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-672191
|
mp-672191
|
CeInAg2
|
# generated using pymatgen
data_CeInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05060211
_cell_length_b 5.05060211
_cell_length_c 5.05060211
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeInAg2
_chemical_formula_sum 'Ce1 In1 Ag2'
_cell_volume 91.09918031
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CeInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14263000
_cell_length_b 7.14263000
_cell_length_c 7.14263000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeInAg2
_chemical_formula_sum 'Ce4 In4 Ag8'
_cell_volume 364.39672155
_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
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
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.9159664877781903,
2.0618996772206795,
5.050602109999999
],
[
0,
0,
0
],
[
1.4579832438890956,
1.0309498386103393,
2.525301055
],
[
4.373949731667286,
3.0928495158310185,
7.575903164999999
]
] |
[
[
4.373949731667286,
0,
2.525301055
],
[
1.4579832438890956,
4.123799354441357,
2.525301055
],
[
0,
0,
5.050602109999999
]
] |
[
58,
49,
47,
47
] |
[
1,
1,
1
] | -0.275159
| 0
| 0
| 225
| 225
|
[
"Ag",
"Ce",
"In"
] |
mp-755824
|
mp-755824
|
Li5Fe2Ni3O10
|
# generated using pymatgen
data_Li5Fe2Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08320100
_cell_length_b 5.09981289
_cell_length_c 7.71509256
_cell_angle_alpha 70.97136375
_cell_angle_beta 71.49269178
_cell_angle_gamma 81.26228550
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Fe2Ni3O10
_chemical_formula_sum 'Li5 Fe2 Ni3 O10'
_cell_volume 179.03239501
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50344400 0.78731100 0.40848500 1
Li Li1 1 0.50097700 0.60043300 0.79119000 1
Li Li2 1 0.00000000 0.50000000 0.50000000 1
Li Li3 1 0.49902300 0.39956700 0.20881000 1
Li Li4 1 0.49655600 0.21268900 0.59151500 1
Fe Fe5 1 0.00602600 0.89899500 0.69246400 1
Fe Fe6 1 0.99397400 0.10100500 0.30753600 1
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1
Ni Ni8 1 0.99897600 0.30206100 0.89884400 1
Ni Ni9 1 0.00102400 0.69793900 0.10115600 1
O O10 1 0.23317200 0.93902300 0.86492000 1
O O11 1 0.76638700 0.66086200 0.95550700 1
O O12 1 0.75763100 0.86746900 0.55101400 1
O O13 1 0.22867200 0.76465200 0.23716500 1
O O14 1 0.22456400 0.54450100 0.66960000 1
O O15 1 0.77543600 0.45549900 0.33040000 1
O O16 1 0.77132800 0.23534800 0.76283500 1
O O17 1 0.24236900 0.13253100 0.44898600 1
O O18 1 0.23361300 0.33913800 0.04449300 1
O O19 1 0.76682800 0.06097700 0.13508000 1
|
# generated using pymatgen
data_Li5Fe2Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08320100
_cell_length_b 5.09981289
_cell_length_c 7.71509256
_cell_angle_alpha 70.97136375
_cell_angle_beta 71.49269178
_cell_angle_gamma 81.26228550
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Fe2Ni3O10
_chemical_formula_sum 'Li5 Fe2 Ni3 O10'
_cell_volume 179.03239519
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50344400 0.78731100 0.40848500 1.0
Li Li1 1 0.50097700 0.60043300 0.79119000 1.0
Li Li2 1 0.00000000 0.50000000 0.50000000 1.0
Li Li3 1 0.49902300 0.39956700 0.20881000 1.0
Li Li4 1 0.49655600 0.21268900 0.59151500 1.0
Fe Fe5 1 0.00602600 0.89899500 0.69246400 1.0
Fe Fe6 1 0.99397400 0.10100500 0.30753600 1.0
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni8 1 0.99897600 0.30206100 0.89884400 1.0
Ni Ni9 1 0.00102400 0.69793900 0.10115600 1.0
O O10 1 0.23317200 0.93902300 0.86492000 1.0
O O11 1 0.76638700 0.66086200 0.95550700 1.0
O O12 1 0.75763100 0.86746900 0.55101400 1.0
O O13 1 0.22867200 0.76465200 0.23716500 1.0
O O14 1 0.22456400 0.54450100 0.66960000 1.0
O O15 1 0.77543600 0.45549900 0.33040000 1.0
O O16 1 0.77132800 0.23534800 0.76283500 1.0
O O17 1 0.24236900 0.13253100 0.44898600 1.0
O O18 1 0.23361300 0.33913800 0.04449300 1.0
O O19 1 0.76682800 0.06097700 0.13508000 1.0
|
[
[
2.631764589287382,
3.790194286639793,
5.2729242955168205
],
[
2.571212062095597,
2.8905448115293586,
7.910817460588181
],
[
0.13019406404455405,
2.407050255007102,
4.688919513758669
],
[
2.509490046840275,
1.9235556984848454,
3.0805597699024334
],
[
2.4489375196484904,
1.023906223374411,
5.718452934973794
],
[
0.2631348372600503,
4.327852288000219,
6.846947796244705
],
[
4.817567271675822,
0.48624822201398465,
4.144429434245909
],
[
2.410156990423382,
0,
0.8067691014866386
],
[
4.894031077689101,
1.4541520141554005,
9.048801457578827
],
[
0.1866710312467711,
3.3599484958588035,
1.942575772911787
],
[
1.3684726927446202,
4.520551103215068,
8.610526963026418
],
[
3.8663065899444335,
3.181456091249007,
9.707265605506443
],
[
3.877897930708246,
4.176082955321512,
6.915971589543484
],
[
1.301377141547784,
3.681111583183381,
3.4701433468227716
],
[
1.2242505849275203,
2.6212825418032444,
6.4337356854981484
],
[
3.8564515240083526,
2.1928179682109596,
4.557641544992466
],
[
3.7793249673880887,
1.1329889268308229,
7.5212338836678425
],
[
1.2028041782276269,
0.6380175546926925,
4.075405640947131
],
[
1.2143955189914388,
1.6326444187651972,
1.2841116249841709
],
[
3.712229416191252,
0.29354940679913616,
2.3808502674641967
]
] |
[
[
4.820313980846764,
0,
1.6135382029732772
],
[
0.2603881280891081,
4.814100510014204,
1.6627464675173367
],
[
0,
0,
7.71509256
]
] |
[
3,
3,
3,
3,
3,
26,
26,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.659334
| 0
| 0.017369
| 2
| 2
|
[
"Fe",
"Li",
"Ni",
"O"
] |
mp-1225546
|
mp-1225546
|
ErGaAg
|
# generated using pymatgen
data_ErGaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69908267
_cell_length_b 5.69908267
_cell_length_c 7.09211372
_cell_angle_alpha 52.21713752
_cell_angle_beta 52.21713752
_cell_angle_gamma 47.00147106
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaAg
_chemical_formula_sum 'Er2 Ga2 Ag2'
_cell_volume 125.35624629
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53701500 0.53701500 0.70989500 1
Er Er1 1 0.46298500 0.46298500 0.29010500 1
Ga Ga2 1 0.83970900 0.83970900 0.11498000 1
Ga Ga3 1 0.16029100 0.16029100 0.88502000 1
Ag Ag4 1 0.17206900 0.17206900 0.27862500 1
Ag Ag5 1 0.82793100 0.82793100 0.72137500 1
|
# generated using pymatgen
data_ErGaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45274401
_cell_length_b 4.54514200
_cell_length_c 7.09211372
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.91943788
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaAg
_chemical_formula_sum 'Er4 Ga4 Ag4'
_cell_volume 250.71249279
_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 0.53701500 0.00000000 0.29010500 1.0
Er Er1 1 0.46298500 0.00000000 0.70989500 1.0
Er Er2 1 0.03701500 0.50000000 0.29010500 1.0
Er Er3 1 0.96298500 0.50000000 0.70989500 1.0
Ga Ga4 1 0.83970900 0.00000000 0.88502000 1.0
Ga Ga5 1 0.16029100 0.00000000 0.11498000 1.0
Ga Ga6 1 0.33970900 0.50000000 0.88502000 1.0
Ga Ga7 1 0.66029100 0.50000000 0.11498000 1.0
Ag Ag8 1 0.67206900 0.50000000 0.72137500 1.0
Ag Ag9 1 0.32793100 0.50000000 0.27862500 1.0
Ag Ag10 1 0.17206900 0.00000000 0.72137500 1.0
Ag Ag11 1 0.82793100 0.00000000 0.27862500 1.0
|
[
[
2.6535623372288364,
1.1244858836001004,
5.344604218568759
],
[
3.422599052359995,
4.0796602860174,
3.551198086656698
],
[
3.8981124781115017,
1.0699828607656967,
2.442293041201463
],
[
2.17804891147733,
4.134163308851804,
6.453509264023993
],
[
1.4351090168012441,
1.9631964885879976,
2.4196798048187738
],
[
4.641052372787588,
3.2409496810295035,
6.476122500406682
]
] |
[
[
4.1772785099190815,
0,
1.7912733129952718
],
[
1.8988828796697506,
5.204146169617501,
1.3381516110093636
],
[
0,
0,
5.766377381220821
]
] |
[
68,
68,
31,
31,
47,
47
] |
[
1,
1,
1
] | -0.475102
| 0
| 0.003089
| 12
| 12
|
[
"Ag",
"Er",
"Ga"
] |
mp-1184589
|
mp-1184589
|
HfTc2Mo
|
# generated using pymatgen
data_HfTc2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51077699
_cell_length_b 4.51077699
_cell_length_c 4.51077699
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTc2Mo
_chemical_formula_sum 'Hf1 Tc2 Mo1'
_cell_volume 64.89915946
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1
Tc Tc1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.25000000 0.25000000 0.25000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_HfTc2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37920200
_cell_length_b 6.37920200
_cell_length_c 6.37920200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTc2Mo
_chemical_formula_sum 'Hf4 Tc8 Mo4'
_cell_volume 259.59663738
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc4 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc5 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc6 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc7 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc8 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc9 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc10 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc11 1 0.25000000 0.75000000 0.75000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.6042983094308694,
1.84151699483123,
4.510776989999999
],
[
1.3021491547154347,
0.9207584974156148,
2.2553884949999987
],
[
3.906447464146304,
2.7622754922468444,
6.766165485
],
[
0,
0,
0
]
] |
[
[
3.9064474641463045,
0,
2.2553884950000005
],
[
1.302149154715434,
3.683033989662459,
2.255388495
],
[
0,
0,
4.510776989999999
]
] |
[
72,
43,
43,
42
] |
[
1,
1,
1
] | -0.294475
| 0
| 0
| 225
| 225
|
[
"Hf",
"Mo",
"Tc"
] |
mp-1105127
|
mp-1105127
|
MnP4
|
# generated using pymatgen
data_MnP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10366899
_cell_length_b 5.85849732
_cell_length_c 10.88226515
_cell_angle_alpha 88.36539765
_cell_angle_beta 86.24509327
_cell_angle_gamma 64.17789513
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnP4
_chemical_formula_sum 'Mn4 P16'
_cell_volume 292.26042568
_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 0.01545600 0.54416400 0.97593200 1
Mn Mn1 1 0.55962000 0.45583600 0.47593200 1
Mn Mn2 1 0.90609500 0.20037700 0.25388500 1
Mn Mn3 1 0.10647300 0.79962300 0.75388500 1
P P4 1 0.05601100 0.50612600 0.19441100 1
P P5 1 0.56213800 0.49387400 0.69441100 1
P P6 1 0.44878700 0.50708600 0.27490500 1
P P7 1 0.95587300 0.49291400 0.77490500 1
P P8 1 0.77298600 0.88949500 0.27589400 1
P P9 1 0.66248100 0.11050500 0.77589400 1
P P10 1 0.36830400 0.89967500 0.21137700 1
P P11 1 0.26797900 0.10032500 0.71137700 1
P P12 1 0.00944700 0.14426200 0.45107900 1
P P13 1 0.15370900 0.85573800 0.95107900 1
P P14 1 0.87283700 0.23123600 0.04173500 1
P P15 1 0.10407300 0.76876400 0.54173500 1
P P16 1 0.71209700 0.76003200 0.46572100 1
P P17 1 0.47212900 0.23996800 0.96572100 1
P P18 1 0.55873000 0.83624300 0.01664100 1
P P19 1 0.39497400 0.16375700 0.51664100 1
|
# generated using pymatgen
data_MnP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10366899
_cell_length_b 10.54706199
_cell_length_c 10.88226515
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.75490673
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnP4
_chemical_formula_sum 'Mn8 P32'
_cell_volume 584.52085061
_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
Mn Mn0 1 0.21246200 0.77208200 0.97593200 1.0
Mn Mn1 1 0.71246200 0.72791800 0.47593200 1.0
Mn Mn2 1 0.49371650 0.60018850 0.25388500 1.0
Mn Mn3 1 0.99371650 0.89981150 0.75388500 1.0
Mn Mn4 1 0.71246200 0.27208200 0.97593200 1.0
Mn Mn5 1 0.21246200 0.22791800 0.47593200 1.0
Mn Mn6 1 0.99371650 0.10018850 0.25388500 1.0
Mn Mn7 1 0.49371650 0.39981150 0.75388500 1.0
P P8 1 0.19092600 0.75306300 0.19441100 1.0
P P9 1 0.69092600 0.74693700 0.69441100 1.0
P P10 1 0.79767000 0.75354300 0.27490500 1.0
P P11 1 0.29767000 0.74645700 0.77490500 1.0
P P12 1 0.28226650 0.94474750 0.27589400 1.0
P P13 1 0.78226650 0.55525250 0.77589400 1.0
P P14 1 0.68185850 0.94983750 0.21137700 1.0
P P15 1 0.18185850 0.55016250 0.71137700 1.0
P P16 1 0.41842200 0.57213100 0.45107900 1.0
P P17 1 0.91842200 0.92786900 0.95107900 1.0
P P18 1 0.51154500 0.61561800 0.04173500 1.0
P P19 1 0.01154500 0.88438200 0.54173500 1.0
P P20 1 0.40788700 0.88001600 0.46572100 1.0
P P21 1 0.90788700 0.61998400 0.96572100 1.0
P P22 1 0.52314850 0.91812150 0.01664100 1.0
P P23 1 0.02314850 0.58187850 0.51664100 1.0
P P24 1 0.69092600 0.25306300 0.19441100 1.0
P P25 1 0.19092600 0.24693700 0.69441100 1.0
P P26 1 0.29767000 0.25354300 0.27490500 1.0
P P27 1 0.79767000 0.24645700 0.77490500 1.0
P P28 1 0.78226650 0.44474750 0.27589400 1.0
P P29 1 0.28226650 0.05525250 0.77589400 1.0
P P30 1 0.18185850 0.44983750 0.21137700 1.0
P P31 1 0.68185850 0.05016250 0.71137700 1.0
P P32 1 0.91842200 0.07213100 0.45107900 1.0
P P33 1 0.41842200 0.42786900 0.95107900 1.0
P P34 1 0.01154500 0.11561800 0.04173500 1.0
P P35 1 0.51154500 0.38438200 0.54173500 1.0
P P36 1 0.90788700 0.38001600 0.46572100 1.0
P P37 1 0.40788700 0.11998400 0.96572100 1.0
P P38 1 0.02314850 0.41812150 0.01664100 1.0
P P39 1 0.52314850 0.08187850 0.51664100 1.0
|
[
[
1.4643487941242428,
2.8696657214073733,
10.716454937626736
],
[
4.010705269115641,
2.4038652755115217,
5.442438435001357
],
[
5.124713201150366,
1.0566943205696175,
3.099175991157488
],
[
2.5783620747023566,
4.216836676349278,
8.373192572813275
],
[
1.574025443073422,
2.6690711493465726,
2.2189342359024296
],
[
4.1203870488711525,
2.6044598475723224,
7.827183179509427
],
[
3.5767654021985633,
2.674133739103615,
3.2263300480219983
],
[
6.12312191432186,
2.5993972578152804,
8.834578658355971
],
[
6.201567718188204,
4.690779454104373,
3.409356788981037
],
[
3.655210808907415,
0.5827515428145226,
8.683373724828543
],
[
4.166560334829609,
4.744463999653007,
2.5737092272885813
],
[
1.620203415354022,
0.5290669972658881,
7.8477261733058326
],
[
0.41545341648564627,
0.7607701286775136,
4.936027192244507
],
[
2.961810291960364,
4.512760868241381,
10.544275440119993
],
[
5.033917782196482,
1.2194302136035375,
0.7845445679515388
],
[
2.487561532131576,
4.0541007833153575,
6.058560846203182
],
[
5.561818495117357,
4.008052310650262,
5.433118202221533
],
[
3.015461715487762,
1.2654786862686334,
10.707135008736463
],
[
4.974824789398189,
4.4099533814564476,
0.5075864424109676
],
[
2.428473026159849,
0.8635776154624476,
5.781603659292178
]
] |
[
[
5.092713038439194,
0,
0.3342320565102246
],
[
2.5463570199464254,
5.273530996918895,
0.16711552875881758
],
[
0,
0,
10.88226515
]
] |
[
25,
25,
25,
25,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.359771
| 0.5366
| 0.001445
| 9
| 9
|
[
"Mn",
"P"
] |
mp-11185
|
mp-11185
|
Sm3Sb4Pt7
|
# generated using pymatgen
data_Sm3Sb4Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61516620
_cell_length_b 8.61516620
_cell_length_c 10.55650015
_cell_angle_alpha 52.43217909
_cell_angle_beta 52.43217909
_cell_angle_gamma 28.93457611
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Sb4Pt7
_chemical_formula_sum 'Sm3 Sb4 Pt7'
_cell_volume 294.48861728
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.00000000 1
Sm Sm1 1 0.82828900 0.82828900 0.68528500 1
Sm Sm2 1 0.17171100 0.17171100 0.31471500 1
Sb Sb3 1 0.64051700 0.64051700 0.59063700 1
Sb Sb4 1 0.17139000 0.17139000 0.97526300 1
Sb Sb5 1 0.82861000 0.82861000 0.02473700 1
Sb Sb6 1 0.35948300 0.35948300 0.40936300 1
Pt Pt7 1 0.83083600 0.83083600 0.26905300 1
Pt Pt8 1 0.62278000 0.62278000 0.15584000 1
Pt Pt9 1 0.50000000 0.50000000 0.50000000 1
Pt Pt10 1 0.16916400 0.16916400 0.73094700 1
Pt Pt11 1 0.98307800 0.98307800 0.32733900 1
Pt Pt12 1 0.01692200 0.01692200 0.67266100 1
Pt Pt13 1 0.37722000 0.37722000 0.84416000 1
|
# generated using pymatgen
data_Sm3Sb4Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.68396601
_cell_length_b 4.30460600
_cell_length_c 10.55650015
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.02552528
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Sb4Pt7
_chemical_formula_sum 'Sm6 Sb8 Pt14'
_cell_volume 588.97723520
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.50000000 0.00000000 1.0
Sm Sm1 1 0.17171100 0.00000000 0.68528500 1.0
Sm Sm2 1 0.82828900 0.00000000 0.31471500 1.0
Sm Sm3 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm4 1 0.67171100 0.50000000 0.68528500 1.0
Sm Sm5 1 0.32828900 0.50000000 0.31471500 1.0
Sb Sb6 1 0.85948300 0.50000000 0.59063700 1.0
Sb Sb7 1 0.32861000 0.50000000 0.97526300 1.0
Sb Sb8 1 0.67139000 0.50000000 0.02473700 1.0
Sb Sb9 1 0.14051700 0.50000000 0.40936300 1.0
Sb Sb10 1 0.35948300 0.00000000 0.59063700 1.0
Sb Sb11 1 0.82861000 0.00000000 0.97526300 1.0
Sb Sb12 1 0.17139000 0.00000000 0.02473700 1.0
Sb Sb13 1 0.64051700 0.00000000 0.40936300 1.0
Pt Pt14 1 0.66916400 0.50000000 0.26905300 1.0
Pt Pt15 1 0.87722000 0.50000000 0.15584000 1.0
Pt Pt16 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt17 1 0.33083600 0.50000000 0.73094700 1.0
Pt Pt18 1 0.01692200 0.00000000 0.32733900 1.0
Pt Pt19 1 0.98307800 0.00000000 0.67266100 1.0
