] |
mp-1208995
|
mp-1208995
|
ScTl3F6
|
# generated using pymatgen
data_ScTl3F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54360000
_cell_length_b 6.54360000
_cell_length_c 9.45204900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTl3F6
_chemical_formula_sum 'Sc2 Tl6 F12'
_cell_volume 404.72445959
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1
Tl Tl2 1 0.00000000 0.50000000 0.25000000 1
Tl Tl3 1 0.00000000 0.50000000 0.75000000 1
Tl Tl4 1 0.50000000 0.00000000 0.25000000 1
Tl Tl5 1 0.50000000 0.00000000 0.75000000 1
Tl Tl6 1 0.00000000 0.00000000 0.50000000 1
Tl Tl7 1 0.50000000 0.50000000 0.00000000 1
F F8 1 0.14167900 0.27810000 0.00000000 1
F F9 1 0.85832100 0.72190000 0.00000000 1
F F10 1 0.72190000 0.14167900 0.00000000 1
F F11 1 0.35832100 0.77810000 0.50000000 1
F F12 1 0.27810000 0.85832100 0.00000000 1
F F13 1 0.64167900 0.22190000 0.50000000 1
F F14 1 0.77810000 0.64167900 0.50000000 1
F F15 1 0.22190000 0.35832100 0.50000000 1
F F16 1 0.00000000 0.00000000 0.21596400 1
F F17 1 0.00000000 0.00000000 0.78403600 1
F F18 1 0.50000000 0.50000000 0.28403600 1
F F19 1 0.50000000 0.50000000 0.71596400 1
|
# generated using pymatgen
data_ScTl3F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54360000
_cell_length_b 6.54360000
_cell_length_c 9.45204900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTl3F6
_chemical_formula_sum 'Sc2 Tl6 F12'
_cell_volume 404.72445959
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl2 1 0.00000000 0.50000000 0.25000000 1.0
Tl Tl3 1 0.00000000 0.50000000 0.75000000 1.0
Tl Tl4 1 0.50000000 0.00000000 0.25000000 1.0
Tl Tl5 1 0.50000000 0.00000000 0.75000000 1.0
Tl Tl6 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl7 1 0.50000000 0.50000000 0.00000000 1.0
F F8 1 0.14167900 0.27810000 0.00000000 1.0
F F9 1 0.85832100 0.72190000 0.00000000 1.0
F F10 1 0.72190000 0.14167900 0.00000000 1.0
F F11 1 0.35832100 0.77810000 0.50000000 1.0
F F12 1 0.27810000 0.85832100 0.00000000 1.0
F F13 1 0.64167900 0.22190000 0.50000000 1.0
F F14 1 0.77810000 0.64167900 0.50000000 1.0
F F15 1 0.22190000 0.35832100 0.50000000 1.0
F F16 1 0.00000000 0.00000000 0.21596400 1.0
F F17 1 0.00000000 0.00000000 0.78403600 1.0
F F18 1 0.50000000 0.50000000 0.28403600 1.0
F F19 1 0.50000000 0.50000000 0.71596400 1.0
|
[
[
0,
0,
0
],
[
3.2718,
3.2718,
4.7260245
],
[
-2.003399698725155e-16,
3.2718,
2.36301225
],
[
-2.003399698725155e-16,
3.2718,
7.089036750000001
],
[
3.2718,
0,
2.36301225
],
[
3.2718,
0,
7.089036750000001
],
[
0,
0,
4.7260245
],
[
3.2718,
3.2718,
4.00679939745031e-16
],
[
0.9270907043999999,
1.81977516,
1.6819702442622936e-16
],
[
5.616509295599999,
4.72382484,
6.3316285506383255e-16
],
[
4.72382484,
0.9270907044,
3.460187816850741e-16
],
[
2.3447092955999995,
5.09157516,
4.726024500000001
],
[
1.8197751599999996,
5.616509295599999,
4.553410978049878e-16
],
[
4.1988907044,
1.4520248399999998,
4.7260245
],
[
5.09157516,
4.1988907044,
4.726024500000001
],
[
1.4520248399999995,
2.3447092956,
4.7260245
],
[
0,
0,
2.041302310236
],
[
0,
0,
7.410746689764
],
[
3.2718,
3.2718,
2.684722189764001
],
[
3.2718,
3.2718,
6.767326810236002
]
] |
[
[
6.5436,
0,
4.00679939745031e-16
],
[
-4.00679939745031e-16,
6.5436,
4.00679939745031e-16
],
[
0,
0,
9.452049
]
] |
[
21,
21,
81,
81,
81,
81,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.928868
| 3.6697
| 0
| 128
| 128
|
[
"F",
"Sc",
"Tl"
] |
mp-27044
|
mp-27044
|
CoP2O7
|
# generated using pymatgen
data_CoP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23566953
_cell_length_b 5.23566953
_cell_length_c 4.56061055
_cell_angle_alpha 83.15122813
_cell_angle_beta 83.15122813
_cell_angle_gamma 101.23022398
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoP2O7
_chemical_formula_sum 'Co1 P2 O7'
_cell_volume 120.43784773
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06176100 0.93823900 0.50000000 1
P P1 1 0.19741300 0.39090900 0.91120500 1
P P2 1 0.60909100 0.80258700 0.08879500 1
O O3 1 0.48024500 0.51975500 0.00000000 1
O O4 1 0.02913500 0.24639600 0.20158100 1
O O5 1 0.75360400 0.97086500 0.79841900 1
O O6 1 0.08212300 0.60694100 0.76052900 1
O O7 1 0.80063500 0.73209200 0.30075200 1
O O8 1 0.39305900 0.91787700 0.23947100 1
O O9 1 0.26790800 0.19936500 0.69924800 1
|
# generated using pymatgen
data_CoP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64434400
_cell_length_b 8.09330800
_cell_length_c 4.56061055
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.83224205
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoP2O7
_chemical_formula_sum 'Co2 P4 O14'
_cell_volume 240.87569552
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.43823900 0.50000000 1.0
Co Co1 1 0.00000000 0.93823900 0.50000000 1.0
P P2 1 0.70583900 0.09674800 0.91120500 1.0
P P3 1 0.29416100 0.09674800 0.08879500 1.0
P P4 1 0.20583900 0.59674800 0.91120500 1.0
P P5 1 0.79416100 0.59674800 0.08879500 1.0
O O6 1 0.50000000 0.01975500 0.00000000 1.0
O O7 1 0.86223450 0.10863050 0.20158100 1.0
O O8 1 0.13776550 0.10863050 0.79841900 1.0
O O9 1 0.65546800 0.26240900 0.76052900 1.0
O O10 1 0.23363650 0.96572850 0.30075200 1.0
O O11 1 0.34453200 0.26240900 0.23947100 1.0
O O12 1 0.76636350 0.96572850 0.69924800 1.0
O O13 1 0.00000000 0.51975500 0.00000000 1.0
O O14 1 0.36223450 0.60863050 0.20158100 1.0
O O15 1 0.63776550 0.60863050 0.79841900 1.0
O O16 1 0.15546800 0.76240900 0.76052900 1.0
O O17 1 0.73363650 0.46572850 0.30075200 1.0
O O18 1 0.84453200 0.76240900 0.23947100 1.0
O O19 1 0.26636350 0.46572850 0.69924800 1.0
|
[
[
1.5591316957082972,
4.766409287534154,
-0.9052453361436474
],
[
0.10837851246527547,
1.9858823691838525,
0.5867054523654601
],
[
3.5230115701686975,
4.077274693179642,
1.875078610314135
],
[
4.13757397923372,
2.6404413579507082,
1.4405838045071493
],
[
3.4301771129188383,
1.2517324293823489,
-0.5329173079826691
],
[
0.18335824467584996,
4.9321547632765705,
2.846043559656281
],
[
0.6283440633084738,
3.083360656917125,
-0.3191382041217063
],
[
2.616219062983773,
3.7191484345987047,
3.0650929483245757
],
[
2.754122677879422,
4.662966960032557,
0.7083953045406562
],
[
1.2120418083970645,
1.0128071713169529,
1.035830358545918
]
] |
[
[
4.528067672176856,
0,
-0.5438490093382292
],
[
-0.75130338898738,
5.080165381671572,
-1.0196559909755005
],
[
0,
0,
5.23566953
]
] |
[
27,
15,
15,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.061277
| 0
| 0.075129
| 5
| 5
|
[
"Co",
"O",
"P"
] |
mp-1188036
|
mp-1188036
|
ZrNiH
|
# generated using pymatgen
data_ZrNiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39364273
_cell_length_b 5.39364273
_cell_length_c 4.06792600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.12581917
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNiH
_chemical_formula_sum 'Zr2 Ni2 H2'
_cell_volume 69.34903107
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14267000 0.85733000 0.75000000 1
Zr Zr1 1 0.85733000 0.14267000 0.25000000 1
Ni Ni2 1 0.42744200 0.57255800 0.75000000 1
Ni Ni3 1 0.57255800 0.42744200 0.25000000 1
H H4 1 0.78275100 0.21724900 0.75000000 1
H H5 1 0.21724900 0.78275100 0.25000000 1
|
# generated using pymatgen
data_ZrNiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32218800
_cell_length_b 10.26297201
_cell_length_c 4.06792600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNiH
_chemical_formula_sum 'Zr4 Ni4 H4'
_cell_volume 138.69806242
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.85733000 0.75000000 1.0
Zr Zr1 1 0.50000000 0.64267000 0.25000000 1.0
Zr Zr2 1 0.50000000 0.35733000 0.75000000 1.0
Zr Zr3 1 0.00000000 0.14267000 0.25000000 1.0
Ni Ni4 1 0.00000000 0.57255800 0.75000000 1.0
Ni Ni5 1 0.50000000 0.92744200 0.25000000 1.0
Ni Ni6 1 0.50000000 0.07255800 0.75000000 1.0
Ni Ni7 1 0.00000000 0.42744200 0.25000000 1.0
H H8 1 0.50000000 0.71724900 0.75000000 1.0
H H9 1 0.00000000 0.78275100 0.25000000 1.0
H H10 1 0.00000000 0.21724900 0.75000000 1.0
H H11 1 0.50000000 0.28275100 0.25000000 1.0
|
[
[
0.45093904407182295,
3.0509445000000004,
1.3930502375359035
],
[
2.7097747995661012,
1.0169814999999998,
2.9774497221388967
],
[
1.351021846752282,
3.0509445000000004,
4.1736046795599755
],
[
1.8096919968856429,
1.0169814999999998,
0.19689528011482427
],
[
2.474051921821429,
3.0509445000000004,
2.2492497244856398
],
[
0.6866619218164952,
1.0169814999999998,
2.1212502351891604
]
] |
[
[
3.1607138436379243,
0,
-1.0231427703252
],
[
6.54172393780848e-16,
4.067926,
2.490886277534148e-16
],
[
0,
0,
5.39364273
]
] |
[
40,
40,
28,
28,
1,
1
] |
[
1,
1,
1
] | -0.493864
| 0
| 0.069781
| 63
| 63
|
[
"H",
"Ni",
"Zr"
] |
mp-1211354
|
mp-1211354
|
La6Al3Ni4SnRu
|
# generated using pymatgen
data_La6Al3Ni4SnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59139412
_cell_length_b 9.59139412
_cell_length_c 4.27403600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000083
_symmetry_Int_Tables_number 1
_chemical_formula_structural La6Al3Ni4SnRu
_chemical_formula_sum 'La6 Al3 Ni4 Sn1 Ru1'
_cell_volume 340.51188736
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.68119200 0.84059600 0.00000000 1
La La1 1 0.15940400 0.84059600 0.00000000 1
La La2 1 0.15940400 0.31880800 0.00000000 1
La La3 1 0.41395300 0.20697600 0.50000000 1
La La4 1 0.79302400 0.20697600 0.50000000 1
La La5 1 0.79302400 0.58604700 0.50000000 1
Al Al6 1 0.14188500 0.57094300 0.50000000 1
Al Al7 1 0.42905700 0.57094300 0.50000000 1
Al Al8 1 0.42905700 0.85811500 0.50000000 1
Ni Ni9 1 0.33333300 0.66666700 0.00000000 1
Ni Ni10 1 0.97852500 0.48926200 0.00000000 1
Ni Ni11 1 0.51073800 0.48926200 0.00000000 1
Ni Ni12 1 0.51073800 0.02147500 0.00000000 1
Sn Sn13 1 0.00000000 0.00000000 0.50000000 1
Ru Ru14 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_La6Al3Ni4SnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59139412
_cell_length_b 9.59139412
_cell_length_c 4.27403600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La6Al3Ni4SnRu
_chemical_formula_sum 'La6 Al3 Ni4 Sn1 Ru1'
_cell_volume 340.51189021
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.68119200 0.84059600 0.00000000 1.0
La La1 1 0.15940400 0.84059600 0.00000000 1.0
La La2 1 0.15940400 0.31880800 0.00000000 1.0
La La3 1 0.41395300 0.20697650 0.50000000 1.0
La La4 1 0.79302350 0.20697650 0.50000000 1.0
La La5 1 0.79302350 0.58604700 0.50000000 1.0
Al Al6 1 0.14188500 0.57094250 0.50000000 1.0
Al Al7 1 0.42905750 0.57094250 0.50000000 1.0
Al Al8 1 0.42905750 0.85811500 0.50000000 1.0
Ni Ni9 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni10 1 0.97852500 0.48926250 0.00000000 1.0
Ni Ni11 1 0.51073750 0.48926250 0.00000000 1.0
Ni Ni12 1 0.51073750 0.02147500 0.00000000 1.0
Sn Sn13 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru14 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
4.274036000000001,
2.6481438688220553,
3.8361630070880085e-8
],
[
4.274036000000002,
6.982318961746081,
2.5023372786907787
],
[
2.6732287822865158e-15,
6.98231896174608,
-2.502337076395781
],
[
2.1370180000000016,
4.867935465520184,
4.795692334820988
],
[
2.1370180000000003,
1.719223562123013,
2.9777826089767547
],
[
2.1370180000000003,
1.719223562123013,
6.613601969439274
],
[
2.1370180000000025,
7.127838623855856,
0.000004898952590748067
],
[
2.1370180000000016,
4.742475737424628,
-1.3771850517166508
],
[
2.1370180000000016,
4.742475737424628,
1.3771947805119888
],
[
2.120105879071925e-15,
5.537593930771405,
8.021887604519769e-8
],
[
6.829391062960424e-17,
0.17837974449497315,
4.795692266886993
],
[
1.555930863909732e-15,
4.064001422635618,
7.039057063781232
],
[
1.5559308639097322e-15,
4.064001422635619,
2.5523275825687923
],
[
2.137018,
0,
1.308546126710139e-16
],
[
1.0600529395359622e-15,
2.768796965385702,
4.7956971001094395
]
] |
[
[
4.274036,
0,
2.617092253420278e-16
],
[
3.1801588186078875e-15,
8.306390896157108,
-4.795696939671687
],
[
0,
0,
9.59139412
]
] |
[
57,
57,
57,
57,
57,
57,
13,
13,
13,
28,
28,
28,
28,
50,
44
] |
[
1,
1,
1
] | -0.519957
| 0
| 0.003306
| 187
| 187
|
[
"Al",
"La",
"Ni",
"Ru",
"Sn"
] |
mp-647
|
mp-647
|
NbS
|
# generated using pymatgen
data_NbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31003081
_cell_length_b 3.31003081
_cell_length_c 6.66912200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001614
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbS
_chemical_formula_sum 'Nb2 S2'
_cell_volume 63.27953732
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.50000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.66666700 0.33333300 0.75000000 1
S S3 1 0.33333300 0.66666700 0.25000000 1
|
# generated using pymatgen
data_NbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31003081
_cell_length_b 3.31003081
_cell_length_c 6.66912200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbS
_chemical_formula_sum 'Nb2 S2'
_cell_volume 63.27954770
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.66666667 0.33333333 0.75000000 1.0
S S3 1 0.33333333 0.66666667 0.25000000 1.0
|
[
[
0,
0,
3.334561
],
[
0,
0,
0
],
[
4.696232291009705e-16,
1.9110473345832544,
1.6672805000000004
],
[
1.655015001249022,
0.955523667291627,
5.0018415
]
] |
[
[
3.3100300024980434,
0,
9.376551865767251e-16
],
[
-1.6550150012490217,
2.866571001874881,
2.0268093182728107e-16
],
[
0,
0,
6.669122
]
] |
[
41,
41,
16,
16
] |
[
1,
1,
1
] | -1.15296
| 0
| 0.06573
| 194
| 194
|
[
"Nb",
"S"
] |
mp-1086673
|
mp-1086673
|
DyTe3
|
# generated using pymatgen
data_DyTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.16438974
_cell_length_b 13.16438974
_cell_length_c 4.34567600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.00142102
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTe3
_chemical_formula_sum 'Dy2 Te6'
_cell_volume 245.17119349
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.16977900 0.83022100 0.75000000 1
Dy Dy1 1 0.83022100 0.16977900 0.25000000 1
Te Te2 1 0.92535900 0.07464100 0.75000000 1
Te Te3 1 0.07464100 0.92535900 0.25000000 1
Te Te4 1 0.57469500 0.42530500 0.75000000 1
Te Te5 1 0.42530500 0.57469500 0.25000000 1
Te Te6 1 0.29358600 0.70641400 0.75000000 1
Te Te7 1 0.70641400 0.29358600 0.25000000 1
|
# generated using pymatgen
data_DyTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34518000