Pt Pt20 1 0.12278000 0.50000000 0.84416000 1.0
Pt Pt21 1 0.16916400 0.00000000 0.26905300 1.0
Pt Pt22 1 0.37722000 0.00000000 0.15584000 1.0
Pt Pt23 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt24 1 0.83083600 0.00000000 0.73094700 1.0
Pt Pt25 1 0.51692200 0.50000000 0.32733900 1.0
Pt Pt26 1 0.48307800 0.50000000 0.67266100 1.0
Pt Pt27 1 0.62278000 0.00000000 0.84416000 1.0
|
[
[
2.0845554876847547,
0,
0.53575799371482
],
[
4.548554021372791,
5.376543972731719,
8.24161549190996
],
[
1.284838495218311,
2.7927945885886736,
3.647339089652767
],
[
2.8839620405141786,
1.0483630482356876,
6.071841313552342
],
[
1.8495123770754338,
5.571137617262372,
10.096732678594119
],
[
3.983880139515668,
2.5982009440580223,
1.7922219029686073
],
[
2.949430476076924,
7.1209755130847086,
5.817113268010382
],
[
3.579140590100228,
0.56593092883547,
3.3670039103577665
],
[
3.5926778638158683,
4.890166062806387,
3.3143323710745825
],
[
2.9166962582955507,
4.084669280660196,
5.9444772907813626
],
[
2.2542519264908742,
7.603407632484923,
8.521950671204959
],
[
5.274384509725067,
5.771678540265664,
5.417515907071989
],
[
0.5590080068660342,
2.39766002105473,
6.471438674490735
],
[
2.240714652775234,
3.2791724985140074,
8.574622210488144
]
] |
[
[
4.1691109753695095,
0,
1.0715159874296387
],
[
1.664281541221592,
8.169338561320393,
2.170982053287225
],
[
0,
0,
8.646456540845861
]
] |
[
62,
62,
62,
51,
51,
51,
51,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.870735
| 0
| 0
| 12
| 12
|
[
"Pt",
"Sb",
"Sm"
] |
mp-1216056
|
mp-1216056
|
Y2PS
|
# generated using pymatgen
data_Y2PS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88214739
_cell_length_b 6.88214739
_cell_length_c 6.88214780
_cell_angle_alpha 33.54054486
_cell_angle_beta 33.54054486
_cell_angle_gamma 33.54054832
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2PS
_chemical_formula_sum 'Y2 P1 S1'
_cell_volume 88.63593629
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24699500 0.24699500 0.24699500 1
Y Y1 1 0.75300500 0.75300500 0.75300500 1
P P2 1 0.50000000 0.50000000 0.50000000 1
S S3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Y2PS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97148186
_cell_length_b 3.97148186
_cell_length_c 19.46683302
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2PS
_chemical_formula_sum 'Y6 P3 S3'
_cell_volume 265.90781515
_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
Y Y0 1 0.00000000 0.00000000 0.24699500 1.0
Y Y1 1 0.66666667 0.33333333 0.08633833 1.0
Y Y2 1 0.66666667 0.33333333 0.58032833 1.0
Y Y3 1 0.33333333 0.66666667 0.41967167 1.0
Y Y4 1 0.33333333 0.66666667 0.91366167 1.0
Y Y5 1 0.00000000 0.00000000 0.75300500 1.0
P P6 1 0.33333333 0.66666667 0.16666667 1.0
P P7 1 1.00000000 1.00000000 0.50000000 1.0
P P8 1 0.66666667 0.33333333 0.83333333 1.0
S S9 1 0.00000000 0.00000000 0.00000000 1.0
S S10 1 0.66666667 0.33333333 0.33333333 1.0
S S11 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
1.3661777776894146,
0.8365590012020344,
2.348648624042592
],
[
4.165018310042785,
2.5503881078569925,
6.8253233490199845
],
[
2.7655980438661,
1.6934735545295139,
4.586985986531289
],
[
0,
0,
0
]
] |
[
[
3.8025718319592468,
0,
1.1459120865312886
],
[
1.728624255772953,
3.3869471090590277,
1.1459120865312886
],
[
0,
0,
6.8821478
]
] |
[
39,
39,
15,
16
] |
[
1,
1,
1
] | -2.007472
| 0
| 0
| 166
| 166
|
[
"P",
"S",
"Y"
] |
mp-4283
|
mp-4283
|
LaSi2Pt
|
# generated using pymatgen
data_LaSi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74434197
_cell_length_b 8.74434197
_cell_length_c 4.28708200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.99978853
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSi2Pt
_chemical_formula_sum 'La2 Si4 Pt2'
_cell_volume 158.92425265
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10601100 0.89398900 0.25000000 1
La La1 1 0.89398900 0.10601100 0.75000000 1
Si Si2 1 0.75078000 0.24922000 0.25000000 1
Si Si3 1 0.24922000 0.75078000 0.75000000 1
Si Si4 1 0.53624600 0.46375400 0.75000000 1
Si Si5 1 0.46375400 0.53624600 0.25000000 1
Pt Pt6 1 0.68039700 0.31960300 0.75000000 1
Pt Pt7 1 0.31960300 0.68039700 0.25000000 1
|
# generated using pymatgen
data_LaSi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37884800
_cell_length_b 16.93162001
_cell_length_c 4.28708200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSi2Pt
_chemical_formula_sum 'La4 Si8 Pt4'
_cell_volume 317.84850560
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.39398900 0.75000000 1.0
La La1 1 0.00000000 0.10601100 0.25000000 1.0
La La2 1 0.00000000 0.89398900 0.75000000 1.0
La La3 1 0.50000000 0.60601100 0.25000000 1.0
Si Si4 1 0.00000000 0.24922000 0.75000000 1.0
Si Si5 1 0.50000000 0.25078000 0.25000000 1.0
Si Si6 1 0.00000000 0.46375400 0.25000000 1.0
Si Si7 1 0.50000000 0.03624600 0.75000000 1.0
Si Si8 1 0.50000000 0.74922000 0.75000000 1.0
Si Si9 1 0.00000000 0.75078000 0.25000000 1.0
Si Si10 1 0.50000000 0.96375400 0.25000000 1.0
Si Si11 1 0.00000000 0.53624600 0.75000000 1.0
Pt Pt12 1 0.00000000 0.31960300 0.25000000 1.0
Pt Pt13 1 0.50000000 0.18039700 0.75000000 1.0
Pt Pt14 1 0.50000000 0.81960300 0.25000000 1.0
Pt Pt15 1 0.00000000 0.68039700 0.75000000 1.0
|
[
[
3.2153115000000003,
3.7899495544459594,
5.910194036383843
],
[
1.0717705000000004,
0.4494197828120593,
1.7377641297295137
],
[
3.2153115,
1.0565356262314436,
4.085289039922171
],
[
1.0717705000000008,
3.1828337110265754,
3.5626691261911847
],
[
1.0717705000000006,
1.9660244876307555,
7.601994757323114
],
[
3.2153115000000003,
2.273344849627264,
0.04596340879024274
],
[
1.0717705000000006,
1.3549151582956747,
5.239028300402237
],
[
3.2153115000000003,
2.8844541789623444,
2.4089298657111193
]
] |
[
[
4.287082,
0,
2.6250806244911167e-16
],
[
6.817425851589252e-16,
4.23936933725802,
-1.0963838038866447
],
[
0,
0,
8.74434197
]
] |
[
57,
57,
14,
14,
14,
14,
78,
78
] |
[
1,
1,
1
] | -1.036573
| 0
| 0
| 63
| 63
|
[
"La",
"Si",
"Pt"
] |
mp-569766
|
mp-569766
|
TeI
|
# generated using pymatgen
data_TeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48364056
_cell_length_b 8.48364056
_cell_length_c 12.49718352
_cell_angle_alpha 53.18343794
_cell_angle_beta 53.18343794
_cell_angle_gamma 29.09117073
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeI
_chemical_formula_sum 'Te4 I4'
_cell_volume 343.42771236
_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 0.87755800 0.87755800 0.82364800 1
Te Te1 1 0.24595200 0.24595200 0.83698700 1
Te Te2 1 0.75404800 0.75404800 0.16301300 1
Te Te3 1 0.12244200 0.12244200 0.17635200 1
I I4 1 0.47720800 0.47720800 0.18772200 1
I I5 1 0.66455900 0.66455900 0.43924900 1
I I6 1 0.33544100 0.33544100 0.56075100 1
I I7 1 0.52279200 0.52279200 0.81227800 1
|
# generated using pymatgen
data_TeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.42344800
_cell_length_b 4.26133600
_cell_length_c 12.49718352
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.25031700
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeI
_chemical_formula_sum 'Te8 I8'
_cell_volume 686.85542459
_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
Te Te0 1 0.37755800 0.50000000 0.17635200 1.0
Te Te1 1 0.24595200 0.00000000 0.16301300 1.0
Te Te2 1 0.75404800 0.00000000 0.83698700 1.0
Te Te3 1 0.62244200 0.50000000 0.82364800 1.0
Te Te4 1 0.87755800 0.00000000 0.17635200 1.0
Te Te5 1 0.74595200 0.50000000 0.16301300 1.0
Te Te6 1 0.25404800 0.50000000 0.83698700 1.0
Te Te7 1 0.12244200 0.00000000 0.82364800 1.0
I I8 1 0.47720800 0.00000000 0.81227800 1.0
I I9 1 0.66455900 0.00000000 0.56075100 1.0
I I10 1 0.33544100 0.00000000 0.43924900 1.0
I I11 1 0.52279200 0.00000000 0.18772200 1.0
I I12 1 0.97720800 0.50000000 0.81227800 1.0
I I13 1 0.16455900 0.50000000 0.56075100 1.0
I I14 1 0.83544100 0.50000000 0.43924900 1.0
I I15 1 0.02279200 0.50000000 0.18772200 1.0
|
[
[
4.496341797596252,
3.4550338956365185,
9.42702325088851
],
[
2.36528312514099,
5.504525592937756,
9.200464253592743
],
[
3.797455585606494,
2.6976078800714793,
2.595929031838038
],
[
1.6663969131512324,
4.747099577372719,
2.3693700345422712
],
[
3.701527900575081,
7.036298625422651,
3.038304368622149
],
[
3.2304343093433885,
1.8998847827535503,
5.2107761217944875
],
[
2.9323044014040964,
6.302248690255689,
6.585617163636294
],
[
2.4612108101724037,
1.1658348475865878,
8.758088916808632
]
] |
[
[
4.164546951573286,
0,
0.9030687632208904
],
[
1.998191759174199,
8.202133473009237,
0.8392814401539221
],
[
0,
0,
10.05404308205597
]
] |
[
52,
52,
52,
52,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.271389
| 0.7345
| 0
| 12
| 12
|
[
"I",
"Te"
] |
mp-567735
|
mp-567735
|
Nd5Si3
|
# generated using pymatgen
data_Nd5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88965973
_cell_length_b 8.88965973
_cell_length_c 8.88965973
_cell_angle_alpha 127.79026082
_cell_angle_beta 127.79026082
_cell_angle_gamma 76.96504433
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5Si3
_chemical_formula_sum 'Nd10 Si6'
_cell_volume 425.89354290
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67631800 0.17631800 0.14436500 1
Nd Nd1 1 0.53195300 0.67631800 0.50000000 1
Nd Nd2 1 0.03195300 0.53195300 0.85563500 1
Nd Nd3 1 0.82368200 0.96804700 0.50000000 1
Nd Nd4 1 0.32368200 0.82368200 0.85563500 1
Nd Nd5 1 0.17631800 0.03195300 0.50000000 1
Nd Nd6 1 0.46804700 0.32368200 0.50000000 1
Nd Nd7 1 0.50000000 0.50000000 0.00000000 1
Nd Nd8 1 0.96804700 0.46804700 0.14436500 1
Nd Nd9 1 0.00000000 0.00000000 0.00000000 1
Si Si10 1 0.88493700 0.61506300 0.50000000 1
Si Si11 1 0.61506300 0.11506300 0.73012600 1
Si Si12 1 0.38493700 0.88493700 0.26987400 1
Si Si13 1 0.11506300 0.38493700 0.50000000 1
Si Si14 1 0.75000000 0.75000000 0.00000000 1
Si Si15 1 0.25000000 0.25000000 0.00000000 1
|
# generated using pymatgen
data_Nd5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82317600
_cell_length_b 7.82317600
_cell_length_c 13.91761600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5Si3
_chemical_formula_sum 'Nd20 Si12'
_cell_volume 851.78708543
_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 0.32218250 0.82218250 0.14586450 1.0
Nd Nd1 1 0.17781750 0.32218250 0.14586450 1.0
Nd Nd2 1 0.67781750 0.17781750 0.14586450 1.0
Nd Nd3 1 0.67781750 0.82218250 0.35413550 1.0
Nd Nd4 1 0.17781750 0.67781750 0.35413550 1.0
Nd Nd5 1 0.82218250 0.67781750 0.14586450 1.0
Nd Nd6 1 0.32218250 0.17781750 0.35413550 1.0
Nd Nd7 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd8 1 0.82218250 0.32218250 0.35413550 1.0
Nd Nd9 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd10 1 0.82218250 0.32218250 0.64586450 1.0
Nd Nd11 1 0.67781750 0.82218250 0.64586450 1.0
Nd Nd12 1 0.17781750 0.67781750 0.64586450 1.0
Nd Nd13 1 0.17781750 0.32218250 0.85413550 1.0
Nd Nd14 1 0.67781750 0.17781750 0.85413550 1.0
Nd Nd15 1 0.32218250 0.17781750 0.64586450 1.0
Nd Nd16 1 0.82218250 0.67781750 0.85413550 1.0
Nd Nd17 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd18 1 0.32218250 0.82218250 0.85413550 1.0
Nd Nd19 1 0.50000000 0.50000000 0.00000000 1.0
Si Si20 1 0.88493700 0.61506300 0.50000000 1.0
Si Si21 1 0.61506300 0.11506300 0.50000000 1.0
Si Si22 1 0.38493700 0.88493700 0.50000000 1.0
Si Si23 1 0.11506300 0.38493700 0.50000000 1.0
Si Si24 1 0.50000000 0.50000000 0.25000000 1.0
Si Si25 1 0.00000000 0.00000000 0.25000000 1.0
Si Si26 1 0.38493700 0.11506300 0.00000000 1.0
Si Si27 1 0.11506300 0.61506300 0.00000000 1.0
Si Si28 1 0.88493700 0.38493700 0.00000000 1.0
Si Si29 1 0.61506300 0.88493700 0.00000000 1.0
Si Si30 1 0.00000000 0.00000000 0.75000000 1.0
Si Si31 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
3.853960451347102,
3.627726111996023,
2.1370344063687488
],
[
3.6831454490261124,
0.21790784610033112,
4.355144054179585
],
[
-0.0729279997186931,
1.2024246740123943,
5.579353042004145
],
[
5.240510943421766,
2.2073935918833003,
-1.3562209356342767
],
[
1.484437494676961,
3.1919104197953634,
-0.1320119478097174
],
[
0.09788700260229619,
4.612242939908087,
3.3612433941933104
],
[
1.65525249699795,
6.6017286856910555,
-2.350121595620553
],
[
2.669198973012031,
3.409818265895694,
-3.4423186357204845
],
[
5.411325945742757,
5.617211857778994,
-3.574330583445113
],
[
0,
0,
0
],
[
5.56751450960547,
2.625130427638181,
4.518348794930435
],
[
2.828244515694125,
6.034948693533874,
3.7261817763397413
],
[
2.5101534303299387,
0.7846878382575133,
-1.721159317780709
],
[
-0.22911656358140828,
4.194506104153207,
-2.5133263363714042
],
[
4.003798459518047,
5.114727398843541,
-0.7186480885807267
],
[
1.3345994865060156,
1.704909132947847,
2.7236705471397578
]
] |
[
[
7.025135238913612,
0,
-3.442318635425784
],
[
-1.6867372928895497,
6.819636531791386,
-3.442318636015184
],
[
0,
0,
8.88965973
]
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.563625
| 0
| 0
| 140
| 140
|
[
"Nd",
"Si"
] |
mp-1186189
|
mp-1186189
|
NaTl3
|
# generated using pymatgen
data_NaTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08553875
_cell_length_b 6.08553875
_cell_length_c 6.08553875
_cell_angle_alpha 133.03890563
_cell_angle_beta 133.03890563
_cell_angle_gamma 68.59305550
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl3
_chemical_formula_sum 'Na1 Tl3'
_cell_volume 118.22997353
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.75000000 0.25000000 0.50000000 1
Tl Tl2 1 0.25000000 0.75000000 0.50000000 1
Tl Tl3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_NaTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84941600
_cell_length_b 4.84941600
_cell_length_c 10.05492200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl3
_chemical_formula_sum 'Na2 Tl6'
_cell_volume 236.45994706
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.75000000 1.0
Tl Tl3 1 0.00000000 0.50000000 0.75000000 1.0
Tl Tl4 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl5 1 0.00000000 0.50000000 0.25000000 1.0
Tl Tl6 1 0.50000000 0.00000000 0.25000000 1.0
Tl Tl7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.126056484751718,
1.0919864726290505,
1.1105792673951103
],
[
0.482445328732314,
3.2759594178871514,
1.110579267549354
],
[
1.8042509067420158,
2.183972945258101,
-1.9321901075277683
]
] |
[
[
4.44786206276142,
0,
-1.9321901076820114
],
[
-0.839360249277388,
4.367945890516202,
-1.9321901073735253
],
[
0,
0,
6.08553875
]
] |
[
11,
81,
81,
81
] |
[
1,
1,
1
] | -0.080499
| 0
| 0
| 139
| 139
|
[
"Na",
"Tl"
] |
mp-7716
|
mp-7716
|
SbTe
|
# generated using pymatgen
data_SbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35154654
_cell_length_b 4.35154654
_cell_length_c 24.49222800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000814
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTe
_chemical_formula_sum 'Sb6 Te6'
_cell_volume 401.64850445
_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
Sb Sb0 1 0.00000000 0.00000000 0.13131600 1
Sb Sb1 1 0.00000000 0.00000000 0.86868400 1
Sb Sb2 1 0.33333300 0.66666700 0.29276700 1
Sb Sb3 1 0.66666700 0.33333300 0.70723300 1
Sb Sb4 1 0.33333300 0.66666700 0.53175500 1
Sb Sb5 1 0.66666700 0.33333300 0.46824500 1
Te Te6 1 0.33333300 0.66666700 0.06215300 1
Te Te7 1 0.66666700 0.33333300 0.93784700 1
Te Te8 1 0.33333300 0.66666700 0.78766700 1
Te Te9 1 0.66666700 0.33333300 0.21233300 1
Te Te10 1 0.00000000 0.00000000 0.36270800 1
Te Te11 1 0.00000000 0.00000000 0.63729200 1
|
# generated using pymatgen
data_SbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35154654
_cell_length_b 4.35154654
_cell_length_c 24.49222800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTe
_chemical_formula_sum 'Sb6 Te6'
_cell_volume 401.64853824
_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
Sb Sb0 1 0.00000000 0.00000000 0.13131600 1.0
Sb Sb1 1 0.00000000 0.00000000 0.86868400 1.0
Sb Sb2 1 0.33333333 0.66666667 0.29276700 1.0
Sb Sb3 1 0.66666667 0.33333333 0.70723300 1.0
Sb Sb4 1 0.33333333 0.66666667 0.53175500 1.0
Sb Sb5 1 0.66666667 0.33333333 0.46824500 1.0
Te Te6 1 0.33333333 0.66666667 0.06215300 1.0
Te Te7 1 0.66666667 0.33333333 0.93784700 1.0
Te Te8 1 0.33333333 0.66666667 0.78766700 1.0
Te Te9 1 0.66666667 0.33333333 0.21233300 1.0
Te Te10 1 0.00000000 0.00000000 0.36270800 1.0
Te Te11 1 0.00000000 0.00000000 0.63729200 1.0
|
[
[
0,
0,
21.276006587952
],
[
0,
0,
3.2162214120479997
],
[
2.175773002301431,
1.2561833346487015,
17.321711885124003
],
[
7.661683143184428e-16,
2.512366669297403,
7.170516114876
],
[
2.175773002301431,
1.2561833346487015,
11.468363299860002
],
[
7.661683143184428e-16,
2.512366669297403,
13.02386470014
],
[
2.175773002301431,
1.2561833346487015,
22.969962553116
],
[
7.661683143184428e-16,
2.512366669297403,
1.5222654468839982
],
[
2.175773002301431,
1.2561833346487015,
5.200508247923998
],
[
7.661683143184428e-16,
2.512366669297403,
19.291719752076002
],
[
0,
0,
15.608700966576
],
[
0,
0,
8.883527033424
]
] |
[
[
4.351546004602861,