_cell_length_b 25.96774999
_cell_length_c 4.34567600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTe3
_chemical_formula_sum 'Dy4 Te12'
_cell_volume 490.34238677
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.83022100 0.75000000 1.0
Dy Dy1 1 0.50000000 0.66977900 0.25000000 1.0
Dy Dy2 1 0.50000000 0.33022100 0.75000000 1.0
Dy Dy3 1 0.00000000 0.16977900 0.25000000 1.0
Te Te4 1 0.50000000 0.57464100 0.75000000 1.0
Te Te5 1 0.00000000 0.92535900 0.25000000 1.0
Te Te6 1 0.50000000 0.92530500 0.75000000 1.0
Te Te7 1 0.00000000 0.57469500 0.25000000 1.0
Te Te8 1 0.00000000 0.70641400 0.75000000 1.0
Te Te9 1 0.50000000 0.79358600 0.25000000 1.0
Te Te10 1 0.00000000 0.07464100 0.75000000 1.0
Te Te11 1 0.50000000 0.42535900 0.25000000 1.0
Te Te12 1 0.00000000 0.42530500 0.75000000 1.0
Te Te13 1 0.50000000 0.07469500 0.25000000 1.0
Te Te14 1 0.50000000 0.20641400 0.75000000 1.0
Te Te15 1 0.00000000 0.29358600 0.25000000 1.0
|
[
[
0.7276044346170343,
3.259257,
4.348323902351574
],
[
3.557992927936834,
1.0864190000000002,
8.098957426223299
],
[
3.965716089815485,
3.259257,
10.535600588345376
],
[
0.3198812727383833,
1.0864190000000002,
1.9116807402294962
],
[
2.4629113762728956,
3.259257,
1.554509564754636
],
[
1.8226859862809723,
1.0864190000000002,
10.892771763820235
],
[
1.258191387282741,
3.259257,
7.519228062338623
],
[
3.0274059752711278,
1.0864190000000002,
4.928053266236249
]
] |
[
[
4.285597362553866,
0,
-0.7171084114251285
],
[
1.663771910927807e-15,
4.345676,
2.6609591017657367e-16
],
[
0,
0,
13.16438974
]
] |
[
66,
66,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.241398
| 0
| 0
| 63
| 63
|
[
"Dy",
"Te"
] |
mp-570340
|
mp-570340
|
AgAuCl4
|
# generated using pymatgen
data_AgAuCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97006202
_cell_length_b 6.97006202
_cell_length_c 13.20699797
_cell_angle_alpha 64.71269876
_cell_angle_beta 64.71269876
_cell_angle_gamma 36.70282400
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgAuCl4
_chemical_formula_sum 'Ag2 Au2 Cl8'
_cell_volume 342.44373630
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50825800 0.49174200 0.75000000 1
Ag Ag1 1 0.49174200 0.50825800 0.25000000 1
Au Au2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.00000000 0.00000000 0.50000000 1
Cl Cl4 1 0.05340500 0.16808000 0.09475900 1
Cl Cl5 1 0.83192000 0.94659500 0.40524100 1
Cl Cl6 1 0.43593200 0.81153600 0.35354300 1
Cl Cl7 1 0.18846400 0.56406800 0.14645700 1
Cl Cl8 1 0.56406800 0.18846400 0.64645700 1
Cl Cl9 1 0.94659500 0.83192000 0.90524100 1
Cl Cl10 1 0.16808000 0.05340500 0.59475900 1
Cl Cl11 1 0.81153600 0.43593200 0.85354300 1
|
# generated using pymatgen
data_AgAuCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.23117599
_cell_length_b 4.38896800
_cell_length_c 13.20699797
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.74658863
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgAuCl4
_chemical_formula_sum 'Ag4 Au4 Cl16'
_cell_volume 684.88747211
_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
Ag Ag0 1 0.50000000 0.99174200 0.75000000 1.0
Ag Ag1 1 0.50000000 0.00825800 0.25000000 1.0
Ag Ag2 1 0.00000000 0.49174200 0.75000000 1.0
Ag Ag3 1 0.00000000 0.50825800 0.25000000 1.0
Au Au4 1 0.00000000 0.00000000 0.00000000 1.0
Au Au5 1 0.50000000 0.50000000 0.50000000 1.0
Au Au6 1 0.50000000 0.50000000 0.00000000 1.0
Au Au7 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl8 1 0.38925750 0.55733750 0.09475900 1.0
Cl Cl9 1 0.61074250 0.55733750 0.40524100 1.0
Cl Cl10 1 0.37626600 0.18780200 0.35354300 1.0
Cl Cl11 1 0.12373400 0.68780200 0.14645700 1.0
Cl Cl12 1 0.62373400 0.81219800 0.64645700 1.0
Cl Cl13 1 0.61074250 0.44266250 0.90524100 1.0
Cl Cl14 1 0.38925750 0.44266250 0.59475900 1.0
Cl Cl15 1 0.87626600 0.31219800 0.85354300 1.0
Cl Cl16 1 0.88925750 0.05733750 0.09475900 1.0
Cl Cl17 1 0.11074250 0.05733750 0.40524100 1.0
Cl Cl18 1 0.87626600 0.68780200 0.35354300 1.0
Cl Cl19 1 0.62373400 0.18780200 0.14645700 1.0
Cl Cl20 1 0.12373400 0.31219800 0.64645700 1.0
Cl Cl21 1 0.11074250 0.94266250 0.90524100 1.0
Cl Cl22 1 0.88925750 0.94266250 0.59475900 1.0
Cl Cl23 1 0.37626600 0.81219800 0.85354300 1.0
|
[
[
2.644149822517466,
1.6512200547945415,
9.598230533460843
],
[
3.759844851874165,
4.953660164383624,
3.9892584968553217
],
[
0,
0,
0
],
[
1.0444261374879482,
3.302440109589083,
6.392937154509193
],
[
2.153554410622216,
4.516126479144386,
1.8002671611862535
],
[
5.789705355910363,
5.391193849622864,
6.256935531952259
],
[
4.3353224825926056,
2.6352745537696776,
5.205921963148431
],
[
2.6450308001012255,
0.6671655558194055,
2.289719608436869
],
[
2.0686721917990254,
3.9696056654084884,
8.381567067167733
],
[
4.250440263769416,
2.088753740033781,
11.78722186912991
],
[
0.6142893184812682,
1.2136863695553033,
7.330553498363905
],
[
3.758963874290406,
5.937714663358759,
11.297769421879295
]
] |
[
[
4.315142399415735,
0,
0.8016147212977766
],
[
2.0888522749758964,
6.604880219178166,
0.7707256491667188
],
[
0,
0,
12.015148659851667
]
] |
[
47,
47,
79,
79,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.776219
| 0.8858
| 0
| 15
| 15
|
[
"Ag",
"Au",
"Cl"
] |
mp-571126
|
mp-571126
|
Ti2BRh6
|
# generated using pymatgen
data_Ti2BRh6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59671340
_cell_length_b 5.59671340
_cell_length_c 5.59671340
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2BRh6
_chemical_formula_sum 'Ti2 B1 Rh6'
_cell_volume 123.96075324
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.75000000 0.75000000 1
Ti Ti1 1 0.25000000 0.25000000 0.25000000 1
B B2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.75811900 0.75811900 0.24188100 1
Rh Rh4 1 0.75811900 0.24188100 0.24188100 1
Rh Rh5 1 0.24188100 0.75811900 0.24188100 1
Rh Rh6 1 0.24188100 0.24188100 0.75811900 1
Rh Rh7 1 0.75811900 0.24188100 0.75811900 1
Rh Rh8 1 0.24188100 0.75811900 0.75811900 1
|
# generated using pymatgen
data_Ti2BRh6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91494799
_cell_length_b 7.91494799
_cell_length_c 7.91494799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2BRh6
_chemical_formula_sum 'Ti8 B4 Rh24'
_cell_volume 495.84301203
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti1 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti2 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti3 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti4 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti5 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.75000000 1.0
B B8 1 0.00000000 0.50000000 0.00000000 1.0
B B9 1 0.00000000 0.00000000 0.50000000 1.0
B B10 1 0.50000000 0.50000000 0.50000000 1.0
B B11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.75811900 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.24188100 0.00000000 1.0
Rh Rh14 1 0.00000000 0.50000000 0.74188100 1.0
Rh Rh15 1 0.74188100 0.50000000 0.00000000 1.0
Rh Rh16 1 0.00000000 0.50000000 0.25811900 1.0
Rh Rh17 1 0.00000000 0.75811900 0.00000000 1.0
Rh Rh18 1 0.75811900 0.50000000 0.50000000 1.0
Rh Rh19 1 0.00000000 0.74188100 0.50000000 1.0
Rh Rh20 1 0.00000000 0.00000000 0.24188100 1.0
Rh Rh21 1 0.74188100 0.00000000 0.50000000 1.0
Rh Rh22 1 0.00000000 0.00000000 0.75811900 1.0
Rh Rh23 1 0.00000000 0.25811900 0.50000000 1.0
Rh Rh24 1 0.25811900 0.00000000 0.50000000 1.0
Rh Rh25 1 0.50000000 0.24188100 0.50000000 1.0
Rh Rh26 1 0.50000000 0.50000000 0.24188100 1.0
Rh Rh27 1 0.24188100 0.50000000 0.50000000 1.0
Rh Rh28 1 0.50000000 0.50000000 0.75811900 1.0
Rh Rh29 1 0.50000000 0.75811900 0.50000000 1.0
Rh Rh30 1 0.25811900 0.50000000 0.00000000 1.0
Rh Rh31 1 0.50000000 0.74188100 0.00000000 1.0
Rh Rh32 1 0.50000000 0.00000000 0.74188100 1.0
Rh Rh33 1 0.24188100 0.00000000 0.00000000 1.0
Rh Rh34 1 0.50000000 0.00000000 0.25811900 1.0
Rh Rh35 1 0.50000000 0.25811900 0.00000000 1.0
|
[
[
1.6156319940335921,
1.142424338883096,
2.7983566999999994
],
[
4.8468959821007775,
3.4272730166492904,
8.395070099999998
],
[
3.2312639880671856,
2.284848677766193,
5.5967134
],
[
4.899365246739012,
3.4643743894788575,
5.5967134
],
[
2.397213358731271,
3.4643743894788575,
4.152095333905399
],
[
2.397213358731271,
3.464374389478858,
7.041331466094599
],
[
1.5631627293953574,
1.105322966053529,
5.596713399999999
],
[
4.065314617403098,
1.1053229660535286,
4.1520953339054
],
[
4.065314617403098,
1.105322966053529,
7.041331466094599
]
] |
[
[
4.8468959821007775,
0,
2.7983567000000003
],
[
1.6156319940335926,
4.569697355532388,
2.7983567
],
[
0,
0,
5.596713399999999
]
] |
[
22,
22,
5,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.674148
| 0
| 0
| 225
| 225
|
[
"Ti",
"B",
"Rh"
] |
mp-752911
|
mp-752911
|
LiVF3
|
# generated using pymatgen
data_LiVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36671100
_cell_length_b 5.45576600
_cell_length_c 7.83429600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF3
_chemical_formula_sum 'Li4 V4 F12'
_cell_volume 229.38442176
_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 0.01292100 0.01564500 0.25000000 1
Li Li1 1 0.51292100 0.48435500 0.75000000 1
Li Li2 1 0.48707900 0.51564500 0.25000000 1
Li Li3 1 0.98707900 0.98435500 0.75000000 1
V V4 1 0.50000000 0.00000000 0.00000000 1
V V5 1 0.50000000 0.00000000 0.50000000 1
V V6 1 0.00000000 0.50000000 0.00000000 1
V V7 1 0.00000000 0.50000000 0.50000000 1
F F8 1 0.63675900 0.09370100 0.75000000 1
F F9 1 0.16244300 0.16632700 0.57449000 1
F F10 1 0.16244300 0.16632700 0.92551000 1
F F11 1 0.66244300 0.33367300 0.07449000 1
F F12 1 0.66244300 0.33367300 0.42551000 1
F F13 1 0.13675900 0.40629900 0.25000000 1
F F14 1 0.86324100 0.59370100 0.75000000 1
F F15 1 0.33755700 0.66632700 0.92551000 1
F F16 1 0.33755700 0.66632700 0.57449000 1
F F17 1 0.83755700 0.83367300 0.07449000 1
F F18 1 0.83755700 0.83367300 0.42551000 1
F F19 1 0.36324100 0.90629900 0.25000000 1
|
# generated using pymatgen
data_LiVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36671100
_cell_length_b 5.45576600
_cell_length_c 7.83429600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF3
_chemical_formula_sum 'Li4 V4 F12'
_cell_volume 229.38442176
_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 0.01292100 0.01564500 0.25000000 1.0
Li Li1 1 0.51292100 0.48435500 0.75000000 1.0
Li Li2 1 0.48707900 0.51564500 0.25000000 1.0
Li Li3 1 0.98707900 0.98435500 0.75000000 1.0
V V4 1 0.50000000 0.00000000 0.00000000 1.0
V V5 1 0.50000000 0.00000000 0.50000000 1.0
V V6 1 0.00000000 0.50000000 0.00000000 1.0
V V7 1 0.00000000 0.50000000 0.50000000 1.0
F F8 1 0.63675900 0.09370100 0.75000000 1.0
F F9 1 0.16244300 0.16632700 0.57449000 1.0
F F10 1 0.16244300 0.16632700 0.92551000 1.0
F F11 1 0.66244300 0.33367300 0.07449000 1.0
F F12 1 0.66244300 0.33367300 0.42551000 1.0
F F13 1 0.13675900 0.40629900 0.25000000 1.0
F F14 1 0.86324100 0.59370100 0.75000000 1.0
F F15 1 0.33755700 0.66632700 0.92551000 1.0
F F16 1 0.33755700 0.66632700 0.57449000 1.0
F F17 1 0.83755700 0.83367300 0.07449000 1.0
F F18 1 0.83755700 0.83367300 0.42551000 1.0
F F19 1 0.36324100 0.90629900 0.25000000 1.0
|
[
[
0.06934327283099999,
0.08535545906999999,
1.958574
],
[
2.7526987728309997,
2.6425275409299998,
5.8757220000000006
],
[
2.614012227169,
2.81323845907,
1.9585740000000003
],
[
5.297367727169,
5.370410540929999,
5.8757220000000006
],
[
2.6833555,
0,
1.6430813620247226e-16
],
[
2.6833555,
0,
3.917148
],
[
-1.6703465921992395e-16,
2.727883,
1.6703465921992395e-16
],
[
-1.6703465921992395e-16,
2.727883,
3.917148
],
[
3.4173015296489995,
0.511210729966,
5.8757220000000006
],
[
0.8717846349729999,
0.907441191482,
4.50072470904
],
[
0.8717846349729999,
0.907441191482,
7.250719290960001
],
[
3.5551401349729996,
1.8204418085179999,
0.5835767090400004
],
[
3.5551401349729996,
1.8204418085179999,
3.3335712909600006
],
[
0.7339460296489998,
2.216672270034,
1.9585740000000003
],
[
4.632764970350999,
3.239093729966,
5.8757220000000006
],
[
1.8115708650269997,
3.635324191482,
7.250719290960001
],
[
1.8115708650269997,
3.635324191482,
4.50072470904
],
[
4.494926365026999,
4.548324808518,
0.5835767090400006
],
[
4.494926365026999,
4.548324808518,
3.3335712909600006
],
[
1.9494094703509994,
4.944555270034,
1.9585740000000005
]
] |
[
[
5.366711,
0,
3.286162724049445e-16
],
[
-3.340693184398479e-16,
5.455766,
3.340693184398479e-16
],
[
0,
0,
7.834296
]
] |
[
3,
3,
3,
3,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.030558
| 2.426
| 0.035791
| 62
| 62
|
[
"F",
"Li",
"V"
] |
mp-1207012
|
mp-1207012
|
Ho(AlGe)2
|
# generated using pymatgen
data_Ho(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29212277
_cell_length_b 4.29212277
_cell_length_c 6.57146000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998104
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(AlGe)2
_chemical_formula_sum 'Ho1 Al2 Ge2'
_cell_volume 104.84237611
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.66666700 0.33333300 0.35516300 1
Al Al2 1 0.33333300 0.66666700 0.64483700 1
Ge Ge3 1 0.66666700 0.33333300 0.74374500 1
Ge Ge4 1 0.33333300 0.66666700 0.25625500 1
|
# generated using pymatgen
data_Ho(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29212277
_cell_length_b 4.29212277
_cell_length_c 6.57146000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(AlGe)2
_chemical_formula_sum 'Ho1 Al2 Ge2'
_cell_volume 104.84235608
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.66666667 0.33333333 0.35516300 1.0
Al Al2 1 0.33333333 0.66666667 0.64483700 1.0
Ge Ge3 1 0.66666667 0.33333333 0.74374500 1.0
Ge Ge4 1 0.33333333 0.66666667 0.25625500 1.0
|
[
[
0,
0,
0
],
[
6.553230550788429e-16,
2.478057999933498,
4.23752055202
],
[
2.1460620000188855,
1.2390289999667488,
2.333939447980001
],
[
6.553230550788429e-16,
2.478057999933498,
1.6839694823000007
],
[
2.1460620000188855,
1.2390289999667488,
4.8874905177
]
] |
[
[
4.29212400003777,
0,
1.2158597737871213e-15
],
[
-2.146062000018884,
3.7170869999002467,
2.6281672059139857e-16
],
[
0,
0,
6.57146
]
] |
[
67,
13,
13,
32,
32
] |
[
1,
1,
1
] | -0.402106
| 0
| 0
| 164
| 164
|
[
"Al",
"Ge",
"Ho"
] |
mp-35276
|
mp-35276
|
K(FeAs)2
|
# generated using pymatgen
data_K(FeAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55368275
_cell_length_b 7.55368275
_cell_length_c 7.55368275
_cell_angle_alpha 151.06986620
_cell_angle_beta 151.06986620
_cell_angle_gamma 41.37318721
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(FeAs)2
_chemical_formula_sum 'K1 Fe2 As2'
_cell_volume 100.63322518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.75000000 0.25000000 0.50000000 1
Fe Fe2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.65319200 0.65319200 0.00000000 1
As As4 1 0.34680800 0.34680800 0.00000000 1
|
# generated using pymatgen
data_K(FeAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77366400
_cell_length_b 3.77366400
_cell_length_c 14.13334399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(FeAs)2
_chemical_formula_sum 'K2 Fe4 As4'
_cell_volume 201.26645000
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.25000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.25000000 1.0
As As6 1 0.50000000 0.50000000 0.84680800 1.0
As As7 1 0.00000000 0.00000000 0.65319200 1.0
As As8 1 0.00000000 0.00000000 0.34680800 1.0
As As9 1 0.50000000 0.50000000 0.15319200 1.0
|
[
[
0,
0,
0
],
[
2.6797380535590434,
0.9114848321747767,
2.8342190516726795
],
[
0.7311355834603338,
2.73445449652433,
2.8342190516657415
],
[
2.227955372711961,
2.381498401991627,
1.0829008144338297
],
[
1.182918264307416,
1.2644409267074799,
4.585537288904591
]
] |
[
[
3.654039288608398,
0,
-0.9426223233238517
],
[
-0.2431656515890212,
3.645939328699107,
-0.9426223233377276
],
[
0,
0,
7.55368275
]
] |
[
19,
26,
26,
33,
33
] |
[
1,
1,
1
] | -0.286727
| 0
| 0
| 139
| 139
|
[
"As",
"Fe",
"K"
] |
mp-1597
|
mp-1597
|
UO2
|
# generated using pymatgen
data_UO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83276341
_cell_length_b 3.83276341
_cell_length_c 3.83276341
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UO2
_chemical_formula_sum 'U1 O2'
_cell_volume 39.81264566
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.50000000 0.50000000 1
O O1 1 0.25000000 0.25000000 0.25000000 1
O O2 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_UO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42034600
_cell_length_b 5.42034600
_cell_length_c 5.42034600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UO2
_chemical_formula_sum 'U4 O8'
_cell_volume 159.25058228
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.50000000 0.00000000 1.0
U U1 1 0.00000000 0.00000000 0.50000000 1.0
U U2 1 0.50000000 0.50000000 0.50000000 1.0
U U3 1 0.50000000 0.00000000 0.00000000 1.0
O O4 1 0.75000000 0.25000000 0.75000000 1.0
O O5 1 0.75000000 0.25000000 0.25000000 1.0
O O6 1 0.75000000 0.75000000 0.25000000 1.0
O O7 1 0.75000000 0.75000000 0.75000000 1.0
O O8 1 0.25000000 0.25000000 0.25000000 1.0
O O9 1 0.25000000 0.25000000 0.75000000 1.0
O O10 1 0.25000000 0.75000000 0.75000000 1.0
O O11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.2128469865036475,
1.5647191098849467,
3.8327634100000005
],
[
3.3192704797554713,
2.3470786648274196,
5.749145115
],
[
1.106423493251824,
0.7823595549424737,
1.916381705000001
]
] |
[
[
3.3192704797554717,
0,
1.9163817050000005
],
[
1.106423493251823,
3.129438219769892,
1.9163817050000003
],
[
0,
0,
3.8327634099999996
]
] |
[
92,
8,
8
] |
[
1,
1,
1
] | -3.750444
| 0
| 0
| 225
| 225
|
[
"U",
"O"
] |
mp-1225660
|
mp-1225660
|
Dy3(Ga2Cu)2
|
# generated using pymatgen
data_Dy3(Ga2Cu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62261693
_cell_length_b 5.62261693
_cell_length_c 15.83635523
_cell_angle_alpha 75.23026465
_cell_angle_beta 75.23026465
_cell_angle_gamma 46.43045816
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3(Ga2Cu)2
_chemical_formula_sum 'Dy6 Ga8 Cu4'
_cell_volume 348.50307967
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.60845600 0.60845600 0.07478600 1
Dy Dy1 1 0.94217700 0.94217700 0.40217000 1
Dy Dy2 1 0.27572200 0.27572200 0.73768300 1
Dy Dy3 1 0.72410700 0.72410700 0.26086600 1
Dy Dy4 1 0.05618500 0.05618500 0.59496500 1
Dy Dy5 1 0.39006200 0.39006200 0.92814800 1
Ga Ga6 1 0.37961800 0.37961800 0.53667000 1
Ga Ga7 1 0.71273200 0.71273200 0.87061100 1
Ga Ga8 1 0.90427000 0.90427000 0.07342700 1
Ga Ga9 1 0.23716100 0.23716100 0.40656600 1
Ga Ga10 1 0.56999200 0.56999200 0.74005700 1
Ga Ga11 1 0.42748100 0.42748100 0.25946700 1
Ga Ga12 1 0.75733200 0.75733200 0.59497800 1
Ga Ga13 1 0.09089600 0.09089600 0.92873100 1
Cu Cu14 1 0.29590000 0.29590000 0.12794000 1
Cu Cu15 1 0.62775700 0.62775700 0.46189500 1
Cu Cu16 1 0.96154300 0.96154300 0.79473500 1
Cu Cu17 1 0.03860800 0.03860800 0.20630600 1
|
# generated using pymatgen
data_Dy3(Ga2Cu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33471400
_cell_length_b 4.43271600
_cell_length_c 15.83635523
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.10482631
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3(Ga2Cu)2
_chemical_formula_sum 'Dy12 Ga16 Cu8'
_cell_volume 697.00615904
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.39154400 0.00000000 0.07478600 1.0
Dy Dy1 1 0.55782300 0.50000000 0.40217000 1.0
Dy Dy2 1 0.72427800 0.00000000 0.73768300 1.0
Dy Dy3 1 0.27589300 0.00000000 0.26086600 1.0
Dy Dy4 1 0.44381500 0.50000000 0.59496500 1.0
Dy Dy5 1 0.60993800 0.00000000 0.92814800 1.0
Dy Dy6 1 0.89154400 0.50000000 0.07478600 1.0
Dy Dy7 1 0.05782300 0.00000000 0.40217000 1.0
Dy Dy8 1 0.22427800 0.50000000 0.73768300 1.0
Dy Dy9 1 0.77589300 0.50000000 0.26086600 1.0
Dy Dy10 1 0.94381500 0.00000000 0.59496500 1.0
Dy Dy11 1 0.10993800 0.50000000 0.92814800 1.0
Ga Ga12 1 0.62038200 0.00000000 0.53667000 1.0
Ga Ga13 1 0.78726800 0.50000000 0.87061100 1.0
Ga Ga14 1 0.09573000 0.00000000 0.07342700 1.0
Ga Ga15 1 0.26283900 0.50000000 0.40656600 1.0
Ga Ga16 1 0.43000800 0.00000000 0.74005700 1.0
Ga Ga17 1 0.57251900 0.00000000 0.25946700 1.0
Ga Ga18 1 0.74266800 0.50000000 0.59497800 1.0
Ga Ga19 1 0.90910400 0.00000000 0.92873100 1.0
Ga Ga20 1 0.12038200 0.50000000 0.53667000 1.0
Ga Ga21 1 0.28726800 0.00000000 0.87061100 1.0
Ga Ga22 1 0.59573000 0.50000000 0.07342700 1.0
Ga Ga23 1 0.76283900 0.00000000 0.40656600 1.0
Ga Ga24 1 0.93000800 0.50000000 0.74005700 1.0
Ga Ga25 1 0.07251900 0.50000000 0.25946700 1.0
Ga Ga26 1 0.24266800 0.00000000 0.59497800 1.0
Ga Ga27 1 0.40910400 0.50000000 0.92873100 1.0
Cu Cu28 1 0.20410000 0.50000000 0.12794000 1.0
Cu Cu29 1 0.37224300 0.00000000 0.46189500 1.0
Cu Cu30 1 0.53845700 0.50000000 0.79473500 1.0
Cu Cu31 1 0.46139200 0.50000000 0.20630600 1.0
Cu Cu32 1 0.70410000 0.00000000 0.12794000 1.0
Cu Cu33 1 0.87224300 0.50000000 0.46189500 1.0
Cu Cu34 1 0.03845700 0.00000000 0.79473500 1.0
Cu Cu35 1 0.96139200 0.00000000 0.20630600 1.0
|
[
[
4.19572724680362,
3.6553174256572154,
1.9497403969551885
],
[
5.670759531235703,
3.6820187654252106,
7.205762415902847
],
[
2.741718459080965,
3.668585524718583,
11.944151369972841
],
[
3.8033875193576887,
1.5013439824710337,
4.64656349062986
],
[
0.8772833049798139,
1.5103493628141238,
9.364765384044432
],
[
2.3398279162285456,
1.5055138090138513,
14.706623842871261
],
[
3.1828504336022596,
3.633601299305511,
8.911945317346468
],
[
4.643703503965851,
3.6327291449914796,
14.265430910016297
],
[
4.221029631772399,
0.6091301192183525,
1.7758195540340334
],
[
1.2970561414021582,
0.614698489069469,
6.479375503364791
],
[
2.7588577616366132,
0.6190695819924484,
11.826341054809385
],
[
3.783968460198176,
4.570145372957702,
4.780044154287677
],
[
5.241190680842339,
4.594849530953334,
10.15848709562255
],
[
2.315944642950402,
4.590302975032266,
14.870790146774091
],
[
1.9020639556314627,
1.4463311718937564,
2.3207371317457035
],
[
3.3627917797197444,
1.458360708615674,
7.675083628942974
],
[
4.826068828792174,
1.4562345099329495,
13.011907534551124
],
[
1.713690114451601,
3.6975111160211753,
3.6155612079235784
]
] |
[
[
4.386538367998439,
0,
0.6381632046122045
],
[
2.1554529813056607,
5.160676414378634,
0.5790185946748644
],
[
0,
0,
15.39494206782378
]
] |
[
66,
66,
66,
66,
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.559507
| 0
| 0.0062
| 8
| 8
|
[
"Cu",
"Dy",
"Ga"
] |
mp-1221739
|
mp-1221739
|
Mn4BiSb3
|
# generated using pymatgen
data_Mn4BiSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16427632
_cell_length_b 7.18801300
_cell_length_c 5.66327700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.95213323
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4BiSb3
_chemical_formula_sum 'Mn4 Bi1 Sb3'
_cell_volume 169.51808832
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00006400 0.99244200 0.49435200 1
Mn Mn1 1 0.49998200 0.50737700 0.49671300 1
Mn Mn2 1 0.00006400 0.99244200 0.00564800 1
Mn Mn3 1 0.49998200 0.50737700 0.00328700 1
Bi Bi4 1 0.49988900 0.16710000 0.75000000 1
Sb Sb5 1 0.99987800 0.66562300 0.75000000 1
Sb Sb6 1 0.00002300 0.33275700 0.25000000 1
Sb Sb7 1 0.50011800 0.83488000 0.25000000 1
|
# generated using pymatgen
data_Mn4BiSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16427632
_cell_length_b 5.66327700
_cell_length_c 7.18801300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4BiSb3
_chemical_formula_sum 'Mn4 Bi1 Sb3'
_cell_volume 169.51814738
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25564800 0.00755800 1.0
Mn Mn1 1 0.50000000 0.25328700 0.49262300 1.0
Mn Mn2 1 0.00000000 0.74435200 0.00755800 1.0
Mn Mn3 1 0.50000000 0.74671300 0.49262300 1.0
Bi Bi4 1 0.50000000 0.00000000 0.83290000 1.0
Sb Sb5 1 0.00000000 0.00000000 0.33437700 1.0
Sb Sb6 1 0.00000000 0.50000000 0.66724300 1.0
Sb Sb7 1 0.50000000 0.50000000 0.16512000 1.0
|
[
[
4.1640083531847365,
2.8636246884960004,
0.057805751966192254
],
[
2.082212390335707,
2.850253691499,
3.542720076903715
],
[
4.1640083531847365,
5.631290811504,
0.05780575196619242
],
[
2.0822123903357066,
5.644661808501,
3.5427200769037155
],
[
2.0825996678983167,
1.4158192500000006,
5.988635900049145
],
[
0.0005080415337464254,
1.41581925,
2.403506647335629
],
[
4.164179088454274,
4.24745775,
4.799630250509059
],
[
2.081646048953825,
4.24745775,
1.1886237822244736
]
] |
[
[
4.16427486677621,
0,
0.003478972366424662
],
[
-3.4677570253674127e-16,
5.663277,
3.4677570253674127e-16
],
[
0,
0,
7.188013
]
] |
[
25,
25,
25,
25,
83,
51,
51,
51
] |
[
1,
1,
1
] | -0.035437
| 0
| 0.059328
| 25
| 25
|
[
"Bi",
"Mn",
"Sb"
] |
mp-557624
|
mp-557624
|
CePO4
|
# generated using pymatgen
data_CePO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18737136
_cell_length_b 7.18737136
_cell_length_c 6.48813600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999411
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePO4
_chemical_formula_sum 'Ce3 P3 O12'
_cell_volume 290.26239320
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.50000000 1
Ce Ce1 1 0.50000000 0.50000000 0.16666700 1
Ce Ce2 1 0.00000000 0.50000000 0.83333300 1
P P3 1 0.00000000 0.50000000 0.33333300 1
P P4 1 0.50000000 0.00000000 0.00000000 1
P P5 1 0.50000000 0.50000000 0.66666700 1
O O6 1 0.13693300 0.69110500 0.47999200 1
O O7 1 0.44582800 0.30889500 0.52000800 1
O O8 1 0.30889500 0.86306700 0.85334200 1
O O9 1 0.30889500 0.44582800 0.81332500 1
O O10 1 0.44582800 0.13693300 0.14665800 1
O O11 1 0.55417200 0.69110500 0.52000800 1
O O12 1 0.86306700 0.55417200 0.18667500 1
O O13 1 0.86306700 0.30889500 0.47999200 1
O O14 1 0.55417200 0.86306700 0.14665800 1
O O15 1 0.69110500 0.55417200 0.81332500 1
O O16 1 0.69110500 0.13693300 0.85334200 1
O O17 1 0.13693300 0.44582800 0.18667500 1
|
# generated using pymatgen
data_CePO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18737136
_cell_length_b 7.18737136
_cell_length_c 6.48813600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePO4
_chemical_formula_sum 'Ce3 P3 O12'
_cell_volume 290.26237595
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.16666667 1.0
Ce Ce2 1 0.00000000 0.50000000 0.83333333 1.0
P P3 1 0.00000000 0.50000000 0.33333333 1.0
P P4 1 0.50000000 0.00000000 0.00000000 1.0
P P5 1 0.50000000 0.50000000 0.66666667 1.0
O O6 1 0.13693300 0.69110500 0.47999200 1.0
O O7 1 0.44582800 0.30889500 0.52000800 1.0
O O8 1 0.30889500 0.86306700 0.85334133 1.0
O O9 1 0.30889500 0.44582800 0.81332533 1.0
O O10 1 0.44582800 0.13693300 0.14665867 1.0
O O11 1 0.55417200 0.69110500 0.52000800 1.0
O O12 1 0.86306700 0.55417200 0.18667467 1.0
O O13 1 0.86306700 0.30889500 0.47999200 1.0
O O14 1 0.55417200 0.86306700 0.14665867 1.0
O O15 1 0.69110500 0.55417200 0.81332533 1.0
O O16 1 0.69110500 0.13693300 0.85334133 1.0
O O17 1 0.13693300 0.44582800 0.18667467 1.0
|
[
[
3.2440680000000013,
3.112223276811589,
1.7968425200637896
],
[
5.406777837288001,
3.112223276811589,
5.390528200063789
],
[
1.0813581627120008,
2.0858271581005945e-16,
3.59368568
],
[
4.325424000000001,
2.0858271581005945e-16,
3.59368568
],
[
6.488136000000001,
3.112223276811589,
1.7968425200637899
],
[
2.162712000000002,
3.112223276811589,
5.390528200063789
],
[
3.3738826250880023,
5.372114413695895,
0.8814478902805892
],
[
3.114253374912001,
3.449413995514463,
4.211662702304781
],
[
0.9515370494880021,
4.301746135441747,
1.499425377218491
],
[
1.2111727878000018,
4.301746135441747,
-1.49942626165655
],
[
5.536598950512001,
3.4494139955144636,
2.9757079484964617
],
[
3.1142533749120007,
2.7750325581087143,
-0.6179776621772022
],
[
5.2769632122,
0.8523321399272817,
4.47513403491371
],
[
3.3738826250880005,
0.8523321399272811,
2.7122371498469895
],
[
5.536598950512001,
2.7750325581087143,
0.6179770916311182
],
[
1.2111727878000016,
1.9227004181814311,
5.09311130178413
],
[
0.9515370494880012,
1.9227004181814311,
2.094259662909088
],
[
5.276963212200002,
5.372114413695895,
-0.8814489947861306
]
] |
[
[
6.488136,
0,
3.9728374924163555e-16
],
[
2.3830721243345425e-15,
6.224446553623178,
-3.5936863198724214
],
[
0,
0,
7.18737136
]
] |
[
58,
58,
58,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.405117
| 0.1685
| 0
| 181
| 181
|
[
"Ce",
"O",
"P"
] |
mp-7062
|
mp-7062
|
Mg3Al9FeSi5
|
# generated using pymatgen
data_Mg3Al9FeSi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63447981
_cell_length_b 6.63447981
_cell_length_c 7.86912000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999809