0,
1.2326926576991081e-15
],
[
-2.17577300230143,
3.7685500039461055,
2.66455377077587e-16
],
[
0,
0,
24.492228
]
] |
[
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.313459
| 0.2067
| 0.00874
| 164
| 164
|
[
"Sb",
"Te"
] |
mp-1185617
|
mp-1185617
|
MgZn2Pt
|
# generated using pymatgen
data_MgZn2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42674584
_cell_length_b 4.42674584
_cell_length_c 4.42674584
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn2Pt
_chemical_formula_sum 'Mg1 Zn2 Pt1'
_cell_volume 61.33929284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_MgZn2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26036400
_cell_length_b 6.26036400
_cell_length_c 6.26036400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn2Pt
_chemical_formula_sum 'Mg4 Zn8 Pt4'
_cell_volume 245.35717183
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn5 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn6 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn7 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn10 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn11 1 0.25000000 0.75000000 0.25000000 1.0
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
|
[
[
2.555782902358055,
1.8072114214980157,
4.426745839999999
],
[
3.833674353537083,
2.7108171322470245,
6.640118759999998
],
[
1.2778914511790274,
0.9036057107490072,
2.2133729199999994
],
[
0,
0,
0
]
] |
[
[
3.8336743535370834,
0,
2.2133729200000003
],
[
1.2778914511790278,
3.6144228429960337,
2.21337292
],
[
0,
0,
4.426745839999999
]
] |
[
12,
30,
30,
78
] |
[
1,
1,
1
] | -0.45436
| 0
| 0.015958
| 225
| 225
|
[
"Mg",
"Pt",
"Zn"
] |
mp-1187456
|
mp-1187456
|
ThMgRh2
|
# generated using pymatgen
data_ThMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79710574
_cell_length_b 4.79710574
_cell_length_c 4.79710574
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThMgRh2
_chemical_formula_sum 'Th1 Mg1 Rh2'
_cell_volume 78.05898091
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 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_ThMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78413200
_cell_length_b 6.78413200
_cell_length_c 6.78413200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThMgRh2
_chemical_formula_sum 'Th4 Mg4 Rh8'
_cell_volume 312.23592331
_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 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.00000000 0.50000000 0.50000000 1.0
Th Th2 1 0.50000000 0.00000000 0.50000000 1.0
Th Th3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 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
],
[
2.7696102903200988,
1.9584102175293847,
4.797105739999999
],
[
4.154415435480148,
2.9376153262940776,
7.19565861
],
[
1.3848051451600494,
0.9792051087646921,
2.39855287
]
] |
[
[
4.154415435480149,
0,
2.3985528699999996
],
[
1.384805145160049,
3.9168204350587703,
2.3985528699999996
],
[
0,
0,
4.79710574
]
] |
[
90,
12,
45,
45
] |
[
1,
1,
1
] | -0.705664
| 0
| 0.004339
| 225
| 225
|
[
"Mg",
"Rh",
"Th"
] |
mp-1207989
|
mp-1207989
|
Y12InNi6
|
# generated using pymatgen
data_Y12InNi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44639253
_cell_length_b 8.44639253
_cell_length_c 8.44639253
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y12InNi6
_chemical_formula_sum 'Y12 In1 Ni6'
_cell_volume 463.86530523
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81264600 0.69756200 0.51020800 1
Y Y1 1 0.18735400 0.30243800 0.48979200 1
Y Y2 1 0.18735400 0.69756200 0.88491600 1
Y Y3 1 0.81264600 0.30243800 0.11508400 1
Y Y4 1 0.69756200 0.51020800 0.81264600 1
Y Y5 1 0.30243800 0.48979200 0.18735400 1
Y Y6 1 0.69756200 0.88491600 0.18735400 1
Y Y7 1 0.30243800 0.11508400 0.81264600 1
Y Y8 1 0.51020800 0.81264600 0.69756200 1
Y Y9 1 0.48979200 0.18735400 0.30243800 1
Y Y10 1 0.11508400 0.81264600 0.30243800 1
Y Y11 1 0.88491600 0.18735400 0.69756200 1
In In12 1 0.00000000 0.00000000 0.00000000 1
Ni Ni13 1 0.87717700 0.37717700 0.50000000 1
Ni Ni14 1 0.12282300 0.62282300 0.50000000 1
Ni Ni15 1 0.37717700 0.50000000 0.87717700 1
Ni Ni16 1 0.62282300 0.50000000 0.12282300 1
Ni Ni17 1 0.50000000 0.87717700 0.37717700 1
Ni Ni18 1 0.50000000 0.12282300 0.62282300 1
|
# generated using pymatgen
data_Y12InNi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75305400
_cell_length_b 9.75305400
_cell_length_c 9.75305400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y12InNi6
_chemical_formula_sum 'Y24 In2 Ni12'
_cell_volume 927.73061112
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31264600 0.50000000 0.19756200 1.0
Y Y1 1 0.18735400 0.00000000 0.30243800 1.0
Y Y2 1 0.18735400 0.00000000 0.69756200 1.0
Y Y3 1 0.31264600 0.50000000 0.80243800 1.0
Y Y4 1 0.50000000 0.19756200 0.31264600 1.0
Y Y5 1 0.00000000 0.30243800 0.18735400 1.0
Y Y6 1 0.00000000 0.69756200 0.18735400 1.0
Y Y7 1 0.50000000 0.80243800 0.31264600 1.0
Y Y8 1 0.19756200 0.31264600 0.50000000 1.0
Y Y9 1 0.30243800 0.18735400 0.00000000 1.0
Y Y10 1 0.80243800 0.31264600 0.50000000 1.0
Y Y11 1 0.69756200 0.18735400 0.00000000 1.0
Y Y12 1 0.81264600 0.00000000 0.69756200 1.0
Y Y13 1 0.68735400 0.50000000 0.80243800 1.0
Y Y14 1 0.68735400 0.50000000 0.19756200 1.0
Y Y15 1 0.81264600 0.00000000 0.30243800 1.0
Y Y16 1 0.00000000 0.69756200 0.81264600 1.0
Y Y17 1 0.50000000 0.80243800 0.68735400 1.0
Y Y18 1 0.50000000 0.19756200 0.68735400 1.0
Y Y19 1 0.00000000 0.30243800 0.81264600 1.0
Y Y20 1 0.69756200 0.81264600 0.00000000 1.0
Y Y21 1 0.80243800 0.68735400 0.50000000 1.0
Y Y22 1 0.30243800 0.81264600 0.00000000 1.0
Y Y23 1 0.19756200 0.68735400 0.50000000 1.0
In In24 1 0.00000000 0.00000000 0.00000000 1.0
In In25 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni26 1 0.50000000 0.37717700 0.00000000 1.0
Ni Ni27 1 0.00000000 0.12282300 0.50000000 1.0
Ni Ni28 1 0.37717700 0.00000000 0.50000000 1.0
Ni Ni29 1 0.12282300 0.50000000 0.00000000 1.0
Ni Ni30 1 0.00000000 0.50000000 0.37717700 1.0
Ni Ni31 1 0.50000000 0.00000000 0.12282300 1.0
Ni Ni32 1 0.00000000 0.87717700 0.50000000 1.0
Ni Ni33 1 0.50000000 0.62282300 0.00000000 1.0
Ni Ni34 1 0.87717700 0.50000000 0.00000000 1.0
Ni Ni35 1 0.62282300 0.00000000 0.50000000 1.0
Ni Ni36 1 0.50000000 0.00000000 0.87717700 1.0
Ni Ni37 1 0.00000000 0.50000000 0.62282300 1.0
|
[
[
3.1543965415951036,
1.2920776097831126,
0.6480297581205471
],
[
0.8272710821948344,
5.604373011944271,
2.1674344179219744
],
[
-2.3192337941699175,
5.604373011944272,
-0.05748051626727607
],
[
6.300901417959856,
1.2920776097831117,
2.8729446923097988
],
[
-1.2854973190110779,
4.810701888593396,
4.9828985949198294
],
[
5.267164942801016,
2.085748733133986,
-2.167434418877306
],
[
3.6939125046186403,
4.810701888593395,
0.057480516051790144
],
[
0.2877551191712983,
2.0857487331339866,
2.757983659990734
],
[
1.9501889487913224,
0.7936711233508745,
5.68840886965846
],
[
2.0314786749986165,
6.102779498376508,
-2.8729446936159375
],
[
3.5234413869736985,
3.518624278810284,
3.4634939347293643
],
[
0.45822623681624164,
3.377826342917098,
-0.6480297586868422
],
[
0,
0,
0
],
[
0.48904036255675104,
6.049407867014961,
-0.6916075132181186
],
[
3.4926272612331886,
0.847042754712423,
3.5070716892606417
],
[
-1.501793449338219,
4.295268065576114,
2.1238566637606193
],
[
5.483461073128157,
2.601182556151269,
0.691607512281903
],
[
2.968914537008473,
3.448225310863691,
-2.1238566639905976
],
[
1.012753086781466,
3.448225310863692,
4.939320840033119
]
] |
[
[
7.963335247579878,
0,
-2.815464177914956
],
[
-3.9816676237899404,
6.896450621727382,
-2.8154641760425223
],
[
0,
0,
8.44639253
]
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
49,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.360046
| 0
| 0
| 204
| 204
|
[
"In",
"Ni",
"Y"
] |
mp-20497
|
mp-20497
|
SrIn2Ir
|
# generated using pymatgen
data_SrIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98833615
_cell_length_b 5.98833615
_cell_length_c 8.18679100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.50467725
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIn2Ir
_chemical_formula_sum 'Sr2 In4 Ir2'
_cell_volume 198.32191096
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93924200 0.06075800 0.75000000 1
Sr Sr1 1 0.06075800 0.93924200 0.25000000 1
In In2 1 0.65452400 0.34547600 0.94733800 1
In In3 1 0.65452400 0.34547600 0.55266200 1
In In4 1 0.34547600 0.65452400 0.05266200 1
In In5 1 0.34547600 0.65452400 0.44733800 1
Ir Ir6 1 0.21998800 0.78001200 0.75000000 1
Ir Ir7 1 0.78001200 0.21998800 0.25000000 1
|
# generated using pymatgen
data_SrIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34034600
_cell_length_b 11.16253000
_cell_length_c 8.18679100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIn2Ir
_chemical_formula_sum 'Sr4 In8 Ir4'
_cell_volume 396.64382186
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.06075800 0.25000000 1.0
Sr Sr1 1 0.50000000 0.43924200 0.75000000 1.0
Sr Sr2 1 0.50000000 0.56075800 0.25000000 1.0
Sr Sr3 1 0.00000000 0.93924200 0.75000000 1.0
In In4 1 0.00000000 0.34547600 0.44733800 1.0
In In5 1 0.00000000 0.34547600 0.05266200 1.0
In In6 1 0.50000000 0.15452400 0.55266200 1.0
In In7 1 0.50000000 0.15452400 0.94733800 1.0
In In8 1 0.50000000 0.84547600 0.44733800 1.0
In In9 1 0.50000000 0.84547600 0.05266200 1.0
In In10 1 0.00000000 0.65452400 0.55266200 1.0
In In11 1 0.00000000 0.65452400 0.94733800 1.0
Ir Ir12 1 0.50000000 0.28001200 0.25000000 1.0
Ir Ir13 1 0.00000000 0.21998800 0.75000000 1.0
Ir Ir14 1 0.00000000 0.78001200 0.25000000 1.0
Ir Ir15 1 0.50000000 0.71998800 0.75000000 1.0
|
[
[
4.354912541849771e-17,
0.678212997700339,
2.04669775
],
[
2.1701729997433707,
4.903052001973273,
6.140093250000001
],
[
-1.2063220712947257e-15,
3.856386214054482,
0.4311327876420005
],
[
-1.2063220712947257e-15,
3.856386214054482,
3.6622627123580007
],
[
2.170172999743372,
1.7248787856191308,
7.755658212358001
],
[
2.170172999743372,
1.7248787856191308,
4.524528287642
],
[
2.1701729997433707,
3.1256423501772157,
2.046697750000001
],
[
-5.016382774398793e-16,
2.4556226494963975,
6.14009325
]
] |
[
[
4.340345999486744,
0,
1.2295199544671473e-15
],
[
-2.170172999743374,
5.581264999673612,
3.666798349157943e-16
],
[
0,
0,
8.186791
]
] |
[
38,
38,
49,
49,
49,
49,
77,
77
] |
[
1,
1,
1
] | -0.407637
| 0
| 0
| 63
| 63
|
[
"Sr",
"In",
"Ir"
] |
mp-1103281
|
mp-1103281
|
NClO
|
# generated using pymatgen
data_NClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10088300
_cell_length_b 6.33895100
_cell_length_c 7.64781194
_cell_angle_alpha 57.50740236
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NClO
_chemical_formula_sum 'N4 Cl4 O4'
_cell_volume 249.46649375
_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
N N0 1 0.15754200 0.76658300 0.64619100 1
N N1 1 0.65754200 0.23341700 0.85380900 1
N N2 1 0.84245800 0.23341700 0.35380900 1
N N3 1 0.34245800 0.76658300 0.14619100 1
Cl Cl4 1 0.62920400 0.81723300 0.91698300 1
Cl Cl5 1 0.12920400 0.18276700 0.58301700 1
Cl Cl6 1 0.37079600 0.18276700 0.08301700 1
Cl Cl7 1 0.87079600 0.81723300 0.41698300 1
O O8 1 0.32280500 0.73216000 0.59666700 1
O O9 1 0.82280500 0.26784000 0.90333300 1
O O10 1 0.67719500 0.26784000 0.40333300 1
O O11 1 0.17719500 0.73216000 0.09666700 1
|
# generated using pymatgen
data_NClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33895100
_cell_length_b 6.10088300
_cell_length_c 7.64781194
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.49259764
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NClO
_chemical_formula_sum 'N4 Cl4 O4'
_cell_volume 249.46649382
_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
N N0 1 0.76658300 0.84245800 0.35380900 1.0
N N1 1 0.23341700 0.34245800 0.14619100 1.0
N N2 1 0.23341700 0.15754200 0.64619100 1.0
N N3 1 0.76658300 0.65754200 0.85380900 1.0
Cl Cl4 1 0.81723300 0.37079600 0.08301700 1.0
Cl Cl5 1 0.18276700 0.87079600 0.41698300 1.0
Cl Cl6 1 0.18276700 0.62920400 0.91698300 1.0
Cl Cl7 1 0.81723300 0.12920400 0.58301700 1.0
O O8 1 0.73216000 0.67719500 0.40333300 1.0
O O9 1 0.26784000 0.17719500 0.09666700 1.0
O O10 1 0.26784000 0.32280500 0.59666700 1.0
O O11 1 0.73216000 0.82280500 0.90333300 1.0
|
[
[
0.9611453095859995,
2.4728787664243064,
3.555403768308964
],
[
4.0115868095859994,
0.5225603436266011,
5.646899821429587
],
[
5.139737690414,
3.517999453677509,
1.198374268317934
],
[
2.089296190413999,
5.468317876475214,
-0.8931217848026888
],
[
3.8386999871319984,
4.398598643250274,
4.737760439915707
],
[
0.7882584871319995,
4.587718686902448,
2.392906615024641
],
[
2.2621830128679994,
1.592279576851541,
0.01601759671119173
],
[
5.312624512868,
1.4031595331993667,
2.3608714216022575
],
[
1.9693955368149998,
1.9699625124814195,
3.3912896092604123
],
[
5.019837036815,
1.0254765975694882,
5.8110139804781396
],
[
4.131487463185,
4.020915707620396,
1.3624884273664855
],
[
1.0810459631849996,
4.965401622532328,
-1.057235943851241
]
] |
[
[
6.100883,
0,
3.735713418961251e-16
],
[
-3.6683549181646404e-16,
5.990878220101815,
-2.071636534798204
],
[
0,
0,
6.825414571425102
]
] |
[
7,
7,
7,
7,
17,
17,
17,
17,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.38429
| 1.7027
| 0.019134
| 14
| 14
|
[
"Cl",
"N",
"O"
] |
mp-1190097
|
mp-1190097
|
Ce2Ir7
|
# generated using pymatgen
data_Ce2Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.55807844
_cell_length_b 13.55807844
_cell_length_c 13.55807751
_cell_angle_alpha 22.65649873
_cell_angle_beta 22.65649873
_cell_angle_gamma 22.65649856
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ir7
_chemical_formula_sum 'Ce4 Ir14'
_cell_volume 324.43665539
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94970500 0.94970500 0.94970500 1
Ce Ce1 1 0.05029500 0.05029500 0.05029500 1
Ce Ce2 1 0.85286800 0.85286800 0.85286800 1
Ce Ce3 1 0.14713200 0.14713200 0.14713200 1
Ir Ir4 1 0.50000000 0.50000000 0.50000000 1
Ir Ir5 1 0.72217800 0.72217800 0.72217800 1
Ir Ir6 1 0.27782200 0.27782200 0.27782200 1
Ir Ir7 1 0.61086100 0.61086100 0.61086100 1
Ir Ir8 1 0.38913900 0.38913900 0.38913900 1
Ir Ir9 1 0.50000000 0.50000000 0.00000000 1
Ir Ir10 1 0.00000000 0.50000000 0.50000000 1
Ir Ir11 1 0.50000000 0.00000000 0.50000000 1
Ir Ir12 1 0.38843800 0.89171500 0.38843800 1
Ir Ir13 1 0.38843800 0.38843800 0.89171500 1
Ir Ir14 1 0.89171500 0.38843800 0.38843800 1
Ir Ir15 1 0.61156200 0.10828500 0.61156200 1
Ir Ir16 1 0.61156200 0.61156200 0.10828500 1
Ir Ir17 1 0.10828500 0.61156200 0.61156200 1
|
# generated using pymatgen
data_Ce2Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32641593
_cell_length_b 5.32641593
_cell_length_c 39.61415434
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ir7
_chemical_formula_sum 'Ce12 Ir42'
_cell_volume 973.30997454
_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
Ce Ce0 1 0.66666667 0.33333333 0.28303833 1.0
Ce Ce1 1 0.00000000 0.00000000 0.05029500 1.0
Ce Ce2 1 0.66666667 0.33333333 0.18620133 1.0
Ce Ce3 1 0.00000000 0.00000000 0.14713200 1.0
Ce Ce4 1 0.33333333 0.66666667 0.61637167 1.0
Ce Ce5 1 0.66666667 0.33333333 0.38362833 1.0
Ce Ce6 1 0.33333333 0.66666667 0.51953467 1.0
Ce Ce7 1 0.66666667 0.33333333 0.48046533 1.0
Ce Ce8 1 0.00000000 0.00000000 0.94970500 1.0
Ce Ce9 1 0.33333333 0.66666667 0.71696167 1.0
Ce Ce10 1 0.00000000 0.00000000 0.85286800 1.0
Ce Ce11 1 0.33333333 0.66666667 0.81379867 1.0
Ir Ir12 1 0.33333333 0.66666667 0.16666667 1.0
Ir Ir13 1 0.66666667 0.33333333 0.05551133 1.0
Ir Ir14 1 0.00000000 0.00000000 0.27782200 1.0
Ir Ir15 1 0.33333333 0.66666667 0.27752767 1.0
Ir Ir16 1 0.33333333 0.66666667 0.05580567 1.0
Ir Ir17 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir18 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir19 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir20 1 0.16557433 0.83442567 0.22286367 1.0
Ir Ir21 1 0.16557433 0.33114867 0.22286367 1.0
Ir Ir22 1 0.66885133 0.83442567 0.22286367 1.0
Ir Ir23 1 0.50109233 0.49890767 0.11046967 1.0
Ir Ir24 1 0.50109233 0.00218467 0.11046967 1.0
Ir Ir25 1 0.99781533 0.49890767 0.11046967 1.0
Ir Ir26 1 1.00000000 1.00000000 0.50000000 1.0
Ir Ir27 1 0.33333333 0.66666667 0.38884467 1.0
Ir Ir28 1 0.66666667 0.33333333 0.61115533 1.0
Ir Ir29 1 0.00000000 0.00000000 0.61086100 1.0
Ir Ir30 1 0.00000000 0.00000000 0.38913900 1.0
Ir Ir31 1 0.16666667 0.33333333 0.33333333 1.0
Ir Ir32 1 0.66666667 0.83333333 0.33333333 1.0
Ir Ir33 1 0.16666667 0.83333333 0.33333333 1.0
Ir Ir34 1 0.83224100 0.16775900 0.55619700 1.0
Ir Ir35 1 0.83224100 0.66448200 0.55619700 1.0
Ir Ir36 1 0.33551800 0.16775900 0.55619700 1.0
Ir Ir37 1 0.16775900 0.83224100 0.44380300 1.0
Ir Ir38 1 0.16775900 0.33551800 0.44380300 1.0
Ir Ir39 1 0.66448200 0.83224100 0.44380300 1.0
Ir Ir40 1 0.66666667 0.33333333 0.83333333 1.0
Ir Ir41 1 0.00000000 0.00000000 0.72217800 1.0
Ir Ir42 1 0.33333333 0.66666667 0.94448867 1.0