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Al9FeSi5
_chemical_formula_sum 'Mg3 Al9 Fe1 Si5'
_cell_volume 299.96498446
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.41827600 0.00000000 0.50000000 1
Mg Mg1 1 0.00000000 0.41827600 0.50000000 1
Mg Mg2 1 0.58172400 0.58172400 0.50000000 1
Al Al3 1 0.62383700 0.62383700 0.00000000 1
Al Al4 1 0.00000000 0.37616300 0.00000000 1
Al Al5 1 0.75066900 0.00000000 0.77695500 1
Al Al6 1 0.37616300 0.00000000 0.00000000 1
Al Al7 1 0.00000000 0.75066900 0.77695500 1
Al Al8 1 0.75066900 0.00000000 0.22304500 1
Al Al9 1 0.00000000 0.75066900 0.22304500 1
Al Al10 1 0.24933100 0.24933100 0.77695500 1
Al Al11 1 0.24933100 0.24933100 0.22304500 1
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1
Si Si13 1 0.66666700 0.33333300 0.23790100 1
Si Si14 1 0.66666700 0.33333300 0.76209900 1
Si Si15 1 0.00000000 0.00000000 0.50000000 1
Si Si16 1 0.33333300 0.66666700 0.76209900 1
Si Si17 1 0.33333300 0.66666700 0.23790100 1
|
# generated using pymatgen
data_Mg3Al9FeSi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63447981
_cell_length_b 6.63447981
_cell_length_c 7.86912000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Al9FeSi5
_chemical_formula_sum 'Mg3 Al9 Fe1 Si5'
_cell_volume 299.96497881
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.41827600 0.00000000 0.50000000 1.0
Mg Mg1 1 0.00000000 0.41827600 0.50000000 1.0
Mg Mg2 1 0.58172400 0.58172400 0.50000000 1.0
Al Al3 1 0.62383700 0.62383700 0.00000000 1.0
Al Al4 1 0.00000000 0.37616300 0.00000000 1.0
Al Al5 1 0.75066900 0.00000000 0.77695500 1.0
Al Al6 1 0.37616300 0.00000000 0.00000000 1.0
Al Al7 1 0.00000000 0.75066900 0.77695500 1.0
Al Al8 1 0.75066900 0.00000000 0.22304500 1.0
Al Al9 1 0.00000000 0.75066900 0.22304500 1.0
Al Al10 1 0.24933100 0.24933100 0.77695500 1.0
Al Al11 1 0.24933100 0.24933100 0.22304500 1.0
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1.0
Si Si13 1 0.66666667 0.33333333 0.23790100 1.0
Si Si14 1 0.66666667 0.33333333 0.76209900 1.0
Si Si15 1 0.00000000 0.00000000 0.50000000 1.0
Si Si16 1 0.33333333 0.66666667 0.76209900 1.0
Si Si17 1 0.33333333 0.66666667 0.23790100 1.0
|
[
[
1.929718122206486,
3.342369703290694,
3.934560000000001
],
[
5.246958122974005,
2.403258297772858,
3.934560000000002
],
[
2.7750437571220705,
2.2355956323765916e-16,
3.9345600000000007
],
[
2.4956459008174257,
2.1814642029979033e-16,
7.869120000000001
],
[
5.386657051126328,
2.161292665764069,
2.0322094595185918e-15
],
[
0.8270907666313669,
1.4325631751331755,
1.7551678704000009
],
[
2.069417050358808,
3.5843353352994827,
7.8691200000000014
],
[
4.144330767398887,
4.313064825930376,
1.7551678704000024
],
[
0.8270907666313669,
1.4325631751331755,
6.1139521296
],
[
4.144330767398887,
4.313064825930376,
6.113952129600001
],
[
4.9802984682723075,
5.029898945142258e-17,
1.7551678704000009
],
[
4.9802984682723075,
5.029898945142258e-17,
6.113952129600001
],
[
0,
0,
0
],
[
3.46593864662772e-16,
3.8304186673757017,
5.99704848288
],
[
3.46593864662772e-16,
3.8304186673757017,
1.8720715171200002
],
[
0,
0,
3.93456
],
[
3.31724000076752,
1.9152093336878508,
1.8720715171200006
],
[
3.31724000076752,
1.9152093336878508,
5.997048482880001
]
] |
[
[
6.6344800015350405,
0,
1.8793952257182198e-15
],
[
-3.31724000076752,
5.745628001063552,
4.06244723166212e-16
],
[
0,
0,
7.86912
]
] |
[
12,
12,
12,
13,
13,
13,
13,
13,
13,
13,
13,
13,
26,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.097216
| 0
| 0.015438
| 189
| 189
|
[
"Al",
"Fe",
"Mg",
"Si"
] |
mp-763941
|
mp-763941
|
Mn6OF11
|
# generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.13818822
_cell_length_b 11.13818822
_cell_length_c 3.30382900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.83995423
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6OF11
_chemical_formula_sum 'Mn6 O1 F11'
_cell_volume 241.84114185
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98447700 0.98447700 0.00000000 1
Mn Mn1 1 0.16727200 0.83390500 0.50000000 1
Mn Mn2 1 0.52207700 0.52207700 0.50000000 1
Mn Mn3 1 0.33392700 0.66584400 0.00000000 1
Mn Mn4 1 0.66584400 0.33392700 0.00000000 1
Mn Mn5 1 0.83390500 0.16727200 0.50000000 1
O O6 1 0.69399200 0.69399200 0.00000000 1
F F7 1 0.06637000 0.93767400 0.50000000 1
F F8 1 0.97197100 0.63856700 0.00000000 1
F F9 1 0.30332200 0.30332200 0.00000000 1
F F10 1 0.63856700 0.97197100 0.00000000 1
F F11 1 0.26801400 0.73214600 0.50000000 1
F F12 1 0.59696800 0.39375000 0.50000000 1
F F13 1 0.73214600 0.26801400 0.50000000 1
F F14 1 0.39375000 0.59696800 0.50000000 1
F F15 1 0.02791000 0.36147800 0.00000000 1
F F16 1 0.36147800 0.02791000 0.00000000 1
F F17 1 0.93767400 0.06637000 0.50000000 1
|
# generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91336200
_cell_length_b 21.17645799
_cell_length_c 3.30382900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6OF11
_chemical_formula_sum 'Mn12 O2 F22'
_cell_volume 483.68228341
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01552300 0.00000000 0.00000000 1.0
Mn Mn1 1 0.49941150 0.33331650 0.50000000 1.0
Mn Mn2 1 0.47792300 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50011450 0.16595850 0.00000000 1.0
Mn Mn4 1 0.00011450 0.33404150 0.00000000 1.0
Mn Mn5 1 0.99941150 0.16668350 0.50000000 1.0
Mn Mn6 1 0.51552300 0.50000000 0.00000000 1.0
Mn Mn7 1 0.99941150 0.83331650 0.50000000 1.0
Mn Mn8 1 0.97792300 0.50000000 0.50000000 1.0
Mn Mn9 1 0.00011450 0.66595850 0.00000000 1.0
Mn Mn10 1 0.50011450 0.83404150 0.00000000 1.0
Mn Mn11 1 0.49941150 0.66668350 0.50000000 1.0
O O12 1 0.30600800 0.00000000 0.00000000 1.0
O O13 1 0.80600800 0.50000000 0.00000000 1.0
F F14 1 0.49797800 0.43565200 0.50000000 1.0
F F15 1 0.69473100 0.33329800 0.00000000 1.0
F F16 1 0.69667800 0.00000000 0.00000000 1.0
F F17 1 0.19473100 0.16670200 0.00000000 1.0
F F18 1 0.49992000 0.23206600 0.50000000 1.0
F F19 1 0.00464100 0.39839100 0.50000000 1.0
F F20 1 0.99992000 0.26793400 0.50000000 1.0
F F21 1 0.50464100 0.10160900 0.50000000 1.0
F F22 1 0.80530600 0.16678400 0.00000000 1.0
F F23 1 0.30530600 0.33321600 0.00000000 1.0
F F24 1 0.99797800 0.06434800 0.50000000 1.0
F F25 1 0.99797800 0.93565200 0.50000000 1.0
F F26 1 0.19473100 0.83329800 0.00000000 1.0
F F27 1 0.19667800 0.50000000 0.00000000 1.0
F F28 1 0.69473100 0.66670200 0.00000000 1.0
F F29 1 0.99992000 0.73206600 0.50000000 1.0
F F30 1 0.50464100 0.89839100 0.50000000 1.0
F F31 1 0.49992000 0.76793400 0.50000000 1.0
F F32 1 0.00464100 0.60160900 0.50000000 1.0
F F33 1 0.30530600 0.66678400 0.00000000 1.0
F F34 1 0.80530600 0.83321600 0.00000000 1.0
F F35 1 0.49797800 0.56434800 0.50000000 1.0
|
[
[
1.6405629418364722e-17,
0.10201727723730197,
-0.033305020497912785
],
[
1.6519145000000008,
5.472694919749073,
5.6384431583862895
],
[
1.6519145000000004,
3.140913688660927,
-1.025396850571684
],
[
3.303829000000001,
4.377436958144826,
2.267876204684334
],
[
3.3038290000000003,
2.1960758418159,
6.72429337538734
],
[
1.6519145000000002,
1.0915776372305503,
3.3567430330891135
],
[
3.3038290000000003,
2.0110869659751733,
-0.656548522355567
],
[
1.6519145000000008,
6.1358236518110685,
7.701619282507186
],
[
2.962271384186977e-17,
0.18420680691131558,
7.364534729610154
],
[
3.303829000000001,
4.578573257175146,
-1.4947416781836824
],
[
3.819838856901265e-16,
2.375340498853967,
2.938052131557253
],
[
1.6519145000000006,
4.810617708936706,
3.599093618332523
],
[
1.6519145000000004,
2.6487294517493196,
8.009991721822114
],
[
1.6519145000000002,
1.760338579985864,
5.393910571864365
],
[
1.6519145000000006,
3.9842797349168944,
0.9627543994743484
],
[
1.0273625137729956e-15,
6.388583072190291,
1.629697521334158
],
[
3.303829000000001,
4.196371570966771,
6.052878660130425
],
[
1.6519145,
0.4096069587767923,
1.2997181357779515
]
] |
[
[
3.303829,
0,
2.0230118048901003e-16
],
[
1.0568594613389662e-15,
6.572007810172197,
-2.145527314173381
],
[
0,
0,
11.13818822
]
] |
[
25,
25,
25,
25,
25,
25,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.835566
| 0
| 0.035884
| 38
| 38
|
[
"F",
"Mn",
"O"
] |
mp-1112101
|
mp-1112101
|
K2AgAuBr6
|
# generated using pymatgen
data_K2AgAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66076234
_cell_length_b 7.66076234
_cell_length_c 7.66076234
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgAuBr6
_chemical_formula_sum 'K2 Ag1 Au1 Br6'
_cell_volume 317.90764399
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75204700 0.24795300 0.24795300 1
Br Br5 1 0.24795300 0.24795300 0.75204700 1
Br Br6 1 0.24795300 0.75204700 0.75204700 1
Br Br7 1 0.24795300 0.75204700 0.24795300 1
Br Br8 1 0.75204700 0.24795300 0.75204700 1
Br Br9 1 0.75204700 0.75204700 0.24795300 1
|
# generated using pymatgen
data_K2AgAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83395400
_cell_length_b 10.83395400
_cell_length_c 10.83395400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgAuBr6
_chemical_formula_sum 'K8 Ag4 Au4 Br24'
_cell_volume 1271.63057572
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Au Au12 1 0.00000000 0.00000000 0.00000000 1.0
Au Au13 1 0.00000000 0.50000000 0.50000000 1.0
Au Au14 1 0.50000000 0.00000000 0.50000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24795300 0.00000000 1.0
Br Br17 1 0.74795300 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75204700 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74795300 1.0
Br Br20 1 0.00000000 0.50000000 0.25204700 1.0
Br Br21 1 0.75204700 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74795300 0.50000000 1.0
Br Br23 1 0.74795300 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25204700 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24795300 1.0
Br Br26 1 0.00000000 0.00000000 0.75204700 1.0
Br Br27 1 0.75204700 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24795300 0.50000000 1.0
Br Br29 1 0.24795300 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75204700 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24795300 1.0
Br Br32 1 0.50000000 0.50000000 0.75204700 1.0
Br Br33 1 0.25204700 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74795300 0.00000000 1.0
Br Br35 1 0.24795300 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25204700 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74795300 1.0
Br Br38 1 0.50000000 0.00000000 0.25204700 1.0
Br Br39 1 0.25204700 0.50000000 0.00000000 1.0
|
[
[
2.2114715995983745,
1.5637465644774748,
3.830381170000003
],
[
6.634414798795119,
4.691239693432415,
11.49114351
],
[
4.422943199196747,
3.127493128954945,
7.660762340000002
],
[
0,
0,
0
],
[
3.3081536346688045,
4.704043650302357,
5.729890174490021
],
[
2.1933640701408628,
1.550942607607531,
7.660762340000002
],
[
5.537732763724691,
1.5509426076075317,
9.591634505509983
],
[
3.3081536346688045,
4.704043650302357,
9.591634505509981
],
[
5.537732763724691,
1.5509426076075317,
5.729890174490023
],
[
6.652522328252631,
4.704043650302357,
7.660762340000002
]
] |
[
[
6.63441479879512,
0,
3.830381170000001
],
[
2.211471599598372,
6.254986257909885,
3.8303811700000003
],
[
0,
0,
7.660762339999999
]
] |
[
19,
19,
47,
79,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.145114
| 0
| 0.048251
| 225
| 225
|
[
"Ag",
"Au",
"Br",
"K"
] |
mp-9523
|
mp-9523
|
Rb(ThSe3)2
|
# generated using pymatgen
data_Rb(ThSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.06449074
_cell_length_b 12.06449074
_cell_length_c 12.06449074
_cell_angle_alpha 159.64022519
_cell_angle_beta 153.21822367
_cell_angle_gamma 33.87499073
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(ThSe3)2
_chemical_formula_sum 'Rb1 Th2 Se6'
_cell_volume 275.03417122
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Th Th1 1 0.31974500 0.81974500 0.50000000 1
Th Th2 1 0.68025500 0.18025500 0.50000000 1
Se Se3 1 0.14481500 0.39079200 0.75402300 1
Se Se4 1 0.22896400 0.22896400 0.00000000 1
Se Se5 1 0.36323000 0.60920800 0.75402300 1
Se Se6 1 0.63677000 0.39079200 0.24597700 1
Se Se7 1 0.85518500 0.60920800 0.24597700 1
Se Se8 1 0.77103600 0.77103600 0.00000000 1
|
# generated using pymatgen
data_Rb(ThSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26453800
_cell_length_b 5.58810800
_cell_length_c 23.08234199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(ThSe3)2
_chemical_formula_sum 'Rb2 Th4 Se12'
_cell_volume 550.06834205
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.50000000 0.50000000 0.50000000 1.0
Th Th2 1 0.00000000 0.50000000 0.18025500 1.0
Th Th3 1 0.50000000 0.00000000 0.31974500 1.0
Th Th4 1 0.50000000 0.00000000 0.68025500 1.0
Th Th5 1 0.00000000 0.50000000 0.81974500 1.0
Se Se6 1 0.50000000 0.25402300 0.10920800 1.0
Se Se7 1 0.50000000 0.50000000 0.27103600 1.0
Se Se8 1 0.00000000 0.75402300 0.39079200 1.0
Se Se9 1 0.50000000 0.74597700 0.10920800 1.0
Se Se10 1 0.00000000 0.24597700 0.39079200 1.0
Se Se11 1 0.00000000 0.00000000 0.22896400 1.0
Se Se12 1 0.00000000 0.75402300 0.60920800 1.0
Se Se13 1 0.00000000 0.00000000 0.77103600 1.0
Se Se14 1 0.50000000 0.25402300 0.89079200 1.0
Se Se15 1 0.00000000 0.24597700 0.60920800 1.0
Se Se16 1 0.50000000 0.74597700 0.89079200 1.0
Se Se17 1 0.50000000 0.50000000 0.72896400 1.0
|
[
[
0,
0,
0
],
[
0.5985196433094703,
3.6946098991818337,
3.333145218461317
],
[
3.3664961891863525,
1.7366032476261042,
6.683466484981313
],
[
2.358357121716336,
4.644692014952946,
1.069158003203445
],
[
3.0571699474242497,
4.187660859862205,
4.960834163582232
],
[
1.4923381886617608,
3.4584335954928904,
8.310792688528185
],
[
2.472677643834062,
1.972779551315048,
1.705819014914447
],
[
1.6066587107794863,
0.7865211318549915,
8.947453700239185
],
[
0.9078458850715742,
1.2435522869457327,
5.055777539860399
]
] |
[
[
4.197404403649951,
0,
-0.7537112315945004
],
[
-0.23238857115412861,
5.431213146807937,
-1.2941678049628709
],
[
0,
0,
12.06449074
]
] |
[
37,
90,
90,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.796312
| 0
| 0
| 71
| 71
|
[
"Rb",
"Th",
"Se"
] |
mp-13995
|
mp-13995
|
Hg2GeO4
|
# generated using pymatgen
data_Hg2GeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10385473
_cell_length_b 6.73428451
_cell_length_c 6.55948717
_cell_angle_alpha 75.10797800
_cell_angle_beta 53.42581523