Ir Ir43 1 0.66666667 0.33333333 0.94419433 1.0
Ir Ir44 1 0.66666667 0.33333333 0.72247233 1.0
Ir Ir45 1 0.83333333 0.66666667 0.66666667 1.0
Ir Ir46 1 0.33333333 0.16666667 0.66666667 1.0
Ir Ir47 1 0.83333333 0.16666667 0.66666667 1.0
Ir Ir48 1 0.49890767 0.50109233 0.88953033 1.0
Ir Ir49 1 0.49890767 0.99781533 0.88953033 1.0
Ir Ir50 1 0.00218467 0.50109233 0.88953033 1.0
Ir Ir51 1 0.83442567 0.16557433 0.77713633 1.0
Ir Ir52 1 0.83442567 0.66885133 0.77713633 1.0
Ir Ir53 1 0.33114867 0.16557433 0.77713633 1.0
|
[
[
7.340430592974804,
4.351408969465737,
4.032996499570214
],
[
0.38873856268385204,
0.23044431072730923,
11.617610769116816
],
[
6.591961039448286,
3.907716043371683,
7.769132850835849
],
[
1.1372081162103695,
0.6741372368213634,
7.881474417851179
],
[
3.8645845778293273,
2.2909266400965227,
7.825303634343514
],
[
5.581835922495256,
3.308913638183254,
12.811375586018746
],
[
2.147333233163399,
1.2729396420097925,
2.8392316826682866
],
[
4.721447999594801,
2.798875476592004,
3.5480974834129877
],
[
3.0077211560638535,
1.782977803601042,
12.102509785274043
],
[
3.8645845778293273,
2.2909266400965227,
1.0462648793435132
],
[
5.117845943159981,
4.581853280193046,
1.5693973190152697
],
[
1.2532613653306532,
2.290926640096523,
0.5231324396717566
],
[
5.630740833319128,
1.7797659244516262,
5.832648033597825
],
[
3.002303008485737,
1.7797659244516268,
5.306086983916459
],
[
4.263778248804767,
4.085707297747342,
5.832648033597825
],
[
2.098428322339528,
2.80208735574142,
9.8179592350892
],
[
4.7268661471729185,
2.8020873557414196,
10.344520284770564
],
[
3.4653909068538886,
0.4961459824457041,
9.8179592350892
]
] |
[
[
5.2226464249973485,
0,
1.0462648793435132
],
[
2.5065227306613065,
4.581853280193046,
1.0462648793435132
],
[
0,
0,
13.55807751
]
] |
[
58,
58,
58,
58,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.549128
| 0
| 0.014709
| 166
| 166
|
[
"Ce",
"Ir"
] |
mp-1114597
|
mp-1114597
|
Rb2NaSmCl6
|
# generated using pymatgen
data_Rb2NaSmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71607223
_cell_length_b 7.71607223
_cell_length_c 7.71607223
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaSmCl6
_chemical_formula_sum 'Rb2 Na1 Sm1 Cl6'
_cell_volume 324.84325674
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Sm Sm3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75327400 0.24672600 0.24672600 1
Cl Cl5 1 0.24672600 0.24672600 0.75327400 1
Cl Cl6 1 0.24672600 0.75327400 0.75327400 1
Cl Cl7 1 0.24672600 0.75327400 0.24672600 1
Cl Cl8 1 0.75327400 0.24672600 0.75327400 1
Cl Cl9 1 0.75327400 0.75327400 0.24672600 1
|
# generated using pymatgen
data_Rb2NaSmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91217400
_cell_length_b 10.91217400
_cell_length_c 10.91217400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaSmCl6
_chemical_formula_sum 'Rb8 Na4 Sm4 Cl24'
_cell_volume 1299.37302551
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm12 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm13 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm14 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24672600 0.00000000 1.0
Cl Cl17 1 0.74672600 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75327400 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74672600 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25327400 1.0
Cl Cl21 1 0.75327400 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74672600 0.50000000 1.0
Cl Cl23 1 0.74672600 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25327400 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24672600 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75327400 1.0
Cl Cl27 1 0.75327400 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24672600 0.50000000 1.0
Cl Cl29 1 0.24672600 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75327400 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24672600 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75327400 1.0
Cl Cl33 1 0.25327400 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74672600 0.00000000 1.0
Cl Cl35 1 0.24672600 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25327400 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74672600 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25327400 1.0
Cl Cl39 1 0.25327400 0.50000000 0.00000000 1.0
|
[
[
2.2274381895385478,
1.5750366484965943,
3.8580361150000013
],
[
6.682314568615642,
4.7251099454897805,
11.574108344999997
],
[
4.4548763790770955,
3.1500732969931873,
7.716072229999998
],
[
0,
0,
0
],
[
3.326572019042722,
4.745736625438492,
5.761791752018979
],
[
2.1982676590083505,
1.5544099685478816,
7.716072229999998
],
[
5.5831807391114685,
1.554409968547883,
9.670352707981019
],
[
3.3265720190427226,
4.745736625438493,
9.670352707981019
],
[
5.5831807391114685,
1.5544099685478823,
5.76179175201898
],
[
6.7114850991458415,
4.745736625438493,
7.716072230000001
]
] |
[
[
6.682314568615644,
0,
3.858036114999999
],
[
2.2274381895385464,
6.3001465939863746,
3.8580361149999987
],
[
0,
0,
7.716072229999999
]
] |
[
37,
37,
11,
62,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.447102
| 5.0961
| 0.015375
| 225
| 225
|
[
"Cl",
"Na",
"Rb",
"Sm"
] |
mp-1232278
|
mp-1232278
|
Tb2MgSe4
|
# generated using pymatgen
data_Tb2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55384653
_cell_length_b 7.55384653
_cell_length_c 7.55384653
_cell_angle_alpha 110.58179003
_cell_angle_beta 110.58179003
_cell_angle_gamma 107.27220932
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2MgSe4
_chemical_formula_sum 'Tb4 Mg2 Se8'
_cell_volume 331.43992280
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.75678300 0.38178300 1
Tb Tb1 1 0.50678300 0.12500000 0.88178300 1
Tb Tb2 1 0.37500000 0.49321700 0.61821700 1
Tb Tb3 1 0.24321700 0.62500000 0.11821700 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.75000000 0.25000000 0.50000000 1
Se Se6 1 0.50673800 0.37806300 0.26288200 1
Se Se7 1 0.75614400 0.49326200 0.87132500 1
Se Se8 1 0.11518100 0.24385600 0.73711800 1
Se Se9 1 0.62193700 0.88481900 0.12867500 1
Se Se10 1 0.24326200 0.00614400 0.37132500 1
Se Se11 1 0.99385600 0.36518100 0.23711800 1
Se Se12 1 0.63481900 0.87193700 0.62867500 1
Se Se13 1 0.12806300 0.75673800 0.76288200 1
|
# generated using pymatgen
data_Tb2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60247399
_cell_length_b 8.60247399
_cell_length_c 8.95752599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2MgSe4
_chemical_formula_sum 'Tb8 Mg4 Se16'
_cell_volume 662.87984432
_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 0.86821700 0.75000000 0.62500000 1.0
Tb Tb1 1 0.75000000 0.13178300 0.37500000 1.0
Tb Tb2 1 0.63178300 0.75000000 0.12500000 1.0
Tb Tb3 1 0.75000000 0.36821700 0.87500000 1.0
Tb Tb4 1 0.36821700 0.25000000 0.12500000 1.0
Tb Tb5 1 0.25000000 0.63178300 0.87500000 1.0
Tb Tb6 1 0.13178300 0.25000000 0.62500000 1.0
Tb Tb7 1 0.25000000 0.86821700 0.37500000 1.0
Mg Mg8 1 0.00000000 0.50000000 0.25000000 1.0
Mg Mg9 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.75000000 1.0
Mg Mg11 1 0.00000000 0.00000000 0.00000000 1.0
Se Se12 1 0.93289650 0.69577850 0.93904050 1.0
Se Se13 1 0.69577850 0.06710350 0.06095950 1.0
Se Se14 1 0.56710350 0.80422150 0.43904050 1.0
Se Se15 1 0.80422150 0.43289650 0.56095950 1.0
Se Se16 1 0.93289650 0.80422150 0.31095950 1.0
Se Se17 1 0.19577850 0.93289650 0.68904050 1.0
Se Se18 1 0.56710350 0.69577850 0.81095950 1.0
Se Se19 1 0.30422150 0.56710350 0.18904050 1.0
Se Se20 1 0.43289650 0.19577850 0.43904050 1.0
Se Se21 1 0.19577850 0.56710350 0.56095950 1.0
Se Se22 1 0.06710350 0.30422150 0.93904050 1.0
Se Se23 1 0.30422150 0.93289650 0.06095950 1.0
Se Se24 1 0.43289650 0.30422150 0.81095950 1.0
Se Se25 1 0.69577850 0.43289650 0.18904050 1.0
Se Se26 1 0.06710350 0.19577850 0.31095950 1.0
Se Se27 1 0.80422150 0.06710350 0.68904050 1.0
|
[
[
2.992301484841299,
2.326721716005244,
1.2429442017590724
],
[
-0.05874585941923586,
1.5090620682710598,
3.8617342609536167
],
[
-0.5190744769414469,
5.429017337345569,
2.7403213911459807
],
[
4.371359831181454,
3.1443813637394284,
-2.5339790631901433
],
[
0,
0,
0
],
[
0.7767667629843344,
4.653443432010489,
-1.1214128697620787
],
[
4.78894838591061,
0.7146510239231998,
-0.3737046234105863
],
[
-1.378015341108348,
3.8588648636990754,
4.947192820675749
],
[
-0.005153370711480322,
3.1441021571335077,
1.021218967333803
],
[
3.3800613055712887,
4.691564440605518,
-0.2836863739304391
],
[
2.110441901932585,
3.938792408087288,
3.4932368910228075
],
[
4.923753555147567,
0.7945785683114122,
3.403218641594377
],
[
1.7309910263927213,
1.5093412748769808,
-1.4852408394190761
],
[
-1.979345503810802,
6.166470234085621,
-0.10019390252958074
]
] |
[
[
7.071694417555767,
0,
-2.6555103949488985
],
[
-3.6787739277247313,
6.20459124268065,
-2.242825739716839
],
[
0,
0,
7.5538465299999995
]
] |
[
65,
65,
65,
65,
12,
12,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.887239
| 1.8789
| 0.077573
| 122
| 122
|
[
"Mg",
"Se",
"Tb"
] |
mp-1084838
|
mp-1084838
|
Y(GePt)2
|
# generated using pymatgen
data_Y(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31499300
_cell_length_b 4.33115000
_cell_length_c 10.19292600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(GePt)2
_chemical_formula_sum 'Y2 Ge4 Pt4'
_cell_volume 190.49439056
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25624700 0.00000000 0.75028000 1
Y Y1 1 0.75624700 0.50000000 0.24972000 1
Ge Ge2 1 0.23202300 0.00000000 0.13470400 1
Ge Ge3 1 0.73202300 0.50000000 0.86529600 1
Ge Ge4 1 0.27622200 0.50000000 0.49943600 1
Ge Ge5 1 0.77622200 0.00000000 0.50056400 1
Pt Pt6 1 0.27690900 0.00000000 0.37256100 1
Pt Pt7 1 0.77690900 0.50000000 0.62743900 1
Pt Pt8 1 0.23059800 0.50000000 0.99994800 1
Pt Pt9 1 0.73059800 0.00000000 0.00005200 1
|
# generated using pymatgen
data_Y(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31499300
_cell_length_b 4.33115000
_cell_length_c 10.19292600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(GePt)2
_chemical_formula_sum 'Y2 Ge4 Pt4'
_cell_volume 190.49439056
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25624700 0.00000000 0.75028000 1.0
Y Y1 1 0.75624700 0.50000000 0.24972000 1.0
Ge Ge2 1 0.23202300 0.00000000 0.13470400 1.0
Ge Ge3 1 0.73202300 0.50000000 0.86529600 1.0
Ge Ge4 1 0.27622200 0.50000000 0.49943600 1.0
Ge Ge5 1 0.77622200 0.00000000 0.50056400 1.0
Pt Pt6 1 0.27690900 0.00000000 0.37256100 1.0
Pt Pt7 1 0.77690900 0.50000000 0.62743900 1.0
Pt Pt8 1 0.23059800 0.50000000 0.99994800 1.0
Pt Pt9 1 0.73059800 0.00000000 0.00005200 1.0
|
[
[
1.1057040112710002,
0,
7.64754851928
],
[
3.263200511271,
2.165575,
2.5453774807200005
],
[
1.0011776208390002,
0,
1.3730279039039999
],
[
3.158674120839,
2.165575,
8.819898096095999
],
[
1.1918959964459999,
2.165575,
5.090714189736
],
[
3.3493924964460002,
0,
5.102211810264
],
[
1.1948603966370002,
0,
3.797486703486
],
[
3.352356896637,
2.165575,
6.395439296514
],
[
0.995028755814,
2.165575,
10.192395967848
],
[
3.152525255814,
0,
0.000530032152000193
]
] |
[
[
4.314993,
0,
2.6421711828966176e-16
],
[
-2.6520644920635295e-16,
4.33115,
2.6520644920635295e-16
],
[
0,
0,
10.192926
]
] |
[
39,
39,
32,
32,
32,
32,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.862346
| 0
| 0.007058
| 31
| 31
|
[
"Ge",
"Pt",
"Y"
] |
mp-1215333
|
mp-1215333
|
ZrAlCo4
|
# generated using pymatgen
data_ZrAlCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77807184
_cell_length_b 4.77807184
_cell_length_c 4.77807184
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlCo4
_chemical_formula_sum 'Zr1 Al1 Co4'
_cell_volume 77.13349821
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.25000000 0.25000000 0.25000000 1
Co Co2 1 0.62331300 0.62331300 0.13006100 1
Co Co3 1 0.62331300 0.13006100 0.62331300 1
Co Co4 1 0.13006100 0.62331300 0.62331300 1
Co Co5 1 0.62331300 0.62331300 0.62331300 1
|
# generated using pymatgen
data_ZrAlCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75721400
_cell_length_b 6.75721400
_cell_length_c 6.75721400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlCo4
_chemical_formula_sum 'Zr4 Al4 Co16'
_cell_volume 308.53399259
_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 0.00000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.75000000 0.25000000 0.25000000 1.0
Al Al5 1 0.75000000 0.75000000 0.75000000 1.0
Al Al6 1 0.25000000 0.25000000 0.75000000 1.0
Al Al7 1 0.25000000 0.75000000 0.25000000 1.0
Co Co8 1 0.62331300 0.12331300 0.87668700 1.0
Co Co9 1 0.87668700 0.87668700 0.37668700 1.0
Co Co10 1 0.87668700 0.12331300 0.62331300 1.0
Co Co11 1 0.62331300 0.87668700 0.12331300 1.0
Co Co12 1 0.62331300 0.62331300 0.37668700 1.0
Co Co13 1 0.87668700 0.37668700 0.87668700 1.0
Co Co14 1 0.87668700 0.62331300 0.12331300 1.0
Co Co15 1 0.62331300 0.37668700 0.62331300 1.0
Co Co16 1 0.12331300 0.12331300 0.37668700 1.0
Co Co17 1 0.37668700 0.87668700 0.87668700 1.0
Co Co18 1 0.37668700 0.12331300 0.12331300 1.0
Co Co19 1 0.12331300 0.87668700 0.62331300 1.0
Co Co20 1 0.12331300 0.62331300 0.87668700 1.0
Co Co21 1 0.37668700 0.37668700 0.37668700 1.0
Co Co22 1 0.37668700 0.62331300 0.62331300 1.0
Co Co23 1 0.12331300 0.37668700 0.12331300 1.0
|
[
[
0,
0,
0
],
[
4.137931594547055,
2.925959490590285,
7.167107759999999
],
[
2.75862106303137,
3.393875031046163,
4.77807184
],
[
2.0782733847401955,
1.4695612035093093,
3.5996750943881595
],
[
2.0782733847401955,
1.4695612035093093,
5.956468585611839
],
[
4.11931641961372,
1.4695612035093093,
4.77807184
]
] |
[
[
4.137931594547056,
0,
2.3890359199999995
],
[
1.379310531515684,
3.9012793207870478,
2.38903592
],
[
0,
0,
4.778071839999999
]
] |
[
40,
13,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.330032
| 0
| 0.043804
| 216
| 216
|
[
"Al",
"Co",
"Zr"
] |
mp-1100876
|
mp-1100876
|
YBO3
|
# generated using pymatgen
data_YBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95142725
_cell_length_b 3.98674911
_cell_length_c 8.41153500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.71590228
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBO3
_chemical_formula_sum 'Y2 B2 O6'
_cell_volume 123.10561187
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07996300 0.07718800 0.00017200 1
Y Y1 1 0.07996300 0.07718800 0.49982800 1
B B2 1 0.49699000 0.76832600 0.75000000 1
B B3 1 0.76759900 0.49054500 0.25000000 1
O O4 1 0.99555700 0.84900600 0.25000000 1
O O5 1 0.33171300 0.67095800 0.60185200 1
O O6 1 0.33171300 0.67095800 0.89814800 1
O O7 1 0.67070000 0.32385000 0.39763900 1
O O8 1 0.67070000 0.32385000 0.10236100 1
O O9 1 0.85810100 0.00013100 0.75000000 1
|
# generated using pymatgen
data_YBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45537000
_cell_length_b 6.57005097
_cell_length_c 8.41153500
_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 246.22251975
_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 0.57718800 0.50000000 0.00000000 1.0
Y Y1 1 0.57718800 0.50000000 0.50000000 1.0
Y Y2 1 0.07718800 0.00000000 0.00000000 1.0
Y Y3 1 0.07718800 0.00000000 0.50000000 1.0
B B4 1 0.13127050 0.36294450 0.75000000 1.0
B B5 1 0.13127050 0.63705550 0.25000000 1.0
B B6 1 0.63127050 0.86294450 0.75000000 1.0
B B7 1 0.63127050 0.13705550 0.25000000 1.0
O O8 1 0.42089400 0.57188800 0.25000000 1.0
O O9 1 0.99994800 0.32899000 0.60168000 1.0
O O10 1 0.99994800 0.32899000 0.89832000 1.0
O O11 1 0.99994800 0.67101000 0.39832000 1.0
O O12 1 0.99994800 0.67101000 0.10168000 1.0
O O13 1 0.92089400 0.92811200 0.75000000 1.0
O O14 1 0.92089400 0.07188800 0.25000000 1.0
O O15 1 0.49994800 0.82899000 0.60168000 1.0
O O16 1 0.49994800 0.82899000 0.89832000 1.0
O O17 1 0.49994800 0.17101000 0.39832000 1.0
O O18 1 0.49994800 0.17101000 0.10168000 1.0
O O19 1 0.42089400 0.42811200 0.75000000 1.0
|
[
[
0.20210675472580092,
0.28588962307663895,
0.0014467840200000383
],
[
0.20210675472580092,
0.28588962307663895,
4.204320715980001
],
[
0.8304501651389137,
2.8457328929364887,
6.3086512500000005
],
[
2.3095010266376796,
1.8168850747801453,
2.1028837500000006
],
[
2.681489068769635,
3.1445562176737956,
2.1028837500000006
],
[
0.32099917869255923,
2.4851004005837116,
5.062499162820001
],
[
0.32099917869255923,
2.4851004005837116,
7.55480333718
],
[
2.1725060714737197,
1.1994786033239562,
3.3447543658650005
],
[
2.1725060714737197,
1.1994786033239562,
0.8610131341350002
],
[
3.3905304345094422,
0.0004851990027340999,
6.3086512500000005
]
] |
[
[
3.95142725,
0,
2.419551366888064e-16
],
[
-1.4751155939517684,
3.703809181176335,
2.4411797682825297e-16
],
[
0,
0,
8.411535
]
] |
[
39,
39,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.454287
| 4.4
| 0.076496
| 40
| 40
|
[
"B",
"O",
"Y"
] |
mp-998605
|
mp-998605
|
RbPbCl3
|
# generated using pymatgen
data_RbPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71715466
_cell_length_b 5.71715466