_cell_angle_gamma 51.46620676
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg2GeO4
_chemical_formula_sum 'Hg4 Ge2 O8'
_cell_volume 221.13475202
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.68206200 0.31793800 0.68206200 1
Hg Hg1 1 0.31793800 0.68206200 0.31793800 1
Hg Hg2 1 0.56793800 0.93206200 0.56793800 1
Hg Hg3 1 0.93206200 0.56793800 0.93206200 1
Ge Ge4 1 0.00000000 0.00000000 0.00000000 1
Ge Ge5 1 0.25000000 0.25000000 0.25000000 1
O O6 1 0.96236100 0.87158100 0.83656400 1
O O7 1 0.32949400 0.83656400 0.87158100 1
O O8 1 0.83656400 0.32949400 0.96236100 1
O O9 1 0.87158100 0.96236100 0.32949400 1
O O10 1 0.28763900 0.37841900 0.41343600 1
O O11 1 0.92050600 0.41343600 0.37841900 1
O O12 1 0.37841900 0.28763900 0.92050600 1
O O13 1 0.41343600 0.92050600 0.28763900 1
|
# generated using pymatgen
data_Hg2GeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73869400
_cell_length_b 11.25599800
_cell_length_c 11.66157600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg2GeO4
_chemical_formula_sum 'Hg16 Ge8 O32'
_cell_volume 884.53900765
_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
Hg Hg0 1 0.50000000 0.81793800 0.00000000 1.0
Hg Hg1 1 0.50000000 0.18206200 0.00000000 1.0
Hg Hg2 1 0.25000000 0.93206200 0.25000000 1.0
Hg Hg3 1 0.25000000 0.56793800 0.25000000 1.0
Hg Hg4 1 0.50000000 0.31793800 0.50000000 1.0
Hg Hg5 1 0.50000000 0.68206200 0.50000000 1.0
Hg Hg6 1 0.25000000 0.43206200 0.75000000 1.0
Hg Hg7 1 0.25000000 0.06793800 0.75000000 1.0
Hg Hg8 1 0.00000000 0.81793800 0.50000000 1.0
Hg Hg9 1 0.00000000 0.18206200 0.50000000 1.0
Hg Hg10 1 0.75000000 0.93206200 0.75000000 1.0
Hg Hg11 1 0.75000000 0.56793800 0.75000000 1.0
Hg Hg12 1 0.00000000 0.31793800 0.00000000 1.0
Hg Hg13 1 0.00000000 0.68206200 0.00000000 1.0
Hg Hg14 1 0.75000000 0.43206200 0.25000000 1.0
Hg Hg15 1 0.75000000 0.06793800 0.25000000 1.0
Ge Ge16 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge17 1 0.25000000 0.25000000 0.25000000 1.0
Ge Ge18 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge19 1 0.25000000 0.75000000 0.75000000 1.0
Ge Ge20 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge21 1 0.75000000 0.25000000 0.75000000 1.0
Ge Ge22 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge23 1 0.75000000 0.75000000 0.25000000 1.0
O O24 1 0.35407250 0.60053750 0.08302900 1.0
O O25 1 0.35407250 0.89946250 0.41697100 1.0
O O26 1 0.14592750 0.60053750 0.41697100 1.0
O O27 1 0.14592750 0.89946250 0.08302900 1.0
O O28 1 0.39592750 0.14946250 0.16697100 1.0
O O29 1 0.89592750 0.85053750 0.33302900 1.0
O O30 1 0.60407250 0.85053750 0.16697100 1.0
O O31 1 0.10407250 0.14946250 0.33302900 1.0
O O32 1 0.35407250 0.10053750 0.58302900 1.0
O O33 1 0.35407250 0.39946250 0.91697100 1.0
O O34 1 0.14592750 0.10053750 0.91697100 1.0
O O35 1 0.14592750 0.39946250 0.58302900 1.0
O O36 1 0.39592750 0.64946250 0.66697100 1.0
O O37 1 0.89592750 0.35053750 0.83302900 1.0
O O38 1 0.60407250 0.35053750 0.66697100 1.0
O O39 1 0.10407250 0.64946250 0.83302900 1.0
O O40 1 0.85407250 0.60053750 0.58302900 1.0
O O41 1 0.85407250 0.89946250 0.91697100 1.0
O O42 1 0.64592750 0.60053750 0.91697100 1.0
O O43 1 0.64592750 0.89946250 0.58302900 1.0
O O44 1 0.89592750 0.14946250 0.66697100 1.0
O O45 1 0.39592750 0.85053750 0.83302900 1.0
O O46 1 0.10407250 0.85053750 0.66697100 1.0
O O47 1 0.60407250 0.14946250 0.83302900 1.0
O O48 1 0.85407250 0.10053750 0.08302900 1.0
O O49 1 0.85407250 0.39946250 0.41697100 1.0
O O50 1 0.64592750 0.10053750 0.41697100 1.0
O O51 1 0.64592750 0.39946250 0.08302900 1.0
O O52 1 0.89592750 0.64946250 0.16697100 1.0
O O53 1 0.39592750 0.35053750 0.33302900 1.0
O O54 1 0.10407250 0.35053750 0.16697100 1.0
O O55 1 0.60407250 0.64946250 0.33302900 1.0
|
[
[
3.161938791641349,
1.6469326201611456,
5.048507920055347
],
[
-0.4768360183136798,
3.5331107221293174,
5.04850791815384
],
[
2.0214714332378723,
2.2380998865567023,
1.6813656644593755
],
[
5.660246243192901,
0.35192178458852874,
1.6813656663608834
],
[
0,
0,
0
],
[
-1.1557560648877179,
3.885032506717849,
1.681365662799058
],
[
5.503360884913633,
0.8466055636905834,
3.718160466224196
],
[
1.6194660747628542,
0.6652159859735978,
0.34634280161991365
],
[
5.165583011337333,
0.19497165136046896,
-0.3554291338429058
],
[
3.0750253818477287,
3.4732501412658094,
3.016388527639317
],
[
-0.31995066003441225,
3.038426943027264,
3.0117131182905283
],
[
3.5639441501163684,
3.219816520744248,
-0.35075372710518954
],
[
2.108384843031492,
0.4117823654520374,
3.713485056875407
],
[
0.017827213541889216,
3.690060855357377,
0.35101820835763003
]
] |
[
[
6.339166289766939,
0,
-1.6857765882843352
],
[
-3.6540635164392707,
5.180043342290465,
-1.6857765935064775
],
[
0,
0,
6.73428451
]
] |
[
80,
80,
80,
80,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.275841
| 1.0213
| 0
| 70
| 70
|
[
"Ge",
"Hg",
"O"
] |
mp-18782
|
mp-18782
|
LiFeO2
|
# generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25890817
_cell_length_b 5.25890817
_cell_length_c 5.25890817
_cell_angle_alpha 133.84779775
_cell_angle_beta 133.84779775
_cell_angle_gamma 67.32583090
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeO2
_chemical_formula_sum 'Li2 Fe2 O4'
_cell_volume 74.38791153
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Fe Fe2 1 0.75000000 0.25000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76753300 0.76753300 0.00000000 1
O O5 1 0.51753300 0.01753300 0.50000000 1
O O6 1 0.98246700 0.48246700 0.50000000 1
O O7 1 0.23246700 0.23246700 0.00000000 1
|
# generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12249400
_cell_length_b 4.12249400
_cell_length_c 8.75411600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeO2
_chemical_formula_sum 'Li4 Fe4 O8'
_cell_volume 148.77582321
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.75000000 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.25000000 1.0
Fe Fe4 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.00000000 0.50000000 0.25000000 1.0
Fe Fe7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.50000000 0.73246700 1.0
O O9 1 0.50000000 0.00000000 0.98246700 1.0
O O10 1 0.50000000 0.00000000 0.51753300 1.0
O O11 1 0.00000000 0.00000000 0.76753300 1.0
O O12 1 0.00000000 0.00000000 0.23246700 1.0
O O13 1 0.00000000 0.50000000 0.48246700 1.0
O O14 1 0.00000000 0.50000000 0.01753300 1.0
O O15 1 0.50000000 0.50000000 0.26753300 1.0
|
[
[
1.5521106800908764,
1.8648159413552359,
-1.6158255895745772
],
[
0.43184956078960557,
2.7972239120328544,
1.01362849530675
],
[
2.672371799392148,
0.9324079706776182,
1.0136284955440946
],
[
0,
0,
0
],
[
2.3825923332443812,
2.8626155478324167,
0.3334640344033317
],
[
1.9507427724547757,
0.06539163579956275,
-0.6801644609034184
],
[
3.3940008263295183,
1.799424305555673,
2.7074214519916087
],
[
0.7216290269373716,
0.8670163348780554,
1.6937929564475134
]
] |
[
[
3.792632918693418,
0,
-1.6158255893372326
],
[
-0.6884115585116656,
3.7296318827104726,
-1.6158255898119223
],
[
0,
0,
5.25890817
]
] |
[
3,
3,
26,
26,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.924718
| 0
| 0.020222
| 141
| 141
|
[
"Li",
"Fe",
"O"
] |
mp-623988
|
mp-623988
|
GdCdPd
|
# generated using pymatgen
data_GdCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65574108
_cell_length_b 7.65574108
_cell_length_c 3.96209400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999209
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCdPd
_chemical_formula_sum 'Gd3 Cd3 Pd3'
_cell_volume 201.10826337
_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
Gd Gd0 1 0.59348800 0.00000000 0.00000000 1
Gd Gd1 1 0.40651200 0.40651200 0.00000000 1
Gd Gd2 1 0.00000000 0.59348800 0.00000000 1
Cd Cd3 1 0.25415800 0.00000000 0.50000000 1
Cd Cd4 1 0.74584200 0.74584200 0.50000000 1
Cd Cd5 1 0.00000000 0.25415800 0.50000000 1
Pd Pd6 1 0.66666700 0.33333300 0.50000000 1
Pd Pd7 1 0.33333300 0.66666700 0.50000000 1
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_GdCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65574108
_cell_length_b 7.65574108
_cell_length_c 3.96209400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCdPd
_chemical_formula_sum 'Gd3 Cd3 Pd3'
_cell_volume 201.10824710
_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
Gd Gd0 1 0.59348800 0.00000000 0.00000000 1.0
Gd Gd1 1 0.40651200 0.40651200 0.00000000 1.0
Gd Gd2 1 0.00000000 0.59348800 0.00000000 1.0
Cd Cd3 1 0.25415800 0.00000000 0.50000000 1.0
Cd Cd4 1 0.74584200 0.74584200 0.50000000 1.0
Cd Cd5 1 0.00000000 0.25415800 0.50000000 1.0
Pd Pd6 1 0.66666667 0.33333333 0.50000000 1.0
Pd Pd7 1 0.33333333 0.66666667 0.50000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.0318764905505389e-15,
2.695201710340858,
1.5560749368689588
],
[
3.9620940000000013,
3.9348650781939414,
-2.271795774273435
],
[
2.5383666178379453e-15,
6.6300667885347995,
0.7157190067696023
],
[
1.981047000000002,
4.944982273694372,
2.854985936612493
],
[
1.9810470000000007,
1.6850845148404274,
-0.972884153340569
],
[
1.981047,
7.417906780905477e-17,
1.9457678414106396
],
[
1.981047000000001,
2.210022262844934,
3.8278702348941898
],
[
1.9810470000000018,
4.420044525689867,
-6.102116252038597e-7
],
[
0,
0,
0
]
] |
[
[
3.962094,
0,
2.4260828675104666e-16
],
[
2.5383666178379453e-15,
6.6300667885347995,
-3.827871455317437
],
[
0,
0,
7.65574108
]
] |
[
64,
64,
64,
48,
48,
48,
46,
46,
46
] |
[
1,
1,
1
] | -0.685276
| 0
| 0
| 189
| 189
|
[
"Cd",
"Gd",
"Pd"
] |
mp-2724
|
mp-2724
|
TbSb
|
# generated using pymatgen
data_TbSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40469542
_cell_length_b 4.40469542
_cell_length_c 4.40469542
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSb
_chemical_formula_sum 'Tb1 Sb1'
_cell_volume 60.42722496
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.50000000 1
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TbSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22918000
_cell_length_b 6.22918000
_cell_length_c 6.22918000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSb
_chemical_formula_sum 'Tb4 Sb4'
_cell_volume 241.70889996
_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
Tb Tb0 1 0.00000000 0.50000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb3 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
|
[
[
2.543052086435313,
1.7982093752290063,
4.40469542
],
[
0,
0,
0
]
] |
[
[
3.814578129652968,
0,
2.2023477099999997
],
[
1.2715260432176552,
3.5964187504580147,
2.2023477099999997
],
[
0,
0,
4.40469542
]
] |
[
65,
51
] |
[
1,
1,
1
] | -1.236714
| 0
| 0
| 225
| 225
|
[
"Tb",
"Sb"
] |
mp-1102026
|
mp-1102026
|
BaGaGe
|
# generated using pymatgen
data_BaGaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40141011
_cell_length_b 4.40141011
_cell_length_c 20.47163700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000166
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGaGe
_chemical_formula_sum 'Ba4 Ga4 Ge4'
_cell_volume 343.45264870
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Ba Ba2 1 0.00000000 0.00000000 0.25000000 1
Ba Ba3 1 0.00000000 0.00000000 0.75000000 1
Ga Ga4 1 0.33333300 0.66666700 0.36500100 1
Ga Ga5 1 0.66666700 0.33333300 0.63499900 1
Ga Ga6 1 0.66666700 0.33333300 0.86500100 1
Ga Ga7 1 0.33333300 0.66666700 0.13499900 1
Ge Ge8 1 0.33333300 0.66666700 0.88371900 1
Ge Ge9 1 0.66666700 0.33333300 0.11628100 1
Ge Ge10 1 0.66666700 0.33333300 0.38371900 1
Ge Ge11 1 0.33333300 0.66666700 0.61628100 1
|
# generated using pymatgen
data_BaGaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40141011
_cell_length_b 4.40141011
_cell_length_c 20.47163700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGaGe
_chemical_formula_sum 'Ba4 Ga4 Ge4'
_cell_volume 343.45265437
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba2 1 0.00000000 0.00000000 0.25000000 1.0
Ba Ba3 1 0.00000000 0.00000000 0.75000000 1.0
Ga Ga4 1 0.33333333 0.66666667 0.36500100 1.0
Ga Ga5 1 0.66666667 0.33333333 0.63499900 1.0
Ga Ga6 1 0.66666667 0.33333333 0.86500100 1.0
Ga Ga7 1 0.33333333 0.66666667 0.13499900 1.0
Ge Ge8 1 0.33333333 0.66666667 0.88371900 1.0
Ge Ge9 1 0.66666667 0.33333333 0.11628100 1.0
Ge Ge10 1 0.66666667 0.33333333 0.38371900 1.0
Ge Ge11 1 0.33333333 0.66666667 0.61628100 1.0
|
[
[
0,
0,
10.2358185
],
[
0,
0,
0
],
[
0,
0,
15.353727750000001
],
[
0,
0,
5.11790925
],
[
2.2007049997823485,
1.2705776665378616,
12.999469023363002
],
[
5.772637923390335e-16,
2.5411553330757237,
7.472167976637001
],
[
5.772637923390335e-16,
2.5411553330757237,
2.7636505233630024
],
[
2.2007049997823485,
1.2705776665378616,
17.707986476637004
],
[
2.2007049997823485,
1.2705776665378616,
2.3804624219970005
],
[
5.772637923390335e-16,
2.5411553330757237,
18.091174578003002
],
[
5.772637923390335e-16,
2.5411553330757237,
12.616280921997003
],
[
2.2007049997823485,
1.2705776665378616,
7.855356078003002
]
] |
[
[
4.401409999564697,
0,
1.2468179778515284e-15
],
[
-2.2007049997823485,
3.8117329996135854,
2.6950864014731496e-16
],
[
0,
0,
20.471637
]
] |
[
56,
56,
56,
56,
31,
31,
31,
31,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.543791
| 0
| 0
| 194
| 194
|
[
"Ba",
"Ga",
"Ge"
] |
mp-772290
|
mp-772290
|
LiAgO
|
# generated using pymatgen
data_LiAgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88085690
_cell_length_b 6.88085690
_cell_length_c 6.88085690
_cell_angle_alpha 94.48786143
_cell_angle_beta 94.48786143
_cell_angle_gamma 147.51202802
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAgO
_chemical_formula_sum 'Li4 Ag4 O4'
_cell_volume 167.99951546
_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 0.13718100 0.50000000 0.63718100 1
Li Li1 1 0.50000000 0.13718100 0.63718100 1
Li Li2 1 0.50000000 0.86281900 0.36281900 1
Li Li3 1 0.86281900 0.50000000 0.36281900 1
Ag Ag4 1 0.83870300 0.16129700 0.00000000 1
Ag Ag5 1 0.83870300 0.83870300 0.67740600 1
Ag Ag6 1 0.16129700 0.83870300 0.00000000 1
Ag Ag7 1 0.16129700 0.16129700 0.32259400 1
O O8 1 0.67849800 0.00000000 0.67849800 1
O O9 1 0.00000000 0.67849800 0.67849800 1
O O10 1 0.00000000 0.32150200 0.32150200 1
O O11 1 0.32150200 0.00000000 0.32150200 1
|
# generated using pymatgen
data_LiAgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34253200
_cell_length_b 9.34253200
_cell_length_c 3.84954000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAgO
_chemical_formula_sum 'Li8 Ag8 O8'
_cell_volume 335.99903140
_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 0.00000000 0.63718100 0.50000000 1.0
Li Li1 1 0.13718100 0.50000000 0.00000000 1.0
Li Li2 1 0.86281900 0.50000000 0.00000000 1.0
Li Li3 1 0.00000000 0.36281900 0.50000000 1.0
Li Li4 1 0.50000000 0.13718100 0.00000000 1.0
Li Li5 1 0.63718100 0.00000000 0.50000000 1.0
Li Li6 1 0.36281900 0.00000000 0.50000000 1.0
Li Li7 1 0.50000000 0.86281900 0.00000000 1.0
Ag Ag8 1 0.16129700 0.83870300 0.00000000 1.0
Ag Ag9 1 0.83870300 0.83870300 0.00000000 1.0
Ag Ag10 1 0.33870300 0.66129700 0.50000000 1.0
Ag Ag11 1 0.66129700 0.66129700 0.50000000 1.0
Ag Ag12 1 0.66129700 0.33870300 0.50000000 1.0
Ag Ag13 1 0.33870300 0.33870300 0.50000000 1.0
Ag Ag14 1 0.83870300 0.16129700 0.00000000 1.0
Ag Ag15 1 0.16129700 0.16129700 0.00000000 1.0
O O16 1 0.00000000 0.67849800 0.00000000 1.0
O O17 1 0.17849800 0.50000000 0.50000000 1.0
O O18 1 0.82150200 0.50000000 0.50000000 1.0
O O19 1 0.00000000 0.32150200 0.00000000 1.0
O O20 1 0.50000000 0.17849800 0.50000000 1.0
O O21 1 0.67849800 0.00000000 0.00000000 1.0
O O22 1 0.32150200 0.00000000 0.00000000 1.0
O O23 1 0.50000000 0.82150200 0.50000000 1.0
|
[
[
4.366328093551605,
4.20932456287898,
5.656522631205985
],
[
3.0253986426327244,
4.20932456287898,
3.377984380579259
],
[
2.5183964095875875,
2.39684317106001,
5.118110103283585
],
[
1.1774669586687074,
2.3968431710600107,
2.8395718526568583
],
[
2.4440633588028846,
6.606167733938991,
5.37323492850084
],
[
1.8479316847118552,
4.475057659976676,
0.538412528140291
],
[
4.947663378727848,
6.60616773393899,
3.661272083676693
],
[
3.6958633675084567,
2.131110073962315,
1.076825055722553
],
[
2.442045416808013,
4.482271595142138,
5.3801608775815035
],
[
1.2538179526197493,
4.482271595142137,
2.5775210787002583
],
[
0.5941137326906708,
2.123896138796854,
4.84174834961443
],
[
3.101749635412298,
2.123896138796854,
3.115933606281341
]
] |
[
[
3.6958633669098924,
0,
1.076825055548155
],
[
1.8479316853104195,
6.606167733938991,
0.5384125283146882
],
[
0,
0,
6.8808569
]
] |
[
3,
3,
3,
3,
47,
47,
47,
47,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.257943
| 1.0933
| 0
| 139
| 139
|
[
"Ag",
"Li",
"O"
] |
mp-754278
|
mp-754278
|
Fe3(OF2)2
|
# generated using pymatgen
data_Fe3(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72603773
_cell_length_b 5.72603773
_cell_length_c 7.66296301
_cell_angle_alpha 70.13144382
_cell_angle_beta 70.13144382
_cell_angle_gamma 70.36928703
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3(OF2)2
_chemical_formula_sum 'Fe6 O4 F8'
_cell_volume 215.21531513
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67030900 0.64215200 0.84078600 1
Fe Fe1 1 0.31400200 0.35313600 0.66451500 1
Fe Fe2 1 0.64686400 0.68599800 0.33548500 1
Fe Fe3 1 0.35784800 0.32969100 0.15921400 1
Fe Fe4 1 0.01959200 0.98040800 0.50000000 1
Fe Fe5 1 0.01341800 0.98658200 0.00000000 1
O O6 1 0.35043700 0.99087800 0.33157000 1
O O7 1 0.00912200 0.64956300 0.66843000 1
O O8 1 0.71337700 0.28662300 0.00000000 1
O O9 1 0.30731200 0.69268800 0.00000000 1
F F10 1 0.62989000 0.04050900 0.66265500 1
F F11 1 0.95949100 0.37011000 0.33734500 1
F F12 1 0.90910200 0.90728500 0.29619200 1
F F13 1 0.23224200 0.22356300 0.97282100 1
F F14 1 0.56631600 0.56847200 0.64022000 1
F F15 1 0.77643700 0.76775800 0.02717900 1
F F16 1 0.43152800 0.43368400 0.35978000 1
F F17 1 0.09271500 0.09089800 0.70380800 1
|
# generated using pymatgen
data_Fe3(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35977400
_cell_length_b 6.59883800
_cell_length_c 7.66296301
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.57204933
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3(OF2)2
_chemical_formula_sum 'Fe12 O8 F16'
_cell_volume 430.43063022
_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 0.15623050 0.48592150 0.15921400 1.0
Fe Fe1 1 0.83356900 0.51956700 0.33548500 1.0
Fe Fe2 1 0.16643100 0.51956700 0.66451500 1.0
Fe Fe3 1 0.84376950 0.48592150 0.84078600 1.0
Fe Fe4 1 0.00000000 0.98040800 0.50000000 1.0
Fe Fe5 1 0.00000000 0.98658200 0.00000000 1.0
Fe Fe6 1 0.65623050 0.98592150 0.15921400 1.0
Fe Fe7 1 0.33356900 0.01956700 0.33548500 1.0
Fe Fe8 1 0.66643100 0.01956700 0.66451500 1.0
Fe Fe9 1 0.34376950 0.98592150 0.84078600 1.0
Fe Fe10 1 0.50000000 0.48040800 0.50000000 1.0
Fe Fe11 1 0.50000000 0.48658200 0.00000000 1.0
O O12 1 0.17065750 0.82022050 0.66843000 1.0
O O13 1 0.82934250 0.82022050 0.33157000 1.0
O O14 1 0.00000000 0.28662300 0.00000000 1.0
O O15 1 0.00000000 0.69268800 0.00000000 1.0
O O16 1 0.67065750 0.32022050 0.66843000 1.0
O O17 1 0.32934250 0.32022050 0.33157000 1.0
O O18 1 0.50000000 0.78662300 0.00000000 1.0
O O19 1 0.50000000 0.19268800 0.00000000 1.0
F F20 1 0.83519950 0.20530950 0.33734500 1.0
F F21 1 0.16480050 0.20530950 0.66265500 1.0
F F22 1 0.40819350 0.49909150 0.70380800 1.0
F F23 1 0.72790250 0.49566050 0.02717900 1.0
F F24 1 0.06739400 0.50107800 0.35978000 1.0
F F25 1 0.27209750 0.49566050 0.97282100 1.0
F F26 1 0.93260600 0.50107800 0.64022000 1.0
F F27 1 0.59180650 0.49909150 0.29619200 1.0
F F28 1 0.33519950 0.70530950 0.33734500 1.0
F F29 1 0.66480050 0.70530950 0.66265500 1.0
F F30 1 0.90819350 0.99909150 0.70380800 1.0
F F31 1 0.22790250 0.99566050 0.02717900 1.0
F F32 1 0.56739400 0.00107800 0.35978000 1.0
F F33 1 0.77209750 0.99566050 0.97282100 1.0
F F34 1 0.43260600 0.00107800 0.64022000 1.0
F F35 1 0.09180650 0.99909150 0.29619200 1.0
|
[
[
2.3695907624419004,
1.7194207928118512,
2.5580507400869736
],
[
4.404231723517302,
3.577650663886319,
5.164653304557428
],
[
2.1649393185697203,
1.8416923151994018,
6.390451816400163
],
[
4.471637689223348,
3.3489828383113767,
8.997054380870615
],
[
1.4214060663253645,
5.113072242308954,
5.777552560478795
],
[
1.3964445938143897,
5.145271192158421,
1.9460710554787946
],
[
0.9209643674013138,
3.3876330516794346,
6.40400217795235
],
[
3.2171233978544267,
5.167675903618302,
5.15110294300524
],
[
4.226377755024133,
1.4948104312768962,
1.9460710554787946
],
[
2.584657584118932,
3.612540682430687,
1.9460710554787948
],
[
5.663805304047008,
1.930215958663095,
5.17256027804411
],
[
3.4464509170544173,
0.21126453829802852,
6.382544842913479
],
[
0.621291170630786,
0.47405574075425694,
5.750578614851708
],
[
5.2117453946527155,
4.00404945554365,
3.2133848651638672
],
[
2.9059508152240148,
2.2617702245733575,
4.440744861790718
],
[
1.5507335329489174,
1.165936803562717,
8.341720255793723
],
[
3.8127222240302907,
2.964723261876541,
7.114360259166871
],
[
6.113444701517283,
4.731717559794779,
5.804526506105882
]
] |
[
[
5.385194103503717,
0,
1.9460710554787946
],
[
1.3421956404369604,
5.215249408724689,
1.9460710554787946
],
[
0,
0,
7.66296301
]
] |
[
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.198474
| 1.2239
| 0.079658
| 5
| 5
|
[
"F",
"Fe",
"O"
] |
mp-1187335
|
mp-1187335
|
TbDyRh2
|
# generated using pymatgen
data_TbDyRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86087122
_cell_length_b 4.86087122
_cell_length_c 4.86087122
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbDyRh2
_chemical_formula_sum 'Tb1 Dy1 Rh2'
_cell_volume 81.21333546
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TbDyRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87431000
_cell_length_b 6.87431000
_cell_length_c 6.87431000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbDyRh2
_chemical_formula_sum 'Tb4 Dy4 Rh8'
_cell_volume 324.85334246
_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
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy4 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.806425307363105,
1.9844423657299932,
4.860871220000001
],
[
4.209637961044658,
2.976663548594989,
7.291306830000001
],
[
1.4032126536815523,
0.9922211828649962,
2.43043561
]
] |
[
[
4.209637961044657,
0,
2.4304356100000004
],
[
1.4032126536815526,
3.9688847314599847,
2.4304356100000004
],
[
0,
0,
4.86087122
]
] |
[
65,
66,
45,
45
] |
[
1,
1,
1
] | -0.860201
| 0
| 0.008076
| 225
| 225
|
[
"Dy",
"Rh",
"Tb"
] |
mp-1096
|
mp-1096
|
CeS
|
# generated using pymatgen
data_CeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01819085
_cell_length_b 4.01819085
_cell_length_c 4.01819085
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeS
_chemical_formula_sum 'Ce1 S1'
_cell_volume 45.87506410
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
S S1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68258000
_cell_length_b 5.68258000
_cell_length_c 5.68258000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeS
_chemical_formula_sum 'Ce4 S4'
_cell_volume 183.50025606
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.00000000 0.50000000 0.00000000 1.0
S S5 1 0.00000000 0.00000000 0.50000000 1.0
S S6 1 0.50000000 0.50000000 0.50000000 1.0
S S7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.319903568902791,
1.6404195452700376,
4.018190849999999
]
] |
[
[
3.479855353354187,
0,
2.0090954249999995
],
[
1.159951784451395,
3.280839090540074,
2.0090954249999995
],
[
0,
0,
4.01819085
]
] |
[
58,
16
] |
[
1,
1,
1
] | -2.297275
| 0
| 0
| 225
| 225
|
[
"Ce",
"S"
] |
mp-28044
|
mp-28044
|
TmCl3
|
# generated using pymatgen
data_TmCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13790598
_cell_length_b 7.13790598
_cell_length_c 7.13790581
_cell_angle_alpha 55.59854599
_cell_angle_beta 55.59854599
_cell_angle_gamma 55.59854835
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCl3
_chemical_formula_sum 'Tm2 Cl6'
_cell_volume 230.88786382
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Cl Cl2 1 0.75000000 0.39287700 0.10712300 1
Cl Cl3 1 0.10712300 0.75000000 0.39287700 1
Cl Cl4 1 0.60712300 0.89287700 0.25000000 1
Cl Cl5 1 0.89287700 0.25000000 0.60712300 1
Cl Cl6 1 0.25000000 0.60712300 0.89287700 1
Cl Cl7 1 0.39287700 0.10712300 0.75000000 1
|
# generated using pymatgen
data_TmCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65788783
_cell_length_b 6.65788783
_cell_length_c 18.04341707
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCl3
_chemical_formula_sum 'Tm6 Cl18'
_cell_volume 692.66360414
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.33333333 0.66666667 0.16666667 1.0
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm2 1 1.00000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.66666667 0.33333333 0.33333333 1.0
Tm Tm4 1 0.66666667 0.33333333 0.83333333 1.0
Tm Tm5 1 0.33333333 0.66666667 0.66666667 1.0
Cl Cl6 1 0.66666667 0.97621033 0.08333333 1.0
Cl Cl7 1 0.02378967 0.69045633 0.08333333 1.0
Cl Cl8 1 0.35712300 0.00000000 0.25000000 1.0
Cl Cl9 1 0.64287700 0.64287700 0.25000000 1.0
Cl Cl10 1 0.00000000 0.35712300 0.25000000 1.0
Cl Cl11 1 0.30954367 0.33333333 0.08333333 1.0
Cl Cl12 1 0.33333333 0.30954367 0.41666667 1.0
Cl Cl13 1 0.69045633 0.02378967 0.41666667 1.0
Cl Cl14 1 0.02378967 0.33333333 0.58333333 1.0
Cl Cl15 1 0.30954367 0.97621033 0.58333333 1.0
Cl Cl16 1 0.66666667 0.69045633 0.58333333 1.0
Cl Cl17 1 0.97621033 0.66666667 0.41666667 1.0
Cl Cl18 1 0.00000000 0.64287700 0.75000000 1.0
Cl Cl19 1 0.35712300 0.35712300 0.75000000 1.0
Cl Cl20 1 0.69045633 0.66666667 0.91666667 1.0
Cl Cl21 1 0.97621033 0.30954367 0.91666667 1.0
Cl Cl22 1 0.33333333 0.02378967 0.91666667 1.0
Cl Cl23 1 0.64287700 0.00000000 0.75000000 1.0
|
[
[
4.007842511329184,
2.7461441427506506,
6.674027902569808
],
[
0,
0,
0
],
[
3.9084949176611756,
4.119216214125976,
8.90214815549759
],
[
4.644875610581881,
0.5883503980077559,
8.014860554642029
],
[
6.549449272578465,
3.3344945407584063,
6.442088948854712
],
[
3.370809412076487,
4.903937887493545,
5.333195250497592
],
[
4.107190104997192,
1.373072071375325,
4.445907649642029
],
[
1.4662357500799037,
2.1577937447428948,
6.905966856284906
]
] |
[
[
5.889480233232249,
0,
3.1050749975698086
],
[
2.126204789426119,
5.492288285501301,
3.1050749975698086
],
[
0,
0,
7.13790581
]
] |
[
69,
69,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.705841
| 5.0228
| 0
| 167
| 167
|
[
"Tm",
"Cl"
] |
mp-1188954
|
mp-1188954
|
Ba3Ge5
|
# generated using pymatgen
data_Ba3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77279546
_cell_length_b 6.77279546
_cell_length_c 10.47586700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 100.33647437
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Ge5
_chemical_formula_sum 'Ba6 Ge10'
_cell_volume 472.73735156
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65238600 0.65238600 0.25000000 1
Ba Ba1 1 0.34761400 0.34761400 0.75000000 1
Ba Ba2 1 0.21010600 0.78989400 0.50000000 1
Ba Ba3 1 0.21010600 0.78989400 0.00000000 1
Ba Ba4 1 0.78989400 0.21010600 0.50000000 1
Ba Ba5 1 0.78989400 0.21010600 0.00000000 1
Ge Ge6 1 0.46298600 0.10443600 0.25000000 1
Ge Ge7 1 0.89556400 0.53701400 0.75000000 1
Ge Ge8 1 0.53701400 0.89556400 0.75000000 1
Ge Ge9 1 0.10443600 0.46298600 0.25000000 1
Ge Ge10 1 0.06767400 0.06767400 0.25000000 1
Ge Ge11 1 0.93232600 0.93232600 0.75000000 1
Ge Ge12 1 0.29793100 0.29793100 0.42893900 1
Ge Ge13 1 0.70206900 0.70206900 0.57106100 1
Ge Ge14 1 0.29793100 0.29793100 0.07106100 1
Ge Ge15 1 0.70206900 0.70206900 0.92893900 1
|
# generated using pymatgen
data_Ba3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67643200
_cell_length_b 10.40204600
_cell_length_c 10.47586700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Ge5
_chemical_formula_sum 'Ba12 Ge20'
_cell_volume 945.47470382
_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 0.65238600 0.00000000 0.25000000 1.0
Ba Ba1 1 0.34761400 0.00000000 0.75000000 1.0
Ba Ba2 1 0.50000000 0.71010600 0.50000000 1.0
Ba Ba3 1 0.50000000 0.71010600 0.00000000 1.0
Ba Ba4 1 0.50000000 0.28989400 0.50000000 1.0
Ba Ba5 1 0.50000000 0.28989400 0.00000000 1.0
Ba Ba6 1 0.15238600 0.50000000 0.25000000 1.0
Ba Ba7 1 0.84761400 0.50000000 0.75000000 1.0
Ba Ba8 1 0.00000000 0.21010600 0.50000000 1.0
Ba Ba9 1 0.00000000 0.21010600 0.00000000 1.0
Ba Ba10 1 0.00000000 0.78989400 0.50000000 1.0
Ba Ba11 1 0.00000000 0.78989400 0.00000000 1.0