_cell_length_c 5.71394563
_cell_angle_alpha 89.90838683
_cell_angle_beta 89.90838683
_cell_angle_gamma 90.07350049
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPbCl3
_chemical_formula_sum 'Rb1 Pb1 Cl3'
_cell_volume 186.76458044
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00521400 0.00521400 0.99887300 1
Pb Pb1 1 0.50410700 0.50410700 0.48573300 1
Cl Cl2 1 0.50560700 0.00380100 0.48346900 1
Cl Cl3 1 0.49209300 0.49209300 0.98484200 1
Cl Cl4 1 0.00380100 0.50560700 0.48346900 1
|
# generated using pymatgen
data_RbPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08009000
_cell_length_b 8.09046200
_cell_length_c 5.71394563
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.12964382
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPbCl3
_chemical_formula_sum 'Rb2 Pb2 Cl6'
_cell_volume 373.52916062
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99478600 0.00000000 0.99887300 1.0
Rb Rb1 1 0.49478600 0.50000000 0.99887300 1.0
Pb Pb2 1 0.49589300 0.00000000 0.48573300 1.0
Pb Pb3 1 0.99589300 0.50000000 0.48573300 1.0
Cl Cl4 1 0.74529600 0.74909700 0.48346900 1.0
Cl Cl5 1 0.50790700 0.00000000 0.98484200 1.0
Cl Cl6 1 0.74529600 0.25090300 0.48346900 1.0
Cl Cl7 1 0.24529600 0.24909700 0.48346900 1.0
Cl Cl8 1 0.00790700 0.50000000 0.98484200 1.0
Cl Cl9 1 0.24529600 0.75090300 0.48346900 1.0
|
[
[
0.01554507122050142,
5.687333446986106,
0.03709481779009043
],
[
2.943028922542848,
2.835091009550075,
2.880996111297158
],
[
2.95595154913114,
2.8265152956070976,
0.02063764618262526
],
[
0.09126084511799308,
2.9037767610906995,
2.816958345643213
],
[
2.960544673511042,
5.6954117695203905,
2.893220457937834
]
] |
[
[
5.713938325734139,
0,
-0.009136317784048838
],
[
0.009153187446747082,
5.717142628651897,
0.007334110072913226
],
[
0,
0,
5.71715466
]
] |
[
37,
82,
17,
17,
17
] |
[
1,
1,
1
] | -1.82863
| 3.0393
| 0.038133
| 8
| 8
|
[
"Cl",
"Pb",
"Rb"
] |
mp-1224462
|
mp-1224462
|
H2CBrCl
|
# generated using pymatgen
data_H2CBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86739600
_cell_length_b 6.85111370
_cell_length_c 15.90552770
_cell_angle_alpha 91.99901258
_cell_angle_beta 81.19862379
_cell_angle_gamma 110.80733436
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2CBrCl
_chemical_formula_sum 'H8 C4 Br4 Cl4'
_cell_volume 489.86303058
_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
H H0 1 0.01466000 0.79661700 0.53996100 1
H H1 1 0.25800500 0.70338300 0.96003900 1
H H2 1 0.98534000 0.20338300 0.46003900 1
H H3 1 0.74199500 0.29661700 0.03996100 1
H H4 1 0.82886100 0.78886600 0.64859000 1
H H5 1 0.18858600 0.71113400 0.85141000 1
H H6 1 0.17113900 0.21113400 0.35141000 1
H H7 1 0.81141400 0.28886600 0.14859000 1
C C8 1 0.03166100 0.79225700 0.60746600 1
C C9 1 0.34686900 0.70774300 0.89253400 1
C C10 1 0.96833900 0.20774300 0.39253400 1
C C11 1 0.65313100 0.29225700 0.10746600 1
Br Br12 1 0.34525300 0.05287100 0.63085900 1
Br Br13 1 0.42324000 0.44712900 0.86914100 1
Br Br14 1 0.65474700 0.94712900 0.36914100 1
Br Br15 1 0.57676000 0.55287100 0.13085900 1
Cl Cl16 1 0.10949200 0.56756200 0.62923900 1
Cl Cl17 1 0.67116900 0.93243800 0.87076100 1
Cl Cl18 1 0.89050800 0.43243800 0.37076100 1
Cl Cl19 1 0.32883100 0.06756200 0.12923900 1
|
# generated using pymatgen
data_H2CBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.80857103
_cell_length_b 4.86739600
_cell_length_c 16.84738287
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.12909481
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2CBrCl
_chemical_formula_sum 'H16 C8 Br8 Cl8'
_cell_volume 979.72606085
_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 0.33171150 0.88633250 0.96003900 1.0
H H1 1 0.16828850 0.38633250 0.53996100 1.0
H H2 1 0.66828850 0.11366750 0.03996100 1.0
H H3 1 0.83171150 0.61366750 0.46003900 1.0
H H4 1 0.28127250 0.75872350 0.85141000 1.0
H H5 1 0.21872750 0.25872350 0.64859000 1.0
H H6 1 0.71872750 0.24127650 0.14859000 1.0
H H7 1 0.78127250 0.74127650 0.35141000 1.0
H H8 1 0.83171150 0.38633250 0.96003900 1.0
H H9 1 0.66828850 0.88633250 0.53996100 1.0
H H10 1 0.16828850 0.61366750 0.03996100 1.0
H H11 1 0.33171150 0.11366750 0.46003900 1.0
H H12 1 0.78127250 0.25872350 0.85141000 1.0
H H13 1 0.71872750 0.75872350 0.64859000 1.0
H H14 1 0.21872750 0.74127650 0.14859000 1.0
H H15 1 0.28127250 0.24127650 0.35141000 1.0
C C16 1 0.30013900 0.93926600 0.89253400 1.0
C C17 1 0.19986100 0.43926600 0.60746600 1.0
C C18 1 0.69986100 0.06073400 0.10746600 1.0
C C19 1 0.80013900 0.56073400 0.39253400 1.0
C C20 1 0.80013900 0.43926600 0.89253400 1.0
C C21 1 0.69986100 0.93926600 0.60746600 1.0
C C22 1 0.19986100 0.56073400 0.10746600 1.0
C C23 1 0.30013900 0.06073400 0.39253400 1.0
Br Br24 1 0.65813550 0.63424750 0.86914100 1.0
Br Br25 1 0.34186450 0.63424750 0.63085900 1.0
Br Br26 1 0.34186450 0.36575250 0.13085900 1.0
Br Br27 1 0.65813550 0.36575250 0.36914100 1.0
Br Br28 1 0.15813550 0.13424750 0.86914100 1.0
Br Br29 1 0.84186450 0.13424750 0.63085900 1.0
Br Br30 1 0.84186450 0.86575250 0.13085900 1.0
Br Br31 1 0.15813550 0.86575250 0.36914100 1.0
Cl Cl32 1 0.40160000 0.14033100 0.87076100 1.0
Cl Cl33 1 0.09840000 0.64033100 0.62923900 1.0
Cl Cl34 1 0.59840000 0.85966900 0.12923900 1.0
Cl Cl35 1 0.90160000 0.35966900 0.37076100 1.0
Cl Cl36 1 0.90160000 0.64033100 0.87076100 1.0
Cl Cl37 1 0.59840000 0.14033100 0.62923900 1.0
Cl Cl38 1 0.09840000 0.35966900 0.12923900 1.0
Cl Cl39 1 0.40160000 0.85966900 0.37076100 1.0
|
[
[
2.948247161705757,
5.1006293349506695,
9.153663520652778
],
[
4.344913535340905,
4.503664827019266,
16.038740252962942
],
[
4.246220137837933,
1.3022334396959543,
8.0023981237981
],
[
2.8495537642027853,
1.8991979476273573,
1.1173213914879354
],
[
2.073340484388309,
5.051000745584382,
10.744942116275663
],
[
3.992200964164114,
4.553293416385551,
14.257385963381235
],
[
5.121126815155381,
1.3518620290622398,
6.411119528175215
],
[
3.2022663353795764,
1.8495693582610713,
2.8986756810696432
],
[
3.0405993772611204,
5.072712853253209,
10.241069765269414
],
[
4.761780543123404,
4.531581308716724,
15.030177833393719
],
[
4.153867922282569,
1.3301499213934136,
6.914991879181463
],
[
2.4326867564202868,
1.8712814659298977,
2.12588381105716
],
[
1.5324459870776659,
0.3385257577583416,
10.278640056649191
],
[
5.761301228089579,
2.86290562956497,
14.77725991593436
],
[
5.662021312466024,
6.064337016888281,
6.877421587801686
],
[
1.433166071454111,
3.5399571450816527,
2.3788017285165184
],
[
3.96001425368979,
3.634021602103987,
10.699044249253076
],
[
5.776648342745157,
5.970272559865947,
14.87169370231367
],
[
3.2344530458539005,
2.768841172542636,
6.457017395197802
],
[
1.4178189567985329,
0.43259021478067505,
2.284367942137206
]
] |
[
[
4.810080983685473,
0,
0.7447581830388987
],
[
2.3843863158582175,
6.402862774646622,
0.5057757614119786
],
[
0,
0,
15.9055277
]
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
35,
35,
35,
35,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.465912
| 4.6626
| 0.067797
| 15
| 15
|
[
"Br",
"C",
"Cl",
"H"
] |
mp-756374
|
mp-756374
|
SrPt3O4
|
# generated using pymatgen
data_SrPt3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94216900
_cell_length_b 5.94216900
_cell_length_c 5.94216900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPt3O4
_chemical_formula_sum 'Sr2 Pt6 O8'
_cell_volume 209.81425823
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.50000000 0.00000000 0.75000000 1
Pt Pt3 1 0.50000000 0.00000000 0.25000000 1
Pt Pt4 1 0.75000000 0.50000000 0.00000000 1
Pt Pt5 1 0.00000000 0.75000000 0.50000000 1
Pt Pt6 1 0.00000000 0.25000000 0.50000000 1
Pt Pt7 1 0.25000000 0.50000000 0.00000000 1
O O8 1 0.75000000 0.75000000 0.75000000 1
O O9 1 0.75000000 0.25000000 0.75000000 1
O O10 1 0.75000000 0.75000000 0.25000000 1
O O11 1 0.75000000 0.25000000 0.25000000 1
O O12 1 0.25000000 0.75000000 0.75000000 1
O O13 1 0.25000000 0.75000000 0.25000000 1
O O14 1 0.25000000 0.25000000 0.75000000 1
O O15 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_SrPt3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94216900
_cell_length_b 5.94216900
_cell_length_c 5.94216900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPt3O4
_chemical_formula_sum 'Sr2 Pt6 O8'
_cell_volume 209.81425823
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt2 1 0.50000000 0.00000000 0.75000000 1.0
Pt Pt3 1 0.50000000 0.00000000 0.25000000 1.0
Pt Pt4 1 0.75000000 0.50000000 0.00000000 1.0
Pt Pt5 1 0.00000000 0.75000000 0.50000000 1.0
Pt Pt6 1 0.00000000 0.25000000 0.50000000 1.0
Pt Pt7 1 0.25000000 0.50000000 0.00000000 1.0
O O8 1 0.75000000 0.75000000 0.75000000 1.0
O O9 1 0.75000000 0.25000000 0.75000000 1.0
O O10 1 0.75000000 0.75000000 0.25000000 1.0
O O11 1 0.75000000 0.25000000 0.25000000 1.0
O O12 1 0.25000000 0.75000000 0.75000000 1.0
O O13 1 0.25000000 0.75000000 0.25000000 1.0
O O14 1 0.25000000 0.25000000 0.75000000 1.0
O O15 1 0.25000000 0.25000000 0.25000000 1.0
|
[
[
2.9710845,
2.9710845,
2.9710845000000004
],
[
0,
0,
0
],
[
2.9710845,
0,
4.45662675
],
[
2.9710845,
0,
1.4855422500000002
],
[
4.45662675,
2.9710845,
4.548161403651643e-16
],
[
-2.7288968421909854e-16,
4.45662675,
2.9710845000000004
],
[
-9.096322807303285e-17,
1.48554225,
2.9710845
],
[
1.4855422499999997,
2.9710845,
2.7288968421909854e-16
],
[
4.45662675,
4.45662675,
4.456626750000001
],
[
4.45662675,
1.48554225,
4.45662675
],
[
4.45662675,
4.45662675,
1.4855422500000004
],
[
4.45662675,
1.48554225,
1.4855422500000004
],
[
1.4855422499999997,
4.45662675,
4.45662675
],
[
1.4855422499999997,
4.45662675,
1.4855422500000004
],
[
1.48554225,
1.48554225,
4.45662675
],
[
1.48554225,
1.48554225,
1.4855422500000002
]
] |
[
[
5.942169,
0,
3.638529122921314e-16
],
[
-3.638529122921314e-16,
5.942169,
3.638529122921314e-16
],
[
0,
0,
5.942169
]
] |
[
38,
38,
78,
78,
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.37768
| 0
| 0
| 223
| 223
|
[
"O",
"Pt",
"Sr"
] |
mp-1094624
|
mp-1094624
|
MgGa2
|
# generated using pymatgen
data_MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61054947
_cell_length_b 5.61054947
_cell_length_c 7.22768949
_cell_angle_alpha 71.33572071
_cell_angle_beta 71.33572071
_cell_angle_gamma 32.91788838
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa2
_chemical_formula_sum 'Mg2 Ga4'
_cell_volume 116.55307178
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81119500 0.81119500 0.64747700 1
Mg Mg1 1 0.18880500 0.18880500 0.35252300 1
Ga Ga2 1 0.13410000 0.13410000 0.97404600 1
Ga Ga3 1 0.52680000 0.52680000 0.70386800 1
Ga Ga4 1 0.47320000 0.47320000 0.29613200 1
Ga Ga5 1 0.86590000 0.86590000 0.02595400 1
|
# generated using pymatgen
data_MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.76129200
_cell_length_b 3.17925400
_cell_length_c 7.22768949
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.49327810
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa2
_chemical_formula_sum 'Mg4 Ga8'
_cell_volume 233.10614348
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.81119500 0.00000000 0.35252300 1.0
Mg Mg1 1 0.68880500 0.50000000 0.64747700 1.0
Mg Mg2 1 0.31119500 0.50000000 0.35252300 1.0
Mg Mg3 1 0.18880500 0.00000000 0.64747700 1.0
Ga Ga4 1 0.63410000 0.50000000 0.02595400 1.0
Ga Ga5 1 0.52680000 0.00000000 0.29613200 1.0
Ga Ga6 1 0.97320000 0.50000000 0.70386800 1.0
Ga Ga7 1 0.86590000 0.00000000 0.97404600 1.0
Ga Ga8 1 0.13410000 0.00000000 0.02595400 1.0
Ga Ga9 1 0.02680000 0.50000000 0.29613200 1.0
Ga Ga10 1 0.47320000 0.00000000 0.70386800 1.0
Ga Ga11 1 0.36590000 0.50000000 0.97404600 1.0
|
[
[
7.300454527842776e-16,
1.9153250907903718,
4.001763392971448
],
[
1.5896269994857344,
3.1569057579434325,
1.4304246141618848
],
[
1.5896269994857344,
3.711858535103398,
5.726154051814713
],
[
3.49485202685715e-16,
4.800359275241672,
3.3880767425623066
],
[
1.589626999485734,
0.2718715734921318,
2.044111264571027
],
[
1.3508717341628611e-17,
1.3603723136304062,
-0.2939660446813809
]
] |
[
[
3.1792539989714683,
0,
1.9467316167584155e-16
],
[
-1.5896269994857342,
5.072230848733804,
-1.795501482866668
],
[
0,
0,
7.22768949
]
] |
[
12,
12,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.062452
| 0
| 0.067186
| 12
| 12
|
[
"Ga",
"Mg"
] |
mp-1189967
|
mp-1189967
|
Pr3Os
|
# generated using pymatgen
data_Pr3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59266100
_cell_length_b 7.53477100
_cell_length_c 9.76169500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Os
_chemical_formula_sum 'Pr12 Os4'
_cell_volume 484.90430109
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.32635800 0.67397000 0.06684900 1
Pr Pr1 1 0.17364200 0.17397000 0.43315100 1
Pr Pr2 1 0.67364200 0.32603000 0.56684900 1
Pr Pr3 1 0.82635800 0.82603000 0.93315100 1
Pr Pr4 1 0.67364200 0.32603000 0.93315100 1
Pr Pr5 1 0.82635800 0.82603000 0.56684900 1
Pr Pr6 1 0.32635800 0.67397000 0.43315100 1
Pr Pr7 1 0.17364200 0.17397000 0.06684900 1
Pr Pr8 1 0.85846400 0.54098100 0.25000000 1
Pr Pr9 1 0.64153600 0.04098100 0.25000000 1
Pr Pr10 1 0.14153600 0.45901900 0.75000000 1
Pr Pr11 1 0.35846400 0.95901900 0.75000000 1
Os Os12 1 0.05077000 0.88590100 0.25000000 1
Os Os13 1 0.44923000 0.38590100 0.25000000 1
Os Os14 1 0.94923000 0.11409900 0.75000000 1
Os Os15 1 0.55077000 0.61409900 0.75000000 1
|
# generated using pymatgen
data_Pr3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59266100
_cell_length_b 7.53477100
_cell_length_c 9.76169500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Os
_chemical_formula_sum 'Pr12 Os4'
_cell_volume 484.90430109
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.32635800 0.67397000 0.06684900 1.0
Pr Pr1 1 0.17364200 0.17397000 0.43315100 1.0
Pr Pr2 1 0.67364200 0.32603000 0.56684900 1.0
Pr Pr3 1 0.82635800 0.82603000 0.93315100 1.0
Pr Pr4 1 0.67364200 0.32603000 0.93315100 1.0
Pr Pr5 1 0.82635800 0.82603000 0.56684900 1.0
Pr Pr6 1 0.32635800 0.67397000 0.43315100 1.0
Pr Pr7 1 0.17364200 0.17397000 0.06684900 1.0
Pr Pr8 1 0.85846400 0.54098100 0.25000000 1.0
Pr Pr9 1 0.64153600 0.04098100 0.25000000 1.0
Pr Pr10 1 0.14153600 0.45901900 0.75000000 1.0
Pr Pr11 1 0.35846400 0.95901900 0.75000000 1.0
Os Os12 1 0.05077000 0.88590100 0.25000000 1.0
Os Os13 1 0.44923000 0.38590100 0.25000000 1.0
Os Os14 1 0.94923000 0.11409900 0.75000000 1.0
Os Os15 1 0.55077000 0.61409900 0.75000000 1.0
|
[
[
2.1515676586379993,
5.07820961087,
0.6525595490550005
],
[
1.144762841362,
1.31082411087,
4.228287950945
],
[
4.4410933413619995,
2.45656138913,
5.5334070490550005
],
[
5.447898158638,
6.2239468891300005,
9.109135450945
],
[
4.4410933413619995,
2.45656138913,
9.109135450944999
],
[
5.447898158638,
6.2239468891300005,
5.533407049055001
],
[
2.1515676586379993,
5.07820961087,
4.228287950945
],
[
1.144762841362,
1.31082411087,
0.6525595490550001
],
[
5.659562132704,
4.076167950351,
2.4404237500000003
],
[
4.2294293672959995,
0.308782450351,
2.4404237500000003
],
[
0.9330988672959997,
3.458603049649,
7.32127125
],
[
2.3632316327039993,
7.225988549649,
7.321271250000001
],
[
0.3347093989699996,
6.675061163671001,
2.4404237500000003
],
[
2.96162110103,
2.907675663671,
2.4404237500000003
],
[
6.257951601029999,
0.8597098363290001,
7.32127125
],
[
3.6310398989699992,
4.627095336329,
7.321271250000001
]
] |
[
[
6.592661,
0,
4.036840595756794e-16
],
[
-4.613716593729151e-16,
7.534771,
4.613716593729151e-16
],
[
0,
0,
9.761695
]
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.075751
| 0
| 0
| 62
| 62
|
[
"Os",
"Pr"
] |
mp-997028
|
mp-997028
|
AgO2F
|
# generated using pymatgen
data_AgO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35588620
_cell_length_b 5.35588620
_cell_length_c 4.40860000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 97.33265274
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgO2F
_chemical_formula_sum 'Ag2 O4 F2'
_cell_volume 125.42873943
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28175200 0.28175200 0.00000000 1
Ag Ag1 1 0.71824800 0.71824800 0.50000000 1
O O2 1 0.96876700 0.20795000 0.71148600 1
O O3 1 0.03123300 0.79205000 0.21148600 1
O O4 1 0.79205000 0.03123300 0.78851400 1
O O5 1 0.20795000 0.96876700 0.28851400 1
F F6 1 0.62197600 0.37802400 0.25000000 1
F F7 1 0.37802400 0.62197600 0.75000000 1
|
# generated using pymatgen
data_AgO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07451600
_cell_length_b 8.04321400
_cell_length_c 4.40860000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgO2F
_chemical_formula_sum 'Ag4 O8 F4'
_cell_volume 250.85747857
_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 0.28175200 0.00000000 0.00000000 1.0
Ag Ag1 1 0.71824800 0.00000000 0.50000000 1.0
Ag Ag2 1 0.78175200 0.50000000 0.00000000 1.0
Ag Ag3 1 0.21824800 0.50000000 0.50000000 1.0
O O4 1 0.58835850 0.61959150 0.71148600 1.0
O O5 1 0.41164150 0.38040850 0.21148600 1.0
O O6 1 0.41164150 0.61959150 0.78851400 1.0
O O7 1 0.58835850 0.38040850 0.28851400 1.0
O O8 1 0.08835850 0.11959150 0.71148600 1.0
O O9 1 0.91164150 0.88040850 0.21148600 1.0
O O10 1 0.91164150 0.11959150 0.78851400 1.0
O O11 1 0.08835850 0.88040850 0.28851400 1.0
F F12 1 0.50000000 0.87802400 0.25000000 1.0
F F13 1 0.50000000 0.12197600 0.75000000 1.0
F F14 1 0.00000000 0.37802400 0.25000000 1.0
F F15 1 0.00000000 0.62197600 0.75000000 1.0
|
[
[
-9.164586690256366e-17,
1.4966905881168533,
1.3164341408854972
],
[
2.2042999999999995,
3.8153944658201313,
3.3558810188489403
],
[
1.2719428204,
1.1046480869661959,
5.046457208492177
],
[
3.476242820399999,
4.207436966970788,
-0.3741420487577385
],
[
0.9323571795999998,
0.16591235248961383,
4.220779690409386
],
[
3.1366571796,
5.14617270144737,
0.45153546932505184
],
[
3.30645,
2.0080956404294747,
3.0728264162058507
],
[
1.1021499999999997,
3.3039894135075096,
1.5994887435285863
]
] |
[
[
4.4086,
0,
2.6994889393605105e-16
],
[
-3.2527139790512115e-16,
5.312085053936984,
-0.6835710402655625
],
[
0,
0,
5.3558862
]
] |
[
47,
47,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -0.637639
| 0.5231
| 0.020535
| 20
| 20
|
[
"Ag",
"F",
"O"
] |
mp-34146
|
mp-34146
|
Co2CuO4
|
# generated using pymatgen
data_Co2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86499962
_cell_length_b 5.86499962
_cell_length_c 5.86499962
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2CuO4
_chemical_formula_sum 'Co4 Cu2 O8'
_cell_volume 142.65564646
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62500000 0.12500000 0.62500000 1
Co Co1 1 0.62500000 0.62500000 0.12500000 1
Co Co2 1 0.12500000 0.62500000 0.62500000 1
Co Co3 1 0.62500000 0.62500000 0.62500000 1
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1
Cu Cu5 1 0.25000000 0.25000000 0.25000000 1
O O6 1 0.38608300 0.38608300 0.38608300 1
O O7 1 0.84175200 0.38608300 0.38608300 1
O O8 1 0.38608300 0.38608300 0.84175200 1
O O9 1 0.38608300 0.84175200 0.38608300 1
O O10 1 0.86391700 0.40824800 0.86391700 1
O O11 1 0.86391700 0.86391700 0.40824800 1
O O12 1 0.40824800 0.86391700 0.86391700 1
O O13 1 0.86391700 0.86391700 0.86391700 1
|
# generated using pymatgen
data_Co2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29436201
_cell_length_b 8.29436201
_cell_length_c 8.29436201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2CuO4
_chemical_formula_sum 'Co16 Cu8 O32'
_cell_volume 570.62258708
_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
Co Co0 1 0.37500000 0.37500000 0.12500000 1.0
Co Co1 1 0.12500000 0.87500000 0.87500000 1.0
Co Co2 1 0.37500000 0.62500000 0.87500000 1.0
Co Co3 1 0.12500000 0.12500000 0.12500000 1.0
Co Co4 1 0.37500000 0.87500000 0.62500000 1.0
Co Co5 1 0.12500000 0.37500000 0.37500000 1.0
Co Co6 1 0.37500000 0.12500000 0.37500000 1.0
Co Co7 1 0.12500000 0.62500000 0.62500000 1.0
Co Co8 1 0.87500000 0.37500000 0.62500000 1.0
Co Co9 1 0.62500000 0.87500000 0.37500000 1.0
Co Co10 1 0.87500000 0.62500000 0.37500000 1.0
Co Co11 1 0.62500000 0.12500000 0.62500000 1.0
Co Co12 1 0.87500000 0.87500000 0.12500000 1.0
Co Co13 1 0.62500000 0.37500000 0.87500000 1.0
Co Co14 1 0.87500000 0.12500000 0.87500000 1.0
Co Co15 1 0.62500000 0.62500000 0.12500000 1.0
Cu Cu16 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu17 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu18 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu19 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu20 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu21 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu22 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu23 1 0.75000000 0.75000000 0.75000000 1.0
O O24 1 0.38608300 0.38608300 0.88608300 1.0
O O25 1 0.11391700 0.88608300 0.11391700 1.0
O O26 1 0.38608300 0.61391700 0.11391700 1.0
O O27 1 0.11391700 0.11391700 0.88608300 1.0
O O28 1 0.13608300 0.13608300 0.36391700 1.0
O O29 1 0.36391700 0.13608300 0.13608300 1.0
O O30 1 0.13608300 0.36391700 0.13608300 1.0
O O31 1 0.36391700 0.36391700 0.36391700 1.0
O O32 1 0.38608300 0.88608300 0.38608300 1.0
O O33 1 0.11391700 0.38608300 0.61391700 1.0
O O34 1 0.38608300 0.11391700 0.61391700 1.0
O O35 1 0.11391700 0.61391700 0.38608300 1.0
O O36 1 0.13608300 0.63608300 0.86391700 1.0
O O37 1 0.36391700 0.63608300 0.63608300 1.0
O O38 1 0.13608300 0.86391700 0.63608300 1.0
O O39 1 0.36391700 0.86391700 0.86391700 1.0
O O40 1 0.88608300 0.38608300 0.38608300 1.0
O O41 1 0.61391700 0.88608300 0.61391700 1.0
O O42 1 0.88608300 0.61391700 0.61391700 1.0
O O43 1 0.61391700 0.11391700 0.38608300 1.0
O O44 1 0.63608300 0.13608300 0.86391700 1.0
O O45 1 0.86391700 0.13608300 0.63608300 1.0
O O46 1 0.63608300 0.36391700 0.63608300 1.0
O O47 1 0.86391700 0.36391700 0.86391700 1.0
O O48 1 0.88608300 0.88608300 0.88608300 1.0
O O49 1 0.61391700 0.38608300 0.11391700 1.0
O O50 1 0.88608300 0.11391700 0.11391700 1.0
O O51 1 0.61391700 0.61391700 0.88608300 1.0
O O52 1 0.63608300 0.63608300 0.36391700 1.0
O O53 1 0.86391700 0.63608300 0.13608300 1.0
O O54 1 0.63608300 0.86391700 0.13608300 1.0
O O55 1 0.86391700 0.86391700 0.36391700 1.0
|
[
[
2.5396193320530402,
1.7957820513271554,
4.398749714999999
],
[
3.386159109404054,
4.190158119763361,
5.864999619999998
],
[
2.53961933205304,
1.7957820513271545,
7.331249524999999
],
[
5.07923866410608,
1.795782051327155,
5.864999619999998
],
[
0,
0,
0
],
[
5.07923866410608,
3.591564102654309,
8.797499429999998
],
[
1.8431947603401282,
2.9398963456123006,
5.864999619999999
],
[
4.15764636317468,
2.9398963456123006,
4.5287503640771085
],
[
3.386162495563162,
0.7578104481557862,
5.864999619999999
],
[
4.15764636317468,
2.9398963456123015,
7.2012488759228885
],
[
0.9215923009314,
0.6516677570420093,
1.5962505540771086
],
[
1.6930761685429183,
2.833753654498525,
2.9324998099999995
],
[
0.9215923009313998,
0.6516677570420087,
4.268749065922889
],
[
3.236043903765954,
0.6516677570420087,
2.93249981
]
] |
[
[
5.079238664106079,
0,
2.932499809999999
],
[
1.6930795547020276,
4.788752136872412,
2.932499809999999
],
[
0,
0,
5.864999619999999
]
] |
[
27,
27,
27,
27,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.156123
| 0
| 0.040181
| 227
| 227
|
[
"Co",
"Cu",
"O"
] |
mp-1207591
|
mp-1207591
|
YbEuCuS3
|
# generated using pymatgen
data_YbEuCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59251505
_cell_length_b 6.59251505
_cell_length_c 10.27721900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.79380340
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbEuCuS3
_chemical_formula_sum 'Yb2 Eu2 Cu2 S6'
_cell_volume 251.10058143
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Yb Yb1 1 0.00000000 0.00000000 0.50000000 1
Eu Eu2 1 0.25222300 0.74777700 0.25000000 1
Eu Eu3 1 0.74777700 0.25222300 0.75000000 1
Cu Cu4 1 0.52867500 0.47132500 0.25000000 1
Cu Cu5 1 0.47132500 0.52867500 0.75000000 1
S S6 1 0.64672700 0.35327300 0.07860500 1
S S7 1 0.35327300 0.64672700 0.92139500 1
S S8 1 0.35327300 0.64672700 0.57860500 1
S S9 1 0.64672700 0.35327300 0.42139500 1
S S10 1 0.92374300 0.07625700 0.25000000 1
S S11 1 0.07625700 0.92374300 0.75000000 1
|
# generated using pymatgen
data_YbEuCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87761200
_cell_length_b 12.60195000
_cell_length_c 10.27721900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbEuCuS3
_chemical_formula_sum 'Yb4 Eu4 Cu4 S12'
_cell_volume 502.20116324
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb2 1 0.50000000 0.50000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu4 1 0.50000000 0.24777700 0.75000000 1.0
Eu Eu5 1 0.00000000 0.25222300 0.25000000 1.0
Eu Eu6 1 0.00000000 0.74777700 0.75000000 1.0
Eu Eu7 1 0.50000000 0.75222300 0.25000000 1.0
Cu Cu8 1 0.00000000 0.47132500 0.75000000 1.0
Cu Cu9 1 0.50000000 0.02867500 0.25000000 1.0
Cu Cu10 1 0.50000000 0.97132500 0.75000000 1.0
Cu Cu11 1 0.00000000 0.52867500 0.25000000 1.0
S S12 1 0.00000000 0.35327300 0.57860500 1.0
S S13 1 0.50000000 0.14672700 0.42139500 1.0
S S14 1 0.50000000 0.14672700 0.07860500 1.0
S S15 1 0.00000000 0.35327300 0.92139500 1.0
S S16 1 0.00000000 0.07625700 0.75000000 1.0
S S17 1 0.50000000 0.42374300 0.25000000 1.0
S S18 1 0.50000000 0.85327300 0.57860500 1.0
S S19 1 0.00000000 0.64672700 0.42139500 1.0
S S20 1 0.00000000 0.64672700 0.07860500 1.0
S S21 1 0.50000000 0.85327300 0.92139500 1.0
S S22 1 0.50000000 0.57625700 0.75000000 1.0
S S23 1 0.00000000 0.92374300 0.25000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
5.1386095
],
[
1.938806000837292,
3.1224733661318633,
7.707914250000002
],
[
6.844443083111442e-16,
3.178501635849482,
2.5693047500000006
],
[
8.681657718158206e-16,
5.939614085617714,
7.707914250000002
],
[
1.9388060008372918,
0.3613609163636303,
2.5693047500000006
],
[
8.420994261167304e-16,
4.4519286837499115,
9.469378200505
],
[
1.9388060008372918,
1.8490463182314338,
0.8078407994950012
],
[
1.9388060008372918,
1.8490463182314338,
4.330768700505001
],
[
8.420994261167304e-16,
4.4519286837499115,
5.946450299495002
],
[
3.40176550994821e-16,
0.9609869014521838,
7.707914250000001
],
[
1.9388060008372923,
5.339988100529162,
2.5693047500000015
]
] |
[
[
3.877612001674583,
0,
1.0984380812736997e-15
],
[
-1.9388060008372907,
6.300975001981345,
4.0367512271566266e-16
],
[
0,
0,
10.277219
]
] |
[
70,
70,
63,
63,
29,
29,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.766879
| 0
| 0.036651
| 63
| 63
|
[
"Cu",
"Eu",
"S",
"Yb"
] |
mp-1205878
|
mp-1205878
|
LiLuGe
|
# generated using pymatgen
data_LiLuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98492432
_cell_length_b 6.98492432
_cell_length_c 4.19622200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000306
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLuGe
_chemical_formula_sum 'Li3 Lu3 Ge3'
_cell_volume 177.30153069
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.24000300 0.00000000 0.50000000 1
Li Li1 1 0.00000000 0.24000300 0.50000000 1
Li Li2 1 0.75999700 0.75999700 0.50000000 1
Lu Lu3 1 0.58172500 0.00000000 0.00000000 1
Lu Lu4 1 0.00000000 0.58172500 0.00000000 1
Lu Lu5 1 0.41827500 0.41827500 0.00000000 1
Ge Ge6 1 0.33333300 0.66666700 0.50000000 1
Ge Ge7 1 0.66666700 0.33333300 0.50000000 1
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiLuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98492432
_cell_length_b 6.98492432
_cell_length_c 4.19622200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLuGe
_chemical_formula_sum 'Li3 Lu3 Ge3'
_cell_volume 177.30153602
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.24000300 0.00000000 0.50000000 1.0
Li Li1 1 0.00000000 0.24000300 0.50000000 1.0
Li Li2 1 0.75999700 0.75999700 0.50000000 1.0
Lu Lu3 1 0.58172500 0.00000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.58172500 0.00000000 1.0
Lu Lu5 1 0.41827500 0.41827500 0.00000000 1.0
Ge Ge6 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.0981110000000016,
4.597314358398103,
2.6542610097426387
],
[
2.098111000000002,
6.049121718109549,
-1.8160590453611352
],
[
2.0981110000000003,
1.4518073597114458,
6.146723001750307
],
[
9.687030688036674e-16,
2.530196386642272,
1.4608097451043918
],
[
4.196222000000002,
6.049121718109549,
0.5708432631179051
],
[
1.3472447377916761e-15,
3.518925331467278,
-2.0316523620904867
],
[
2.098111000000001,
4.032747812073033,
2.1537726996340297e-7
],
[
2.0981110000000007,
2.016373906036517,
3.492462267688635
],
[
0,
0,
0
]
] |
[
[
4.196222,
0,
2.5694449204058523e-16
],
[
2.315947806595343e-15,
6.049121718109549,
-3.492461836934095
],
[
0,
0,
6.98492432
]
] |
[
3,
3,
3,
71,
71,
71,
32,
32,
32
] |
[
1,
1,
1
] | -0.691029
| 0
| 0
| 189
| 189
|
[
"Ge",
"Li",
"Lu"
] |
mp-694890
|
mp-694890
|
NaCaFe2(SiO3)4
|
# generated using pymatgen
data_NaCaFe2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35659154
_cell_length_b 6.68828692
_cell_length_c 6.68702066
_cell_angle_alpha 84.85006869
_cell_angle_beta 77.79748243
_cell_angle_gamma 77.79682129
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaFe2(SiO3)4
_chemical_formula_sum 'Na1 Ca1 Fe2 Si4 O12'
_cell_volume 228.61325292
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000400 0.69971700 0.30028000 1
Ca Ca1 1 0.74992500 0.30031100 0.69970800 1
Fe Fe2 1 0.75004700 0.89780900 0.10215400 1
Fe Fe3 1 0.24998900 0.09291200 0.90703800 1
Si Si4 1 0.26939800 0.19794200 0.37759300 1
Si Si5 1 0.23061200 0.62239600 0.80207300 1
Si Si6 1 0.76210600 0.38095600 0.19746900 1
Si Si7 1 0.73789600 0.80250900 0.61905900 1
O O8 1 0.00293800 0.63139100 0.66158800 1
O O9 1 0.49706900 0.33839700 0.36861400 1
O O10 1 0.17983700 0.11627600 0.60927300 1
O O11 1 0.32021100 0.39077900 0.88373600 1
O O12 1 0.37070700 0.02965300 0.20053200 1
O O13 1 0.12924700 0.79941800 0.97039100 1
O O14 1 0.50461300 0.66696600 0.64111000 1
O O15 1 0.99537500 0.35886900 0.33306700 1
O O16 1 0.68949200 0.61398200 0.10843200 1
O O17 1 0.81049700 0.89158900 0.38601500 1
O O18 1 0.84071500 0.20089800 0.03276100 1
O O19 1 0.65932200 0.96723100 0.79910500 1
|
# generated using pymatgen
data_NaCaFe2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87312572
_cell_length_b 9.02331663
_cell_length_c 5.35659154
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.63964911
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaFe2(SiO3)4
_chemical_formula_sum 'Na2 Ca2 Fe4 Si8 O24'
_cell_volume 457.22651462
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.30028300 0.50000000 1.0
Na Na1 1 0.50000000 0.80028300 0.50000000 1.0
Ca Ca2 1 0.00000000 0.69970000 0.00000000 1.0
Ca Ca3 1 0.50000000 0.19970000 0.00000000 1.0
Fe Fe4 1 0.00000000 0.10217400 0.00000000 1.0
Fe Fe5 1 0.00000000 0.90706450 0.50000000 1.0
Fe Fe6 1 0.50000000 0.60217400 0.00000000 1.0
Fe Fe7 1 0.50000000 0.40706450 0.50000000 1.0
Si Si8 1 0.21223100 0.58982700 0.51939400 1.0
Si Si9 1 0.78776900 0.58982700 0.48060600 1.0
Si Si10 1 0.21078600 0.40825800 0.01210200 1.0
Si Si11 1 0.78921400 0.40825800 0.98789800 1.0
Si Si12 1 0.71223100 0.08982700 0.51939400 1.0
Si Si13 1 0.28776900 0.08982700 0.48060600 1.0
Si Si14 1 0.71078600 0.90825800 0.01210200 1.0
Si Si15 1 0.28921400 0.90825800 0.98789800 1.0
O O16 1 0.85350900 0.51510000 0.25293400 1.0
O O17 1 0.14649100 0.51510000 0.74706600 1.0
O O18 1 0.13722400 0.74650000 0.42983300 1.0
O O19 1 0.86277600 0.74650000 0.57016700 1.0
O O20 1 0.38490600 0.58544100 0.62070300 1.0
O O21 1 0.61509400 0.58544100 0.37929700 1.0
O O22 1 0.84596050 0.48707350 0.75460900 1.0
O O23 1 0.15403950 0.48707350 0.24539100 1.0
O O24 1 0.13879150 0.24722650 0.93948800 1.0
O O25 1 0.86120850 0.24722650 0.06051200 1.0
O O26 1 0.38316900 0.41593300 0.09071100 1.0
O O27 1 0.61683100 0.41593300 0.90928900 1.0
O O28 1 0.35350900 0.01510000 0.25293400 1.0
O O29 1 0.64649100 0.01510000 0.74706600 1.0
O O30 1 0.63722400 0.24650000 0.42983300 1.0
O O31 1 0.36277600 0.24650000 0.57016700 1.0
O O32 1 0.88490600 0.08544100 0.62070300 1.0
O O33 1 0.11509400 0.08544100 0.37929700 1.0
O O34 1 0.34596050 0.98707350 0.75460900 1.0
O O35 1 0.65403950 0.98707350 0.24539100 1.0
O O36 1 0.63879150 0.74722650 0.93948800 1.0
O O37 1 0.36120850 0.74722650 0.06051200 1.0
O O38 1 0.88316900 0.91593300 0.09071100 1.0
O O39 1 0.11683100 0.91593300 0.90928900 1.0
|
[
[
4.84767575265488,
4.568231219804809,
3.277579124039412
],
[
1.7045510663618484,
1.9605031862139517,
5.1431214118766295
],
[
2.4904633358091317,
5.86172773077355,
1.5054223514588507
],
[
4.049088197234237,
0.6069169248492177,
6.971880288496161
],
[
4.64437150523999,
4.063481233672114,
6.5652285018227
],
[
4.288701336388503,
1.292197308412374,
3.5154838174858574
],
[
2.301866131862524,
5.239448878210104,
4.891417367505141
],
[
1.873686576680774,
2.4870327689699647,
1.8463061202285351
],
[
5.665619276621218,
2.209375555302958,
3.7974363900656924
],
[
3.464206402930335,
4.122102036454123,
5.373429447844208
],
[
4.808316268427535,
2.5509221971941267,
7.073777356095418
],
[
3.7121091200012466,
0.7590476684093445,
4.914136832619471
],
[
4.347025305539955,
5.21945160469175,
7.682363854590193
],
[
4.59784900165447,
0.19330697734408203,
2.3452509798865506
],
[
3.0660271434458815,
2.3430693741435835,
3.0037602479708005
],
[
0.9020879438102849,
4.354176173495228,
4.6936261742698795
],
[
2.799238729402946,
5.820740828015398,
3.4685351178494814
],
[
1.8003322365370051,
4.008496892316721,
1.3081923546545673
],
[
2.107106967252381,
6.314770760894049,
6.105554930544244
],
[
2.048073326773293,
1.311574359604824,
0.7254939808582421
]
] |
[
[
5.235554901234843,
0,
1.1322710817447323
],
[
1.3162843979711212,
6.528656062146014,
0.6002422120517208
],
[
0,
0,
6.68828692
]
] |
[
11,
20,
26,
26,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.869314
| 1.4694
| 0.006143
| 5
| 5
|
[
"Ca",
"Fe",
"Na",
"O",
"Si"
] |
mp-568711
|
mp-568711
|
VPd3
|
# generated using pymatgen
data_VPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90530300