Ge Ge12 1 0.28371100 0.17927500 0.25000000 1.0
Ge Ge13 1 0.71628900 0.17927500 0.75000000 1.0
Ge Ge14 1 0.71628900 0.82072500 0.75000000 1.0
Ge Ge15 1 0.28371100 0.82072500 0.25000000 1.0
Ge Ge16 1 0.06767400 0.00000000 0.25000000 1.0
Ge Ge17 1 0.93232600 0.00000000 0.75000000 1.0
Ge Ge18 1 0.29793100 0.00000000 0.42893900 1.0
Ge Ge19 1 0.70206900 0.00000000 0.57106100 1.0
Ge Ge20 1 0.29793100 0.00000000 0.07106100 1.0
Ge Ge21 1 0.70206900 0.00000000 0.92893900 1.0
Ge Ge22 1 0.78371100 0.67927500 0.25000000 1.0
Ge Ge23 1 0.21628900 0.67927500 0.75000000 1.0
Ge Ge24 1 0.21628900 0.32072500 0.75000000 1.0
Ge Ge25 1 0.78371100 0.32072500 0.25000000 1.0
Ge Ge26 1 0.56767400 0.50000000 0.25000000 1.0
Ge Ge27 1 0.43232600 0.50000000 0.75000000 1.0
Ge Ge28 1 0.79793100 0.50000000 0.42893900 1.0
Ge Ge29 1 0.20206900 0.50000000 0.57106100 1.0
Ge Ge30 1 0.79793100 0.50000000 0.07106100 1.0
Ge Ge31 1 0.20206900 0.50000000 0.92893900 1.0
|
[
[
3.625676170245327,
4.346769536253512,
7.85690025
],
[
1.9318866380389201,
2.3161103174734405,
2.6189667500000002
],
[
5.09446282555985,
1.3999110345471553,
5.2379335
],
[
5.09446282555985,
1.3999110345471553,
10.475867
],
[
0.4630999827243972,
5.262968819179798,
5.2379335
],
[
0.4630999827243972,
5.262968819179798,
10.475867
],
[
0.14468796217329039,
3.0848200919576274,
7.85690025
],
[
2.5487673666552735,
5.967035333323125,
2.6189667500000002
],
[
5.412874846110958,
3.5780597617693255,
2.6189667500000002
],
[
3.0087954416289744,
0.6958445204038282,
7.85690025
],
[
0.37610250548782814,
0.4509037312211178,
7.85690025
],
[
5.1814603027964194,
6.211976122505836,
2.6189667500000007
],
[
1.655770245034934,
1.985078457700725,
5.982359084887
],
[
3.901792563249314,
4.677801396026228,
4.493507915113
],
[
1.655770245034934,
1.985078457700725,
9.731441415112998
],
[
3.901792563249314,
4.677801396026228,
0.7444255848869998
]
] |
[
[
6.77279546,
0,
4.147141140684363e-16
],
[
-1.2152326517157532,
6.662879853726953,
4.147141140684363e-16
],
[
0,
0,
10.475867
]
] |
[
56,
56,
56,
56,
56,
56,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.549405
| 0
| 0
| 63
| 63
|
[
"Ba",
"Ge"
] |
mp-1206585
|
mp-1206585
|
Ce2InAu2
|
# generated using pymatgen
data_Ce2InAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09176500
_cell_length_b 8.09176500
_cell_length_c 3.88779400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2InAu2
_chemical_formula_sum 'Ce4 In2 Au4'
_cell_volume 254.55976906
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67461600 0.17461600 0.50000000 1
Ce Ce1 1 0.32538400 0.82538400 0.50000000 1
Ce Ce2 1 0.17461600 0.32538400 0.50000000 1
Ce Ce3 1 0.82538400 0.67461600 0.50000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Au Au6 1 0.12720800 0.62720800 0.00000000 1
Au Au7 1 0.87279200 0.37279200 0.00000000 1
Au Au8 1 0.62720800 0.87279200 0.00000000 1
Au Au9 1 0.37279200 0.12720800 0.00000000 1
|
# generated using pymatgen
data_Ce2InAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09176500
_cell_length_b 8.09176500
_cell_length_c 3.88779400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2InAu2
_chemical_formula_sum 'Ce4 In2 Au4'
_cell_volume 254.55976906
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17461600 0.67461600 0.50000000 1.0
Ce Ce1 1 0.82538400 0.32538400 0.50000000 1.0
Ce Ce2 1 0.32538400 0.17461600 0.50000000 1.0
Ce Ce3 1 0.67461600 0.82538400 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Au Au6 1 0.62720800 0.12720800 0.00000000 1.0
Au Au7 1 0.37279200 0.87279200 0.00000000 1.0
Au Au8 1 0.87279200 0.62720800 0.00000000 1.0
Au Au9 1 0.12720800 0.37279200 0.00000000 1.0
|
[
[
1.9438969999999995,
5.45883413724,
1.4129516372400004
],
[
1.9438970000000002,
2.6329308627600003,
6.678813362760001
],
[
1.943897,
1.41295163724,
2.6329308627600003
],
[
1.9438969999999995,
6.678813362760001,
5.458834137240001
],
[
0,
0,
0
],
[
-2.477388526675646e-16,
4.0458825,
4.0458825
],
[
-6.302872794027103e-17,
1.02933724212,
5.075219742120001
],
[
-4.324489773948581e-16,
7.062427757880002,
3.0165452578800007
],
[
-3.107675806078356e-16,
5.07521974212,
7.062427757880002
],
[
-1.8471012472729347e-16,
3.0165452578800003,
1.0293372421200002
]
] |
[
[
3.887794,
0,
2.3805872389221427e-16
],
[
-4.954777053351292e-16,
8.091765,
4.954777053351292e-16
],
[
0,
0,
8.091765
]
] |
[
58,
58,
58,
58,
49,
49,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.67061
| 0
| 0
| 127
| 127
|
[
"Au",
"Ce",
"In"
] |
mp-865931
|
mp-865931
|
Ti2TcPd
|
# generated using pymatgen
data_Ti2TcPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42939607
_cell_length_b 4.42939607
_cell_length_c 4.42939607
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2TcPd
_chemical_formula_sum 'Ti2 Tc1 Pd1'
_cell_volume 61.44952796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.25000000 0.25000000 1
Ti Ti1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ti2TcPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26411200
_cell_length_b 6.26411200
_cell_length_c 6.26411200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2TcPd
_chemical_formula_sum 'Ti8 Tc4 Pd4'
_cell_volume 245.79811129
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti1 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti2 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti3 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti4 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti5 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc8 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc9 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc10 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc11 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.835969520042956,
2.71244006004728,
6.6440941050000015
],
[
1.2786565066809852,
0.9041466866824263,
2.214698035
],
[
0,
0,
0
],
[
2.5573130133619713,
1.808293373364853,
4.42939607
]
] |
[
[
3.8359695200429558,
0,
2.2146980350000005
],
[
1.2786565066809854,
3.616586746729707,
2.2146980350000005
],
[
0,
0,
4.42939607
]
] |
[
22,
22,
43,
46
] |
[
1,
1,
1
] | -0.544904
| 0
| 0
| 225
| 225
|
[
"Ti",
"Tc",
"Pd"
] |
mp-989639
|
mp-989639
|
Cs2KInF6
|
# generated using pymatgen
data_Cs2KInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68406261
_cell_length_b 6.68406261
_cell_length_c 6.68406261
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KInF6
_chemical_formula_sum 'Cs2 K1 In1 F6'
_cell_volume 211.15750936
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.22398500 0.77601500 0.77601500 1
F F5 1 0.22398500 0.77601500 0.22398500 1
F F6 1 0.77601500 0.22398500 0.77601500 1
F F7 1 0.77601500 0.77601500 0.22398500 1
F F8 1 0.22398500 0.22398500 0.77601500 1
F F9 1 0.77601500 0.22398500 0.22398500 1
|
# generated using pymatgen
data_Cs2KInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45269199
_cell_length_b 9.45269199
_cell_length_c 9.45269199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KInF6
_chemical_formula_sum 'Cs8 K4 In4 F24'
_cell_volume 844.63003607
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.77601500 0.00000000 1.0
F F17 1 0.00000000 0.50000000 0.72398500 1.0
F F18 1 0.00000000 0.50000000 0.27601500 1.0
F F19 1 0.77601500 0.00000000 0.00000000 1.0
F F20 1 0.72398500 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.22398500 0.00000000 1.0
F F22 1 0.00000000 0.27601500 0.50000000 1.0
F F23 1 0.00000000 0.00000000 0.22398500 1.0
F F24 1 0.00000000 0.00000000 0.77601500 1.0
F F25 1 0.77601500 0.50000000 0.50000000 1.0
F F26 1 0.72398500 0.00000000 0.50000000 1.0
F F27 1 0.00000000 0.72398500 0.50000000 1.0
F F28 1 0.50000000 0.77601500 0.50000000 1.0
F F29 1 0.50000000 0.50000000 0.22398500 1.0
F F30 1 0.50000000 0.50000000 0.77601500 1.0
F F31 1 0.27601500 0.00000000 0.50000000 1.0
F F32 1 0.22398500 0.50000000 0.50000000 1.0
F F33 1 0.50000000 0.22398500 0.50000000 1.0
F F34 1 0.50000000 0.27601500 0.00000000 1.0
F F35 1 0.50000000 0.00000000 0.72398500 1.0
F F36 1 0.50000000 0.00000000 0.27601500 1.0
F F37 1 0.27601500 0.50000000 0.00000000 1.0
F F38 1 0.22398500 0.00000000 0.00000000 1.0
F F39 1 0.50000000 0.72398500 0.00000000 1.0
|
[
[
5.788568020745719,
4.0931357008288884,
10.026093914999999
],
[
1.9295226735819064,
1.364378566942963,
3.342031305000001
],
[
3.859045347163813,
2.7287571338859253,
6.68406261
],
[
0,
0,
0
],
[
4.924199748661233,
1.2224013332668775,
8.52896415129915
],
[
2.7938909456663934,
4.235112934504973,
8.52896415129915
],
[
4.924199748661234,
1.2224013332668782,
4.83916106870085
],
[
5.989354150158653,
4.235112934504973,
6.68406261
],
[
1.7287365441689737,
1.2224013332668782,
6.68406261
],
[
2.7938909456663934,
4.235112934504974,
4.839161068700851
]
] |
[
[
5.7885680207457195,
0,
3.342031304999999
],
[
1.9295226735819062,
5.457514267771852,
3.3420313050000003
],
[
0,
0,
6.68406261
]
] |
[
55,
55,
19,
49,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.015724
| 5.6114
| 0
| 225
| 225
|
[
"Cs",
"F",
"In",
"K"
] |
mp-2396
|
mp-2396
|
HoCo2
|
# generated using pymatgen
data_HoCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06482768
_cell_length_b 5.06482768
_cell_length_c 5.06482768
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCo2
_chemical_formula_sum 'Ho2 Co4'
_cell_volume 91.87112296
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.62500000 0.62500000 0.12500000 1
Co Co3 1 0.62500000 0.12500000 0.62500000 1
Co Co4 1 0.12500000 0.62500000 0.62500000 1
Co Co5 1 0.62500000 0.62500000 0.62500000 1
|
# generated using pymatgen
data_HoCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16274800
_cell_length_b 7.16274800
_cell_length_c 7.16274800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCo2
_chemical_formula_sum 'Ho8 Co16'
_cell_volume 367.48449124
_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
Ho Ho0 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho1 1 0.50000000 0.00000000 0.00000000 1.0
Ho Ho2 1 0.25000000 0.75000000 0.25000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho4 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho7 1 0.00000000 0.50000000 0.00000000 1.0
Co Co8 1 0.12500000 0.87500000 0.87500000 1.0
Co Co9 1 0.37500000 0.37500000 0.12500000 1.0
Co Co10 1 0.37500000 0.62500000 0.87500000 1.0
Co Co11 1 0.12500000 0.12500000 0.12500000 1.0
Co Co12 1 0.12500000 0.37500000 0.37500000 1.0
Co Co13 1 0.37500000 0.87500000 0.62500000 1.0
Co Co14 1 0.37500000 0.12500000 0.37500000 1.0
Co Co15 1 0.12500000 0.62500000 0.62500000 1.0
Co Co16 1 0.62500000 0.87500000 0.37500000 1.0
Co Co17 1 0.87500000 0.37500000 0.62500000 1.0
Co Co18 1 0.87500000 0.62500000 0.37500000 1.0
Co Co19 1 0.62500000 0.12500000 0.62500000 1.0
Co Co20 1 0.62500000 0.37500000 0.87500000 1.0
Co Co21 1 0.87500000 0.87500000 0.12500000 1.0
Co Co22 1 0.87500000 0.12500000 0.87500000 1.0
Co Co23 1 0.62500000 0.62500000 0.12500000 1.0
|
[
[
4.386269436670601,
3.10156086278108,
7.597241519999999
],
[
0,
0,
0
],
[
2.924179624447068,
3.618487673244594,
5.064827679999999
],
[
2.1931347183353003,
1.5507804313905402,
3.7986207599999986
],
[
2.1931347183353003,
1.5507804313905402,
6.331034599999999
],
[
4.386269436670601,
1.5507804313905402,
5.064827679999998
]
] |
[
[
4.386269436670601,
0,
2.5324138399999994
],
[
1.462089812223533,
4.135414483708107,
2.5324138399999994
],
[
0,
0,
5.06482768
]
] |
[
67,
67,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.223408
| 0
| 0
| 227
| 227
|
[
"Ho",
"Co"
] |
mp-1213249
|
mp-1213249
|
Er5Ni2Bi
|
# generated using pymatgen
data_Er5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64513130
_cell_length_b 8.64513130
_cell_length_c 8.64513130
_cell_angle_alpha 128.01404106
_cell_angle_beta 128.01404106
_cell_angle_gamma 76.60228326
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Ni2Bi
_chemical_formula_sum 'Er10 Ni4 Bi2'
_cell_volume 389.56464190
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Er Er1 1 0.50000000 0.50000000 0.00000000 1
Er Er2 1 0.79110300 0.29110300 0.81478800 1
Er Er3 1 0.20889700 0.70889700 0.18521200 1
Er Er4 1 0.47631400 0.97631400 0.18521200 1
Er Er5 1 0.29110300 0.47631400 0.50000000 1
Er Er6 1 0.02368600 0.20889700 0.50000000 1
Er Er7 1 0.52368600 0.02368600 0.81478800 1
Er Er8 1 0.70889700 0.52368600 0.50000000 1
Er Er9 1 0.97631400 0.79110300 0.50000000 1
Ni Ni10 1 0.12868900 0.62868900 0.75737900 1
Ni Ni11 1 0.87131100 0.37131100 0.24262100 1
Ni Ni12 1 0.62868900 0.87131100 0.50000000 1
Ni Ni13 1 0.37131100 0.12868900 0.50000000 1
Bi Bi14 1 0.25000000 0.25000000 0.00000000 1
Bi Bi15 1 0.75000000 0.75000000 0.00000000 1
|
# generated using pymatgen
data_Er5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57764800
_cell_length_b 7.57764800
_cell_length_c 13.56877600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Ni2Bi
_chemical_formula_sum 'Er20 Ni8 Bi4'
_cell_volume 779.12928465
_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 0.50000000 1.0
Er Er1 1 0.50000000 0.50000000 0.50000000 1.0
Er Er2 1 0.65739400 0.15739400 0.36629100 1.0
Er Er3 1 0.84260600 0.34260600 0.13370900 1.0
Er Er4 1 0.34260600 0.84260600 0.36629100 1.0
Er Er5 1 0.15739400 0.34260600 0.36629100 1.0
Er Er6 1 0.65739400 0.84260600 0.13370900 1.0
Er Er7 1 0.15739400 0.65739400 0.13370900 1.0
Er Er8 1 0.34260600 0.15739400 0.13370900 1.0
Er Er9 1 0.84260600 0.65739400 0.36629100 1.0
Er Er10 1 0.50000000 0.50000000 0.00000000 1.0
Er Er11 1 0.00000000 0.00000000 0.00000000 1.0
Er Er12 1 0.15739400 0.65739400 0.86629100 1.0
Er Er13 1 0.34260600 0.84260600 0.63370900 1.0
Er Er14 1 0.84260600 0.34260600 0.86629100 1.0
Er Er15 1 0.65739400 0.84260600 0.86629100 1.0
Er Er16 1 0.15739400 0.34260600 0.63370900 1.0
Er Er17 1 0.65739400 0.15739400 0.63370900 1.0
Er Er18 1 0.84260600 0.65739400 0.63370900 1.0
Er Er19 1 0.34260600 0.15739400 0.86629100 1.0
Ni Ni20 1 0.62868950 0.12868950 0.00000000 1.0
Ni Ni21 1 0.87131050 0.37131050 0.50000000 1.0
Ni Ni22 1 0.62868950 0.87131050 0.50000000 1.0
Ni Ni23 1 0.37131050 0.12868950 0.50000000 1.0
Ni Ni24 1 0.12868950 0.62868950 0.50000000 1.0
Ni Ni25 1 0.37131050 0.87131050 0.00000000 1.0
Ni Ni26 1 0.12868950 0.37131050 0.00000000 1.0
Ni Ni27 1 0.87131050 0.62868950 0.00000000 1.0