_cell_length_b 3.90530300
_cell_length_c 3.90530300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPd3
_chemical_formula_sum 'V1 Pd3'
_cell_volume 59.56130506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.00000000 0.50000000 0.50000000 1
Pd Pd2 1 0.50000000 0.00000000 0.50000000 1
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_VPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90530300
_cell_length_b 3.90530300
_cell_length_c 3.90530300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPd3
_chemical_formula_sum 'V1 Pd3'
_cell_volume 59.56130506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.195654204662639e-16,
1.9526515,
1.9526515000000002
],
[
1.9526515,
0,
1.9526515000000002
],
[
1.9526514999999998,
1.9526515,
2.391308409325278e-16
]
] |
[
[
3.905303,
0,
2.391308409325278e-16
],
[
-2.391308409325278e-16,
3.905303,
2.391308409325278e-16
],
[
0,
0,
3.905303
]
] |
[
23,
46,
46,
46
] |
[
1,
1,
1
] | -0.234558
| 0
| 0.016874
| 221
| 221
|
[
"V",
"Pd"
] |
mp-1186256
|
mp-1186256
|
Nd2TlAg
|
# generated using pymatgen
data_Nd2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44314254
_cell_length_b 5.44314254
_cell_length_c 5.44314254
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2TlAg
_chemical_formula_sum 'Nd2 Tl1 Ag1'
_cell_volume 114.03393842
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Nd Nd1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Nd2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69776600
_cell_length_b 7.69776600
_cell_length_c 7.69776600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2TlAg
_chemical_formula_sum 'Nd8 Tl4 Ag4'
_cell_volume 456.13575405
_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 0.75000000 0.25000000 0.75000000 1.0
Nd Nd1 1 0.75000000 0.25000000 0.25000000 1.0
Nd Nd2 1 0.75000000 0.75000000 0.25000000 1.0
Nd Nd3 1 0.75000000 0.75000000 0.75000000 1.0
Nd Nd4 1 0.25000000 0.25000000 0.25000000 1.0
Nd Nd5 1 0.25000000 0.25000000 0.75000000 1.0
Nd Nd6 1 0.25000000 0.75000000 0.75000000 1.0
Nd Nd7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.713899716059755,
3.333230455059194,
8.164713810000002
],
[
1.571299905353253,
1.1110768183530626,
2.721571270000001
],
[
0,
0,
0
],
[
3.1425998107065034,
2.2221536367061288,
5.44314254
]
] |
[
[
4.713899716059755,
0,
2.7215712700000005
],
[
1.571299905353252,
4.444307273412258,
2.7215712700000005
],
[
0,
0,
5.44314254
]
] |
[
60,
60,
81,
47
] |
[
1,
1,
1
] | -0.324655
| 0
| 0
| 225
| 225
|
[
"Ag",
"Nd",
"Tl"
] |
mp-756502
|
mp-756502
|
LiV(TeO4)3
|
# generated using pymatgen
data_LiV(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45453300
_cell_length_b 4.90711400
_cell_length_c 5.17350828
_cell_angle_alpha 88.97225505
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV(TeO4)3
_chemical_formula_sum 'Li1 V1 Te3 O12'
_cell_volume 214.60065714
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70632500 0.00000000 0.50000000 1
V V1 1 0.90852800 0.00000000 0.00000000 1
Te Te2 1 0.59398500 0.50000000 0.00000000 1
Te Te3 1 0.08109600 0.00000000 0.50000000 1
Te Te4 1 0.39535600 0.50000000 0.50000000 1
O O5 1 0.74588200 0.24518500 0.87627800 1
O O6 1 0.42428500 0.28859900 0.81883400 1
O O7 1 0.06372200 0.20069600 0.81683000 1
O O8 1 0.56635100 0.71597000 0.67548000 1
O O9 1 0.91350900 0.79813800 0.68694400 1
O O10 1 0.24206700 0.74960700 0.64185900 1
O O11 1 0.24206700 0.25039300 0.35814100 1
O O12 1 0.91350900 0.20186200 0.31305600 1
O O13 1 0.56635100 0.28403000 0.32452000 1
O O14 1 0.06372200 0.79930400 0.18317000 1
O O15 1 0.42428500 0.71140100 0.18116600 1
O O16 1 0.74588200 0.75481500 0.12372200 1
|
# generated using pymatgen
data_LiV(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90711400
_cell_length_b 8.45453300
_cell_length_c 5.17350828
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.02774495
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV(TeO4)3
_chemical_formula_sum 'Li1 V1 Te3 O12'
_cell_volume 214.60065718
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29367500 0.50000000 1.0
V V1 1 0.00000000 0.09147200 0.00000000 1.0
Te Te2 1 0.50000000 0.40601500 0.00000000 1.0
Te Te3 1 0.00000000 0.91890400 0.50000000 1.0
Te Te4 1 0.50000000 0.60464400 0.50000000 1.0
O O5 1 0.75481500 0.25411800 0.87627800 1.0
O O6 1 0.71140100 0.57571500 0.81883400 1.0
O O7 1 0.79930400 0.93627800 0.81683000 1.0
O O8 1 0.28403000 0.43364900 0.67548000 1.0
O O9 1 0.20186200 0.08649100 0.68694400 1.0
O O10 1 0.25039300 0.75793300 0.64185900 1.0
O O11 1 0.74960700 0.75793300 0.35814100 1.0
O O12 1 0.79813800 0.08649100 0.31305600 1.0
O O13 1 0.71597000 0.43364900 0.32452000 1.0
O O14 1 0.20069600 0.93627800 0.18317000 1.0
O O15 1 0.28859900 0.57571500 0.18116600 1.0
O O16 1 0.24518500 0.25411800 0.12372200 1.0
|
[
[
-0.046397500192504826,
2.5863380004908536,
2.482884978775
],
[
-1.1543498793663666e-33,
6.434697874842745e-32,
0.7733530425759999
],
[
2.3607619996149904,
5.172676000981707,
3.4326672159950005
],
[
-0.04639750019250482,
2.586338000490853,
7.768904191831999
],
[
2.407159499807495,
2.586338000490853,
5.111982651252
],
[
3.6226490365626245,
4.532702180788248,
2.1484490168940003
],
[
3.4149421053687408,
4.235562980587854,
4.867401466095
],
[
3.8464781084915125,
4.225196937881887,
7.915793248173999
],
[
1.3310864225599337,
3.494039185143123,
3.666299780917
],
[
0.9268148775235193,
3.553338742818378,
0.7312410137030001
],
[
1.169145689649878,
3.3201286453141168,
6.407969560289
],
[
3.6451733099651125,
1.8525473556675895,
6.407969560289
],
[
3.8875041220914706,
1.6193372581633294,
0.7312410137030002
],
[
3.4832325770550567,
1.6786368158385832,
3.666299780917
],
[
0.9678408911234772,
0.9474790630998193,
7.915793248173999
],
[
1.3993768942462497,
0.9371130203938519,
4.867401466095
],
[
1.1916699630523657,
0.6399738201934587,
2.148449016894
]
] |
[
[
4.907114,
0,
3.0047407265755824e-16
],
[
-0.09279500038500965,
5.172676000981707,
3.1678601777321645e-16
],
[
0,
0,
8.454533
]
] |
[
3,
23,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.631137
| 1.4235
| 0.030792
| 3
| 3
|
[
"Li",
"O",
"Te",
"V"
] |
mp-1188192
|
mp-1188192
|
Sm2Mn2Fe15
|
# generated using pymatgen
data_Sm2Mn2Fe15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39122829
_cell_length_b 6.39122829
_cell_length_c 6.39122794
_cell_angle_alpha 82.96872037
_cell_angle_beta 82.96872037
_cell_angle_gamma 82.96871519
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Mn2Fe15
_chemical_formula_sum 'Sm2 Mn2 Fe15'
_cell_volume 255.62170867
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.65347100 0.65347100 0.65347100 1
Sm Sm1 1 0.34652900 0.34652900 0.34652900 1
Mn Mn2 1 0.90440700 0.90440700 0.90440700 1
Mn Mn3 1 0.09559300 0.09559300 0.09559300 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.71175700 0.28824300 0.00000000 1
Fe Fe8 1 0.00000000 0.71175700 0.28824300 1
Fe Fe9 1 0.28824300 0.00000000 0.71175700 1
Fe Fe10 1 0.00000000 0.28824300 0.71175700 1
Fe Fe11 1 0.71175700 0.00000000 0.28824300 1
Fe Fe12 1 0.28824300 0.71175700 0.00000000 1
Fe Fe13 1 0.33924600 0.33924600 0.84751100 1
Fe Fe14 1 0.84751100 0.33924600 0.33924600 1
Fe Fe15 1 0.33924600 0.84751100 0.33924600 1
Fe Fe16 1 0.66075400 0.66075400 0.15248900 1
Fe Fe17 1 0.15248900 0.66075400 0.66075400 1
Fe Fe18 1 0.66075400 0.15248900 0.66075400 1
|
# generated using pymatgen
data_Sm2Mn2Fe15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46729811
_cell_length_b 8.46729811
_cell_length_c 12.35090137
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Mn2Fe15
_chemical_formula_sum 'Sm6 Mn6 Fe45'
_cell_volume 766.86512154
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.33333333 0.66666667 0.32013767 1.0
Sm Sm1 1 0.33333333 0.66666667 0.01319567 1.0
Sm Sm2 1 0.00000000 0.00000000 0.65347100 1.0
Sm Sm3 1 0.00000000 0.00000000 0.34652900 1.0
Sm Sm4 1 0.66666667 0.33333333 0.98680433 1.0
Sm Sm5 1 0.66666667 0.33333333 0.67986233 1.0
Mn Mn6 1 0.33333333 0.66666667 0.57107367 1.0
Mn Mn7 1 0.33333333 0.66666667 0.76225967 1.0
Mn Mn8 1 0.00000000 0.00000000 0.90440700 1.0
Mn Mn9 1 0.00000000 0.00000000 0.09559300 1.0
Mn Mn10 1 0.66666667 0.33333333 0.23774033 1.0
Mn Mn11 1 0.66666667 0.33333333 0.42892633 1.0
Fe Fe12 1 0.16666667 0.33333333 0.83333333 1.0
Fe Fe13 1 0.33333333 0.16666667 0.16666667 1.0
Fe Fe14 1 0.83333333 0.16666667 0.16666667 1.0
Fe Fe15 1 0.37842367 0.33333333 0.33333333 1.0
Fe Fe16 1 0.00000000 0.71175700 0.00000000 1.0
Fe Fe17 1 0.28824300 0.28824300 0.00000000 1.0
Fe Fe18 1 0.00000000 0.28824300 0.00000000 1.0
Fe Fe19 1 0.71175700 0.71175700 0.00000000 1.0
Fe Fe20 1 0.95490967 0.33333333 0.33333333 1.0
Fe Fe21 1 0.16391167 0.32782333 0.17533433 1.0
Fe Fe22 1 0.67217667 0.83608833 0.17533433 1.0
Fe Fe23 1 0.16391167 0.83608833 0.17533433 1.0
Fe Fe24 1 0.50275500 0.00551000 0.15799900 1.0
Fe Fe25 1 0.99449000 0.49724500 0.15799900 1.0
Fe Fe26 1 0.50275500 0.49724500 0.15799900 1.0
Fe Fe27 1 0.83333333 0.66666667 0.16666667 1.0
Fe Fe28 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe29 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe30 1 0.04509033 0.66666667 0.66666667 1.0
Fe Fe31 1 0.66666667 0.04509033 0.33333333 1.0
Fe Fe32 1 0.95490967 0.62157633 0.33333333 1.0
Fe Fe33 1 0.66666667 0.62157633 0.33333333 1.0
Fe Fe34 1 0.37842367 0.04509033 0.33333333 1.0
Fe Fe35 1 0.62157633 0.66666667 0.66666667 1.0
Fe Fe36 1 0.83057833 0.66115667 0.50866767 1.0
Fe Fe37 1 0.33884333 0.16942167 0.50866767 1.0
Fe Fe38 1 0.83057833 0.16942167 0.50866767 1.0
Fe Fe39 1 0.16942167 0.33884333 0.49133233 1.0
Fe Fe40 1 0.66115667 0.83057833 0.49133233 1.0
Fe Fe41 1 0.16942167 0.83057833 0.49133233 1.0
Fe Fe42 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe43 1 0.66666667 0.83333333 0.83333333 1.0
Fe Fe44 1 0.16666667 0.83333333 0.83333333 1.0
Fe Fe45 1 0.71175700 0.00000000 0.00000000 1.0
Fe Fe46 1 0.33333333 0.37842367 0.66666667 1.0
Fe Fe47 1 0.62157633 0.95490967 0.66666667 1.0
Fe Fe48 1 0.33333333 0.95490967 0.66666667 1.0
Fe Fe49 1 0.04509033 0.37842367 0.66666667 1.0
Fe Fe50 1 0.28824300 0.00000000 0.00000000 1.0
Fe Fe51 1 0.49724500 0.99449000 0.84200100 1.0
Fe Fe52 1 0.00551000 0.50275500 0.84200100 1.0
Fe Fe53 1 0.49724500 0.50275500 0.84200100 1.0
Fe Fe54 1 0.83608833 0.67217667 0.82466567 1.0
Fe Fe55 1 0.32782333 0.16391167 0.82466567 1.0
Fe Fe56 1 0.83608833 0.16391167 0.82466567 1.0
|
[
[
2.4378157768362825,
2.184978409993478,
2.7569651940700126
],
[
4.59713880657891,
4.12034786859642,
5.198978447212573
],
[
0.6724924134924087,
0.6027450549492444,
0.7605325205011272
],
[
6.362462169922782,
5.702581223640654,
7.195411120781459
],
[
0,
0,
3.19561397
],
[
0.3458958546152007,
3.152663139294949,
6.782406865320646
],
[
3.171581437092395,
9.149048760300322e-18,
0.39117892532064624
],
[
4.714194695484842,
1.8174661625195874,
0.7823578506412924
],
[
2.5201640055740486,
6.305326278589898,
5.556868249474271
],
[
0.4923875915867028,
4.487860116070309,
2.3990753918083145
],
[
5.206582287071545,
6.305326278589898,
3.1814332424496072
],
[
0.19940411764369856,
1.8174661625195874,
4.7745103988329785
],
[
2.32075988793035,
4.487860116070309,
7.173585790641293
],
[
4.648374380809922,
4.16626955988339,
2.008484115827933
],
[
4.296760867717932,
0.9614928988958955,
4.859276471795837
],
[
1.4243667025623892,
4.16626955988339,
4.859276471795837
],
[
2.3865802026052707,
2.1390567187065095,
5.9474595254546525
],
[
2.7381937156972604,
5.343833379694003,
3.0966671694867487
],
[
5.610587880852802,
2.1390567187065095,
3.096667169486749
]
] |
[
[
6.34316287418479,
0,
0.7823578506412925
],
[
0.6917917092304015,
6.305326278589898,
0.7823578506412926
],
[
0,
0,
6.39122794
]
] |
[
62,
62,
25,
25,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | 0.058984
| 0
| 0.058984
| 166
| 166
|
[
"Fe",
"Mn",
"Sm"
] |
mp-557136
|
mp-557136
|
Cu3Se2(ClO3)2
|
# generated using pymatgen
data_Cu3Se2(ClO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50408827
_cell_length_b 5.50408827
_cell_length_c 7.81397617
_cell_angle_alpha 75.68870351
_cell_angle_beta 75.68870351
_cell_angle_gamma 69.16062153
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Se2(ClO3)2
_chemical_formula_sum 'Cu3 Se2 Cl2 O6'
_cell_volume 211.03161681
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.43127600 0.43127600 0.82183900 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.56872400 0.56872400 0.17816100 1
Se Se3 1 0.83293500 0.83293500 0.73960600 1
Se Se4 1 0.16706500 0.16706500 0.26039400 1
Cl Cl5 1 0.70794100 0.70794100 0.36805300 1
Cl Cl6 1 0.29205900 0.29205900 0.63194700 1
O O7 1 0.26857600 0.88806700 0.14935600 1
O O8 1 0.73142400 0.11193300 0.85064400 1
O O9 1 0.64600400 0.64600400 0.86993000 1
O O10 1 0.35399600 0.35399600 0.13007000 1
O O11 1 0.11193300 0.73142400 0.85064400 1
O O12 1 0.88806700 0.26857600 0.14935600 1
|
# generated using pymatgen
data_Cu3Se2(ClO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06337801
_cell_length_b 6.24781000
_cell_length_c 7.81397617
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.47150970
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Se2(ClO3)2
_chemical_formula_sum 'Cu6 Se4 Cl4 O12'
_cell_volume 422.06323397
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.56872400 0.00000000 0.82183900 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.43127600 0.00000000 0.17816100 1.0
Cu Cu3 1 0.06872400 0.50000000 0.82183900 1.0
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.93127600 0.50000000 0.17816100 1.0
Se Se6 1 0.16706500 0.00000000 0.73960600 1.0
Se Se7 1 0.83293500 0.00000000 0.26039400 1.0
Se Se8 1 0.66706500 0.50000000 0.73960600 1.0
Se Se9 1 0.33293500 0.50000000 0.26039400 1.0
Cl Cl10 1 0.29205900 0.00000000 0.36805300 1.0
Cl Cl11 1 0.70794100 0.00000000 0.63194700 1.0
Cl Cl12 1 0.79205900 0.50000000 0.36805300 1.0
Cl Cl13 1 0.20794100 0.50000000 0.63194700 1.0
O O14 1 0.42167850 0.30974550 0.14935600 1.0
O O15 1 0.57832150 0.69025450 0.85064400 1.0
O O16 1 0.35399600 0.00000000 0.86993000 1.0
O O17 1 0.64600400 0.00000000 0.13007000 1.0
O O18 1 0.57832150 0.30974550 0.85064400 1.0
O O19 1 0.42167850 0.69025450 0.14935600 1.0
O O20 1 0.92167850 0.80974550 0.14935600 1.0
O O21 1 0.07832150 0.19025450 0.85064400 1.0
O O22 1 0.85399600 0.50000000 0.86993000 1.0
O O23 1 0.14600400 0.50000000 0.13007000 1.0
O O24 1 0.07832150 0.80974550 0.85064400 1.0
O O25 1 0.92167850 0.19025450 0.14935600 1.0
|
[
[
3.985037645569877,
2.879934543017078,
2.9397074066666993
],
[
0,
0,
0
],
[
3.0219422701183594,
2.1839181219259833,
7.595380582499239
],
[
1.1706210996144553,
0.8459925454687128,
2.4893150568799385
],
[
5.836358816073781,
4.2178601194743495,
8.045772932286
],
[
2.04645154719599,
1.4789437454706056,
5.732743995496775
],
[
4.960528368492246,
3.584908919472456,
4.802343993669164
],
[
1.8211543323302795,
3.703823371603314,
7.7943462953916445
],
[
5.185825583357956,
1.360029293339748,
2.740741693774295
],
[
2.4804428622339727,
1.792583587979184,
1.9796265799693664
],
[
4.5265370534542635,
3.271269076963878,
8.555461409196573
],
[
2.9187486872634323,
4.49704044459799,
2.740741693774295
],
[
4.088231228424804,
0.5668122203450704,
7.7943462953916445
]
] |
[
[
5.333279975854488,
0,
1.3605559095829691
],
[
1.6736999398337482,
5.063852664943062,
1.3605559095829691
],
[
0,
0,
7.81397617
]
] |
[
29,
29,
29,
34,
34,
17,
17,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.053059
| 0
| 0.005757
| 12
| 12
|
[
"Cl",
"Cu",
"O",
"Se"
] |
mp-1183989
|
mp-1183989
|
CsPb3
|
# generated using pymatgen
data_CsPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27542364
_cell_length_b 8.27542364
_cell_length_c 5.75883100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999715
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPb3
_chemical_formula_sum 'Cs2 Pb6'
_cell_volume 341.54304789
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.33333300 0.66666700 0.75000000 1
Cs Cs1 1 0.66666700 0.33333300 0.25000000 1
Pb Pb2 1 0.12945800 0.25891500 0.25000000 1
Pb Pb3 1 0.74108500 0.87054200 0.25000000 1
Pb Pb4 1 0.12945800 0.87054200 0.25000000 1
Pb Pb5 1 0.87054200 0.74108500 0.75000000 1
Pb Pb6 1 0.25891500 0.12945800 0.75000000 1
Pb Pb7 1 0.87054200 0.12945800 0.75000000 1
|
# generated using pymatgen
data_CsPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27542364
_cell_length_b 8.27542364
_cell_length_c 5.75883100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPb3
_chemical_formula_sum 'Cs2 Pb6'
_cell_volume 341.54303776
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.33333333 0.66666667 0.75000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.25000000 1.0
Pb Pb2 1 0.12945750 0.25891500 0.25000000 1.0
Pb Pb3 1 0.74108500 0.87054250 0.25000000 1.0
Pb Pb4 1 0.12945750 0.87054250 0.25000000 1.0
Pb Pb5 1 0.87054250 0.74108500 0.75000000 1.0