Bi Bi28 1 0.00000000 0.00000000 0.25000000 1.0
Bi Bi29 1 0.50000000 0.50000000 0.25000000 1.0
Bi Bi30 1 0.50000000 0.50000000 0.75000000 1.0
Bi Bi31 1 0.00000000 0.00000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.595950829540846,
3.3079381311532376,
-3.320987690164351
],
[
3.8074244051571084,
6.459179233033748,
-3.5577096993876456
],
[
1.384477253924583,
0.156697029272729,
5.560865619058943
],
[
2.7728800198912325,
1.9258948117099397,
-0.2367326575182166
],
[
0.701753035152128,
5.233839558739439,
-1.2821377273595065
],
[
-0.6866497308145209,
3.4646417763022286,
4.5154605492176545
],
[
2.41902163919046,
4.689981450596536,
2.2398885771895145
],
[
4.490148623929564,
1.3820367035670365,
3.2852936470308034
],
[
5.878551389896214,
3.151234486004247,
-2.512304629546357
],
[
0.275276523275002,
2.4565410149570175,
6.984632130779259
],
[
4.916625135806688,
4.159335247349459,
-4.98147621110796
],
[
4.073716575657939,
0.8513905003199592,
-2.5152430148116927
],
[
1.1181850834237521,
5.764485761986517,
-4.12673236551701
],
[
1.297975414770423,
1.6539690655766188,
2.662071804917824
],
[
3.8939262443112685,
4.961907196729857,
-0.6589158852465271
]
] |
[
[
6.811151886104752,
0,
-3.3209876901851434
],
[
-1.6192502270230598,
6.615876262306475,
-3.320987690143559
],
[
0,
0,
8.6451313
]
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
28,
28,
28,
28,
83,
83
] |
[
1,
1,
1
] | -0.466814
| 0
| 0
| 140
| 140
|
[
"Bi",
"Er",
"Ni"
] |
mp-989568
|
mp-989568
|
Cs2NaMgF6
|
# generated using pymatgen
data_Cs2NaMgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27349096
_cell_length_b 6.27349096
_cell_length_c 6.27349096
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaMgF6
_chemical_formula_sum 'Cs2 Na1 Mg1 F6'
_cell_volume 174.58737365
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.27106600 0.72893400 0.72893400 1
F F5 1 0.27106600 0.72893400 0.27106600 1
F F6 1 0.72893400 0.27106600 0.72893400 1
F F7 1 0.72893400 0.72893400 0.27106600 1
F F8 1 0.27106600 0.27106600 0.72893400 1
F F9 1 0.72893400 0.27106600 0.27106600 1
|
# generated using pymatgen
data_Cs2NaMgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87205600
_cell_length_b 8.87205600
_cell_length_c 8.87205600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaMgF6
_chemical_formula_sum 'Cs8 Na4 Mg4 F24'
_cell_volume 698.34949439
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Na Na8 1 0.00000000 0.00000000 0.00000000 1.0
Na Na9 1 0.00000000 0.50000000 0.50000000 1.0
Na Na10 1 0.50000000 0.00000000 0.50000000 1.0
Na Na11 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg12 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg13 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg14 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.00000000 0.72893400 0.00000000 1.0
F F17 1 0.00000000 0.50000000 0.77106600 1.0
F F18 1 0.00000000 0.50000000 0.22893400 1.0
F F19 1 0.72893400 0.00000000 0.00000000 1.0
F F20 1 0.77106600 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.27106600 0.00000000 1.0
F F22 1 0.00000000 0.22893400 0.50000000 1.0
F F23 1 0.00000000 0.00000000 0.27106600 1.0
F F24 1 0.00000000 0.00000000 0.72893400 1.0
F F25 1 0.72893400 0.50000000 0.50000000 1.0
F F26 1 0.77106600 0.00000000 0.50000000 1.0
F F27 1 0.00000000 0.77106600 0.50000000 1.0
F F28 1 0.50000000 0.72893400 0.50000000 1.0
F F29 1 0.50000000 0.50000000 0.27106600 1.0
F F30 1 0.50000000 0.50000000 0.72893400 1.0
F F31 1 0.22893400 0.00000000 0.50000000 1.0
F F32 1 0.27106600 0.50000000 0.50000000 1.0
F F33 1 0.50000000 0.27106600 0.50000000 1.0
F F34 1 0.50000000 0.22893400 0.00000000 1.0
F F35 1 0.50000000 0.00000000 0.77106600 1.0
F F36 1 0.50000000 0.00000000 0.22893400 1.0
F F37 1 0.22893400 0.50000000 0.00000000 1.0
F F38 1 0.27106600 0.00000000 0.00000000 1.0
F F39 1 0.50000000 0.77106600 0.00000000 1.0
|
[
[
5.4330025417720265,
3.8417129394907477,
9.41023644
],
[
1.8110008472573442,
1.2805709798302491,
3.1367454800000023
],
[
0,
0,
0
],
[
3.622001694514685,
2.5611419596604983,
6.273490960000001
],
[
4.451201030446709,
1.3884770128746649,
7.709706339436641
],
[
2.792802358582659,
3.7338069064463313,
7.70970633943664
],
[
4.4512010304467085,
1.388477012874666,
4.837275580563361
],
[
5.280400366378733,
3.7338069064463313,
6.273490960000002
],
[
1.9636030226506347,
1.3884770128746655,
6.273490960000001
],
[
2.7928023585826596,
3.733806906446332,
4.837275580563362
]
] |
[
[
5.433002541772026,
0,
3.136745480000001
],
[
1.8110008472573418,
5.122283919320997,
3.1367454800000005
],
[
0,
0,
6.273490959999999
]
] |
[
55,
55,
11,
12,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.967959
| 0
| 0
| 225
| 225
|
[
"Cs",
"Na",
"Mg",
"F"
] |
mp-1183524
|
mp-1183524
|
Bi2O3
|
# generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98913407
_cell_length_b 5.98913407
_cell_length_c 5.98913348
_cell_angle_alpha 64.39085246
_cell_angle_beta 64.39085246
_cell_angle_gamma 64.39085500
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2O3
_chemical_formula_sum 'Bi4 O6'
_cell_volume 166.54867906
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.86401100 0.86401100 0.86401100 1
Bi Bi1 1 0.63598900 0.63598900 0.63598900 1
Bi Bi2 1 0.36401100 0.36401100 0.36401100 1
Bi Bi3 1 0.13598900 0.13598900 0.13598900 1
O O4 1 0.50526400 0.99473600 0.25000000 1
O O5 1 0.25000000 0.50526400 0.99473600 1
O O6 1 0.99473600 0.25000000 0.50526400 1
O O7 1 0.00526400 0.75000000 0.49473600 1
O O8 1 0.75000000 0.49473600 0.00526400 1
O O9 1 0.49473600 0.00526400 0.75000000 1
|
# generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38212573
_cell_length_b 6.38212573
_cell_length_c 14.16449568
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2O3
_chemical_formula_sum 'Bi12 O18'
_cell_volume 499.64605124
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.33333333 0.66666667 0.53067767 1.0
Bi Bi1 1 0.33333333 0.66666667 0.30265567 1.0
Bi Bi2 1 0.33333333 0.66666667 0.03067767 1.0
Bi Bi3 1 0.33333333 0.66666667 0.80265567 1.0
Bi Bi4 1 0.00000000 0.00000000 0.86401100 1.0
Bi Bi5 1 1.00000000 0.00000000 0.63598900 1.0
Bi Bi6 1 0.00000000 0.00000000 0.36401100 1.0
Bi Bi7 1 0.00000000 0.00000000 0.13598900 1.0
Bi Bi8 1 0.66666667 0.33333333 0.19734433 1.0
Bi Bi9 1 0.66666667 0.33333333 0.96932233 1.0
Bi Bi10 1 0.66666667 0.33333333 0.69734433 1.0
Bi Bi11 1 0.66666667 0.33333333 0.46932233 1.0
O O12 1 0.25526400 0.00000000 0.25000000 1.0
O O13 1 0.00000000 0.25526400 0.25000000 1.0
O O14 1 0.74473600 0.74473600 0.25000000 1.0
O O15 1 0.92193067 0.58859733 0.08333333 1.0
O O16 1 0.66666667 0.07806933 0.08333333 1.0
O O17 1 0.41140267 0.33333333 0.08333333 1.0
O O18 1 0.92193067 0.33333333 0.58333333 1.0
O O19 1 0.66666667 0.58859733 0.58333333 1.0
O O20 1 0.41140267 0.07806933 0.58333333 1.0
O O21 1 0.58859733 0.92193067 0.41666667 1.0
O O22 1 0.33333333 0.41140267 0.41666667 1.0
O O23 1 0.07806933 0.66666667 0.41666667 1.0
O O24 1 0.58859733 0.66666667 0.91666667 1.0
O O25 1 0.33333333 0.92193067 0.91666667 1.0
O O26 1 0.07806933 0.41140267 0.91666667 1.0
O O27 1 0.25526400 0.25526400 0.75000000 1.0
O O28 1 0.00000000 0.74473600 0.75000000 1.0
O O29 1 0.74473600 0.00000000 0.75000000 1.0
|
[
[
0.9560942925128961,
0.7002035010584321,
1.5185207639579898
],
[
2.559242582208208,
1.8742823068320305,
4.0647277486349
],
[
4.471431167234003,
3.2746893089488966,
7.101769276550879
],
[
6.074579456929314,
4.448768114722495,
9.64797626122779
],
[
0.8347955067048297,
2.5473816213049925,
5.786190996296444
],
[
3.8943799212957324,
3.8617287118356955,
3.253752193528903
],
[
4.059166758802201,
0.02710418658547104,
4.918178091656875
],
[
2.971506990640009,
5.121867429195457,
6.2483189335289016
],
[
3.136293828146478,
1.2872429039452324,
7.912744831656875
],
[
6.19587824273738,
2.6015899944759346,
5.3803060288893345
]
] |
[
[
5.400782682971062,
0,
2.588681772592889
],
[
1.629891066471148,
5.148971615780927,
2.588681772592889
],
[
0,
0,
5.98913348
]
] |
[
83,
83,
83,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.612866
| 2.1231
| 0.028861
| 167
| 167
|
[
"Bi",
"O"
] |
mp-1214424
|
mp-1214424
|
BaNa3(PO4)2
|
# generated using pymatgen
data_BaNa3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62273941
_cell_length_b 5.62273941
_cell_length_c 7.13822300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999308
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNa3(PO4)2
_chemical_formula_sum 'Ba1 Na3 P2 O8'
_cell_volume 195.44145455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 0.33333300 0.66666700 0.66887100 1
Na Na2 1 0.66666700 0.33333300 0.33112900 1
Na Na3 1 0.00000000 0.00000000 0.50000000 1
P P4 1 0.33333300 0.66666700 0.22071900 1
P P5 1 0.66666700 0.33333300 0.77928100 1
O O6 1 0.33333300 0.66666700 0.00354700 1
O O7 1 0.66666700 0.33333300 0.99645300 1
O O8 1 0.18405600 0.81594400 0.29783400 1
O O9 1 0.81594400 0.18405600 0.70216600 1
O O10 1 0.18405600 0.36811200 0.29783400 1
O O11 1 0.81594400 0.63188800 0.70216600 1
O O12 1 0.63188800 0.81594400 0.29783400 1
O O13 1 0.36811200 0.18405600 0.70216600 1
|
# generated using pymatgen
data_BaNa3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62273941
_cell_length_b 5.62273941
_cell_length_c 7.13822300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNa3(PO4)2
_chemical_formula_sum 'Ba1 Na3 P2 O8'
_cell_volume 195.44144078
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 0.33333333 0.66666667 0.66887100 1.0
Na Na2 1 0.66666667 0.33333333 0.33112900 1.0
Na Na3 1 0.00000000 0.00000000 0.50000000 1.0
P P4 1 0.33333333 0.66666667 0.22071900 1.0
P P5 1 0.66666667 0.33333333 0.77928100 1.0
O O6 1 0.33333333 0.66666667 0.00354700 1.0
O O7 1 0.66666667 0.33333333 0.99645300 1.0
O O8 1 0.18405600 0.81594400 0.29783400 1.0
O O9 1 0.81594400 0.18405600 0.70216600 1.0
O O10 1 0.18405600 0.36811200 0.29783400 1.0
O O11 1 0.81594400 0.63188800 0.70216600 1.0
O O12 1 0.63188800 0.81594400 0.29783400 1.0
O O13 1 0.36811200 0.18405600 0.70216600 1.0
|
[
[
0,
0,
0
],
[
2.811369999057355,
1.6231449993819407,
2.3636726437670013
],
[
8.797629298711636e-17,
3.246289998763882,
4.774550356233001
],
[
0,
0,
3.5691115
],
[
2.811369999057355,
1.6231449993819407,
5.5626815576630015
],
[
8.797629298711636e-17,
3.246289998763882,
1.575541442337
],
[
2.811369999057355,
1.6231449993819407,
7.112903723019001
],
[
8.797629298711636e-17,
3.246289998763882,
0.025319276981000522
],
[
2.811369999057355,
3.076937542108367,
5.012217491018002
],
[
6.68096108706395e-16,
1.792497456037455,
2.126005508982
],
[
4.070391448475209,
0.8962487280187276,
5.012217491018001
],
[
-1.2590214494178538,
3.9731862701270946,
2.1260055089820007
],
[
1.552348549639502,
0.8962487280187275,
5.012217491018001
],
[
1.2590214494178535,
3.9731862701270946,
2.1260055089820007
]
] |
[
[
5.622739998114711,
0,
1.5927926085340011e-15
],
[
-2.8113699990573555,
4.869434998145822,
3.442934910448089e-16
],
[
0,
0,
7.138223
]
] |
[
56,
11,
11,
11,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.68439
| 0
| 0.030978
| 164
| 164
|
[
"Ba",
"Na",
"O",
"P"
] |
mp-572929
|
mp-572929
|
U2Cu2As3O
|
# generated using pymatgen
data_U2Cu2As3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90872400
_cell_length_b 3.90872400
_cell_length_c 17.98260500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Cu2As3O
_chemical_formula_sum 'U4 Cu4 As6 O2'
_cell_volume 274.74045659
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.00000000 0.62575000 1
U U1 1 0.50000000 0.00000000 0.07021200 1
U U2 1 0.00000000 0.50000000 0.92978800 1
U U3 1 0.00000000 0.50000000 0.37425000 1
Cu Cu4 1 0.00000000 0.00000000 0.76893800 1
Cu Cu5 1 0.50000000 0.50000000 0.76893800 1
Cu Cu6 1 0.00000000 0.00000000 0.23106200 1
Cu Cu7 1 0.50000000 0.50000000 0.23106200 1
As As8 1 0.00000000 0.50000000 0.14858600 1
As As9 1 0.00000000 0.50000000 0.67699800 1
As As10 1 0.50000000 0.00000000 0.32300200 1
As As11 1 0.50000000 0.00000000 0.85141400 1
As As12 1 0.50000000 0.50000000 0.50000000 1
As As13 1 0.00000000 0.00000000 0.50000000 1
O O14 1 0.50000000 0.50000000 0.00000000 1
O O15 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_U2Cu2As3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90872400
_cell_length_b 3.90872400
_cell_length_c 17.98260500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Cu2As3O
_chemical_formula_sum 'U4 Cu4 As6 O2'
_cell_volume 274.74045659
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.00000000 0.62575000 1.0
U U1 1 0.50000000 0.00000000 0.07021200 1.0
U U2 1 0.00000000 0.50000000 0.92978800 1.0
U U3 1 0.00000000 0.50000000 0.37425000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.76893800 1.0
Cu Cu5 1 0.50000000 0.50000000 0.76893800 1.0
Cu Cu6 1 0.00000000 0.00000000 0.23106200 1.0
Cu Cu7 1 0.50000000 0.50000000 0.23106200 1.0
As As8 1 0.00000000 0.50000000 0.14858600 1.0
As As9 1 0.00000000 0.50000000 0.67699800 1.0
As As10 1 0.50000000 0.00000000 0.32300200 1.0
As As11 1 0.50000000 0.00000000 0.85141400 1.0
As As12 1 0.50000000 0.50000000 0.50000000 1.0
As As13 1 0.00000000 0.00000000 0.50000000 1.0
O O14 1 0.50000000 0.50000000 0.00000000 1.0
O O15 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.954362,
0,
11.25261507875
],
[
1.954362,
0,
1.26259466226
],
[
-1.1967015838376097e-16,
1.954362,
16.72001033774
],
[
-1.1967015838376097e-16,
1.954362,
6.7299899212500005
],
[
0,
0,
13.82750832349
],
[
1.9543619999999997,
1.954362,
13.827508323490001
],
[
0,
0,
4.1550966765099995
],
[
1.9543619999999997,
1.954362,
4.15509667651
],
[
-1.1967015838376097e-16,
1.954362,
2.67196334653
],
[
-1.1967015838376097e-16,
1.954362,
12.174187619789999
],
[
1.954362,
0,
5.80841738021
],
[
1.954362,
0,
15.31064165347
],
[
1.9543619999999997,
1.954362,
8.9913025
],
[
0,
0,
8.9913025
],
[
1.9543619999999997,
1.954362,
2.3934031676752194e-16
],
[
0,
0,
0
]
] |
[
[
3.908724,
0,
2.3934031676752194e-16
],
[
-2.3934031676752194e-16,
3.908724,
2.3934031676752194e-16
],
[
0,
0,
17.982605
]
] |
[
92,
92,
92,
92,
29,
29,
29,
29,
33,
33,
33,
33,
33,
33,
8,
8
] |
[
1,
1,
1
] | -1.0559
| 0
| 0.01804
| 129
| 129
|
[
"As",
"Cu",
"O",
"U"
] |
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