Pb Pb6 1 0.25891500 0.12945750 0.75000000 1.0
Pb Pb7 1 0.87054250 0.12945750 0.75000000 1.0
|
[
[
1.439707750000001,
4.777818203423905,
-2.3765767649118296e-7
],
[
4.3191232500000005,
2.3889091017119535,
4.1377117011711615
],
[
4.319123250000002,
6.238937121667578,
-2.5307407153794426
],
[
4.3191232500000005,
1.8555732002092504,
-0.000004230011524965666
],
[
4.319123250000002,
6.238937121667578,
2.5307318192828374
],
[
1.4397077500000004,
0.9277901834682775,
6.668452178892927
],
[
1.439707750000002,
5.311154104926606,
4.137715693525011
],
[
1.4397077499999997,
0.9277901834682775,
1.6069796442306474
]
] |
[
[
5.758831,
0,
3.5262669754902753e-16
],
[
2.743830783418823e-15,
7.166727305135857,
-4.137712176486515
],
[
0,
0,
8.27542364
]
] |
[
55,
55,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.098435
| 0
| 0.057197
| 194
| 194
|
[
"Cs",
"Pb"
] |
mp-22742
|
mp-22742
|
EuSn2Ir
|
# generated using pymatgen
data_EuSn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06034123
_cell_length_b 6.06034123
_cell_length_c 7.66026900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.52167044
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSn2Ir
_chemical_formula_sum 'Eu2 Sn4 Ir2'
_cell_volume 189.99501130
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06396100 0.93603900 0.25000000 1
Eu Eu1 1 0.93603900 0.06396100 0.75000000 1
Sn Sn2 1 0.64826000 0.35174000 0.54775400 1
Sn Sn3 1 0.35174000 0.64826000 0.45224600 1
Sn Sn4 1 0.64826000 0.35174000 0.95224600 1
Sn Sn5 1 0.35174000 0.64826000 0.04775400 1
Ir Ir6 1 0.21298500 0.78701500 0.75000000 1
Ir Ir7 1 0.78701500 0.21298500 0.25000000 1
|
# generated using pymatgen
data_EuSn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39086000
_cell_length_b 11.29740199
_cell_length_c 7.66026900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSn2Ir
_chemical_formula_sum 'Eu4 Sn8 Ir4'
_cell_volume 379.99002212
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.43603900 0.75000000 1.0
Eu Eu1 1 0.00000000 0.06396100 0.25000000 1.0
Eu Eu2 1 0.00000000 0.93603900 0.75000000 1.0
Eu Eu3 1 0.50000000 0.56396100 0.25000000 1.0
Sn Sn4 1 0.00000000 0.35174000 0.04775400 1.0
Sn Sn5 1 0.50000000 0.14826000 0.95224600 1.0
Sn Sn6 1 0.00000000 0.35174000 0.45224600 1.0
Sn Sn7 1 0.50000000 0.14826000 0.54775400 1.0
Sn Sn8 1 0.50000000 0.85174000 0.04775400 1.0
Sn Sn9 1 0.00000000 0.64826000 0.95224600 1.0
Sn Sn10 1 0.50000000 0.85174000 0.45224600 1.0
Sn Sn11 1 0.00000000 0.64826000 0.54775400 1.0
Ir Ir12 1 0.50000000 0.28701500 0.25000000 1.0
Ir Ir13 1 0.00000000 0.21298500 0.75000000 1.0
Ir Ir14 1 0.00000000 0.78701500 0.25000000 1.0
Ir Ir15 1 0.50000000 0.71298500 0.75000000 1.0
|
[
[
2.195429998656983,
4.926107867407643,
5.745201750000001
],
[
4.628034052364213e-16,
0.7225931288422823,
1.9150672500000003
],
[
1.472548337411115e-16,
3.973748176841898,
3.4643260141740013
],
[
2.195429998656983,
1.6749528194080274,
4.195942985826001
],
[
1.472548337411115e-16,
3.973748176841898,
0.36580848582599956
],
[
2.195429998656983,
1.6749528194080274,
7.294460514174002
],
[
2.1954299986569827,
3.242523832877345,
1.9150672500000012
],
[
4.639658171782807e-16,
2.406177163372581,
5.7452017500000006
]
] |
[
[
4.3908599973139655,
0,
1.2438294054454386e-15
],
[
-2.1954299986569827,
5.648700996249926,
3.7108887445301167e-16
],
[
0,
0,
7.660269
]
] |
[
63,
63,
50,
50,
50,
50,
77,
77
] |
[
1,
1,
1
] | -0.59663
| 0
| 0
| 63
| 63
|
[
"Eu",
"Ir",
"Sn"
] |
mp-1103098
|
mp-1103098
|
BiRhS
|
# generated using pymatgen
data_BiRhS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22212400
_cell_length_b 6.22212400
_cell_length_c 6.22212400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiRhS
_chemical_formula_sum 'Bi4 Rh4 S4'
_cell_volume 240.88845468
_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
Bi Bi0 1 0.12736100 0.62736100 0.87263900 1
Bi Bi1 1 0.62736100 0.87263900 0.12736100 1
Bi Bi2 1 0.87263900 0.12736100 0.62736100 1
Bi Bi3 1 0.37263900 0.37263900 0.37263900 1
Rh Rh4 1 0.47799300 0.97799300 0.52200700 1
Rh Rh5 1 0.97799300 0.52200700 0.47799300 1
Rh Rh6 1 0.52200700 0.47799300 0.97799300 1
Rh Rh7 1 0.02200700 0.02200700 0.02200700 1
S S8 1 0.88110600 0.38110600 0.11889400 1
S S9 1 0.38110600 0.11889400 0.88110600 1
S S10 1 0.11889400 0.88110600 0.38110600 1
S S11 1 0.61889400 0.61889400 0.61889400 1
|
# generated using pymatgen
data_BiRhS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22212400
_cell_length_b 6.22212400
_cell_length_c 6.22212400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiRhS
_chemical_formula_sum 'Bi4 Rh4 S4'
_cell_volume 240.88845468
_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
Bi Bi0 1 0.12736100 0.62736100 0.87263900 1.0
Bi Bi1 1 0.62736100 0.87263900 0.12736100 1.0
Bi Bi2 1 0.87263900 0.12736100 0.62736100 1.0
Bi Bi3 1 0.37263900 0.37263900 0.37263900 1.0
Rh Rh4 1 0.47799300 0.97799300 0.52200700 1.0
Rh Rh5 1 0.97799300 0.52200700 0.47799300 1.0
Rh Rh6 1 0.52200700 0.47799300 0.97799300 1.0
Rh Rh7 1 0.02200700 0.02200700 0.02200700 1.0
S S8 1 0.88110600 0.38110600 0.11889400 1.0
S S9 1 0.38110600 0.11889400 0.88110600 1.0
S S10 1 0.11889400 0.88110600 0.38110600 1.0
S S11 1 0.61889400 0.61889400 0.61889400 1.0
|
[
[
0.7924559347639998,
3.9035179347639994,
5.429668065236001
],
[
3.903517934763999,
5.429668065236,
0.7924559347640006
],
[
5.429668065236,
0.792455934764,
3.903517934764
],
[
2.318606065236,
2.318606065236,
2.318606065236
],
[
2.9741317171319994,
6.085193717132,
3.2479922828680006
],
[
6.085193717132,
3.247992282868,
2.9741317171320008
],
[
3.247992282868,
2.974131717132,
6.085193717132
],
[
0.136930282868,
0.136930282868,
0.13693028286800002
],
[
5.482350789143999,
2.371288789144,
0.7397732108560005
],
[
2.371288789144,
0.739773210856,
5.482350789144
],
[
0.7397732108559997,
5.482350789143999,
2.371288789144
],
[
3.850835210856,
3.8508352108560002,
3.8508352108560007
]
] |
[
[
6.222124,
0,
3.809952120248963e-16
],
[
-3.809952120248963e-16,
6.222124,
3.809952120248963e-16
],
[
0,
0,
6.222124
]
] |
[
83,
83,
83,
83,
45,
45,
45,
45,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.561593
| 0.5086
| 0
| 198
| 198
|
[
"Bi",
"Rh",
"S"
] |
mp-1272748
|
mp-1272748
|
Sr2VMoO6
|
# generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65398056
_cell_length_b 6.94419949
_cell_length_c 6.94449395
_cell_angle_alpha 71.04487880
_cell_angle_beta 89.93352437
_cell_angle_gamma 89.93720361
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2VMoO6
_chemical_formula_sum 'Sr4 V2 Mo2 O12'
_cell_volume 257.87172997
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49666600 0.75017500 0.25166900 1
Sr Sr1 1 0.49674500 0.25167600 0.75019900 1
Sr Sr2 1 0.00157000 0.00135800 0.49522500 1
Sr Sr3 1 0.00155700 0.49522300 0.00137600 1
V V4 1 0.99737700 0.49850100 0.49850600 1
V V5 1 0.99940600 0.99958600 0.99960400 1
Mo Mo6 1 0.50058300 0.25005300 0.25006500 1
Mo Mo7 1 0.50033800 0.75044200 0.75044200 1
O O8 1 0.00256000 0.74156300 0.26136600 1
O O9 1 0.00250300 0.26137200 0.74156200 1
O O10 1 0.49873700 0.99509900 0.50402800 1
O O11 1 0.49884800 0.50407700 0.99515900 1
O O12 1 0.25170600 0.12661900 0.12640200 1
O O13 1 0.25577200 0.62667400 0.62660000 1
O O14 1 0.75468200 0.37664300 0.37673700 1
O O15 1 0.74089800 0.87093900 0.87106900 1
O O16 1 0.24916800 0.37811100 0.37809700 1
O O17 1 0.24557100 0.87512700 0.87508200 1
O O18 1 0.75298000 0.12317400 0.12325400 1
O O19 1 0.75233600 0.62358800 0.62356000 1
|
# generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06963301
_cell_length_b 11.30384133
_cell_length_c 5.65398056
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2VMoO6
_chemical_formula_sum 'Sr8 V4 Mo4 O24'
_cell_volume 515.74395658
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.74925550 0.00092450 0.00000000 1.0
Sr Sr1 1 0.25074450 0.00092450 0.00000000 1.0
Sr Sr2 1 0.25306900 0.74829400 0.50000000 1.0
Sr Sr3 1 0.74693100 0.74829400 0.50000000 1.0
Sr Sr4 1 0.24925550 0.50092450 0.00000000 1.0
Sr Sr5 1 0.75074450 0.50092450 0.00000000 1.0
Sr Sr6 1 0.75306900 0.24829400 0.50000000 1.0
Sr Sr7 1 0.24693100 0.24829400 0.50000000 1.0
V V8 1 0.50000000 0.99850600 0.50000000 1.0
V V9 1 0.50000000 0.49959750 0.50000000 1.0
V V10 1 0.00000000 0.49850600 0.50000000 1.0
V V11 1 0.00000000 0.99959750 0.50000000 1.0
Mo Mo12 1 0.50000000 0.75006150 0.00000000 1.0
Mo Mo13 1 0.50000000 0.25044450 0.00000000 1.0
Mo Mo14 1 0.00000000 0.25006150 0.00000000 1.0
Mo Mo15 1 0.00000000 0.75044450 0.00000000 1.0
O O16 1 0.74010100 0.00146700 0.50000000 1.0
O O17 1 0.25989900 0.00146700 0.50000000 1.0
O O18 1 0.74553800 0.24956600 0.00000000 1.0
O O19 1 0.25446200 0.24956600 0.00000000 1.0
O O20 1 0.50000000 0.62651300 0.75432900 1.0
O O21 1 0.50000000 0.12663950 0.75839500 1.0
O O22 1 0.50000000 0.87669250 0.25730500 1.0
O O23 1 0.50000000 0.37100650 0.24352100 1.0
O O24 1 0.50000000 0.87669250 0.74269500 1.0
O O25 1 0.50000000 0.37100650 0.75647900 1.0
O O26 1 0.50000000 0.62651300 0.24567100 1.0
O O27 1 0.50000000 0.12663950 0.24160500 1.0
O O28 1 0.24010100 0.50146700 0.50000000 1.0
O O29 1 0.75989900 0.50146700 0.50000000 1.0
O O30 1 0.24553800 0.74956600 0.00000000 1.0
O O31 1 0.75446200 0.74956600 0.00000000 1.0
O O32 1 0.00000000 0.12651300 0.75432900 1.0
O O33 1 0.00000000 0.62663950 0.75839500 1.0
O O34 1 0.00000000 0.37669250 0.25730500 1.0
O O35 1 0.00000000 0.87100650 0.24352100 1.0
O O36 1 0.00000000 0.37669250 0.74269500 1.0
O O37 1 0.00000000 0.87100650 0.75647900 1.0
O O38 1 0.00000000 0.12651300 0.24567100 1.0
O O39 1 0.00000000 0.62663950 0.24160500 1.0
|
[
[
2.811884246328882,
4.926876749905754,
3.443116584698608
],
[
2.8098415037744946,
1.6529164966964784,
5.780708134248801
],
[
0.00888352509164248,
0.00891885043672745,
3.442160510580541
],
[
0.011276288820211252,
3.2524446758670678,
1.1266238111999178
],
[
5.641635790246727,
3.273973388482379,
4.592866595479207
],
[
5.655610029779055,
6.564917549813435,
9.203032626139693
],
[
2.8315333616132756,
1.6422572225736445,
2.3038948269021233
],
[
2.832646982317548,
4.928630308864964,
6.907469016377129
],
[
0.018177401388865803,
4.870316263925565,
3.487790279645159
],
[
0.0154571445748337,
1.7165963006983262,
5.739357328836969
],
[
2.8248167348437647,
6.535448564607546,
5.748102601847256
],
[
2.8229922582242986,
3.310594529892682,
8.051177669641945
],
[
1.4237721835601793,
0.8315875724948403,
1.1650593258648592
],
[
1.4492584301225806,
4.11576706817801,
5.766665337805103
],
[
4.2688353667267975,
2.4736543336084957,
3.4707794495283837
],
[
4.1933693688980895,
5.720010810392465,
8.018541582729107
],
[
1.4106782925234334,
2.483295624065871,
3.480219182811104
],
[
1.3928229390426743,
5.747516072269502,
8.052607296788342
],
[
4.257946523572008,
0.8089620645754543,
1.1387155707859553
],
[
4.256804332396329,
4.095499341780558,
5.741850475474207
]
] |
[
[
5.653976754568352,
0,
0.00655985202758589
],
[
0.004993804838120057,
6.567636551345692,
2.255666586235112
],
[
0,
0,
6.94449395
]
] |
[
38,
38,
38,
38,
23,
23,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.744616
| 0.5791
| 0.021703
| 38
| 38
|
[
"Mo",
"O",
"Sr",
"V"
] |
mp-568363
|
mp-568363
|
C
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46870967
_cell_length_b 2.46870967
_cell_length_c 8.14990300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.05272490
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 42.99244304
_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
C C0 1 0.58325900 0.41674100 0.23412400 1
C C1 1 0.41674100 0.58325900 0.76587600 1
C C2 1 0.91674100 0.08325900 0.23412400 1
C C3 1 0.08325900 0.91674100 0.76587600 1
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46674200
_cell_length_b 4.27706601
_cell_length_c 8.14990300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 85.98488634
_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
C C0 1 0.00000000 0.91674100 0.23412400 1.0
C C1 1 0.50000000 0.58325900 0.76587600 1.0
C C2 1 0.00000000 0.58325900 0.23412400 1.0
C C3 1 0.50000000 0.91674100 0.76587600 1.0
C C4 1 0.50000000 0.41674100 0.23412400 1.0
C C5 1 0.00000000 0.08325900 0.76587600 1.0
C C6 1 0.50000000 0.08325900 0.23412400 1.0
C C7 1 0.00000000 0.41674100 0.76587600 1.0
|
[
[
-6.058114145348876e-16,
1.782428764723099,
6.241815110028001
],
[
1.2333710018507749,
0.35610423865681695,
1.9080878899720004
],
[
-5.30320996043726e-16,
0.3561042386568169,
6.241815110028
],
[
1.2333710018507749,
1.7824287647230987,
1.9080878899720009
]
] |
[
[
2.46674200370155,
0,
6.987711386216625e-16
],
[
-1.2333710018507757,
2.1385330033799157,
1.5116486976948093e-16
],
[
0,
0,
8.149903
]
] |
[
6,
6,
6,
6
] |
[
1,
1,
1
] | 0.006369
| 0.0605
| 0.006369
| 67
| 67
|
[
"C"
] |
mp-1189051
|
mp-1189051
|
Ho3GaS6
|
# generated using pymatgen
data_Ho3GaS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51617740
_cell_length_b 8.51617740
_cell_length_c 6.46153600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.50357707
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3GaS6
_chemical_formula_sum 'Ho6 Ga2 S12'
_cell_volume 457.51008170
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28475000 0.08494500 0.22287600 1
Ho Ho1 1 0.91505500 0.71525000 0.22287600 1
Ho Ho2 1 0.71525000 0.91505500 0.72287600 1
Ho Ho3 1 0.08494500 0.28475000 0.72287600 1
Ho Ho4 1 0.40163200 0.59836800 0.14332600 1
Ho Ho5 1 0.59836800 0.40163200 0.64332600 1
Ga Ga6 1 0.20173100 0.79826900 0.76040700 1
Ga Ga7 1 0.79826900 0.20173100 0.26040700 1
S S8 1 0.56651800 0.10168100 0.44292200 1
S S9 1 0.89831900 0.43348200 0.44292200 1
S S10 1 0.43348200 0.89831900 0.94292200 1
S S11 1 0.10168100 0.56651800 0.94292200 1
S S12 1 0.63569600 0.68925200 0.43299500 1
S S13 1 0.31074800 0.36430400 0.43299500 1
S S14 1 0.36430400 0.31074800 0.93299500 1
S S15 1 0.68925300 0.63569600 0.93299500 1
S S16 1 0.21764300 0.78235700 0.40841500 1
S S17 1 0.78235700 0.21764300 0.90841500 1
S S18 1 0.95950600 0.04049400 0.40526500 1
S S19 1 0.04049400 0.95950600 0.90526500 1
|
# generated using pymatgen
data_Ho3GaS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66053600
_cell_length_b 13.28360200
_cell_length_c 6.46153600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3GaS6
_chemical_formula_sum 'Ho12 Ga4 S24'
_cell_volume 915.02016382
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.18484750 0.09990250 0.77712400 1.0
Ho Ho1 1 0.81515250 0.09990250 0.77712400 1.0
Ho Ho2 1 0.81515250 0.90009750 0.27712400 1.0
Ho Ho3 1 0.18484750 0.90009750 0.27712400 1.0
Ho Ho4 1 0.50000000 0.90163200 0.85667400 1.0
Ho Ho5 1 0.50000000 0.09836800 0.35667400 1.0
Ho Ho6 1 0.68484750 0.59990250 0.77712400 1.0
Ho Ho7 1 0.31515250 0.59990250 0.77712400 1.0
Ho Ho8 1 0.31515250 0.40009750 0.27712400 1.0
Ho Ho9 1 0.68484750 0.40009750 0.27712400 1.0
Ho Ho10 1 0.00000000 0.40163200 0.85667400 1.0
Ho Ho11 1 0.00000000 0.59836800 0.35667400 1.0
Ga Ga12 1 0.50000000 0.70173100 0.23959300 1.0
Ga Ga13 1 0.50000000 0.29826900 0.73959300 1.0
Ga Ga14 1 0.00000000 0.20173100 0.23959300 1.0
Ga Ga15 1 0.00000000 0.79826900 0.73959300 1.0
S S16 1 0.33409950 0.23241850 0.55707800 1.0
S S17 1 0.66590050 0.23241850 0.55707800 1.0
S S18 1 0.66590050 0.76758150 0.05707800 1.0
S S19 1 0.33409950 0.76758150 0.05707800 1.0
S S20 1 0.66247400 0.97322200 0.56700500 1.0
S S21 1 0.33752600 0.97322200 0.56700500 1.0
S S22 1 0.33752600 0.02677800 0.06700500 1.0
S S23 1 0.66247400 0.02677800 0.06700500 1.0
S S24 1 0.50000000 0.71764300 0.59158500 1.0
S S25 1 0.50000000 0.28235700 0.09158500 1.0
S S26 1 0.50000000 0.45950600 0.59473500 1.0
S S27 1 0.50000000 0.54049400 0.09473500 1.0
S S28 1 0.83409950 0.73241850 0.55707800 1.0
S S29 1 0.16590050 0.73241850 0.55707800 1.0
S S30 1 0.16590050 0.26758150 0.05707800 1.0
S S31 1 0.83409950 0.26758150 0.05707800 1.0
S S32 1 0.16247400 0.47322200 0.56700500 1.0
S S33 1 0.83752600 0.47322200 0.56700500 1.0
S S34 1 0.83752600 0.52677800 0.06700500 1.0
S S35 1 0.16247400 0.52677800 0.06700500 1.0
S S36 1 0.00000000 0.21764300 0.59158500 1.0
S S37 1 0.00000000 0.78235700 0.09158500 1.0
S S38 1 0.00000000 0.95950600 0.59473500 1.0
S S39 1 0.00000000 0.04049400 0.09473500 1.0
|
[
[
5.021414702464,
0.7062492856908358,
2.2683635574972443
],
[
5.021414702464,
5.946727901470013,
6.474023358311193
],
[
1.7906467024640005,
7.607945613253607,
4.404056621327215
],
[
1.790646702464,
2.36746699747443,
0.1983968205132644
],
[
5.535429891263999,
4.974948173291589,
2.317124040596433
],
[
2.3046618912640002,
3.3392467256528544,
4.355296138228025
],
[
1.5481387948479992,
6.636964047785481,
0.24616274988882073
],
[
4.778906794847999,
1.6772308511589613,
6.426257428935636
],
[
3.5995795518079996,
0.8453956515195699,
4.63709271028685
],
[
3.5995795518079996,
3.604053833184235,
6.8510083980409835
],
[
0.368811551808,
7.468799247424874,
2.035327468537608
],
[
0.36881155180799946,
4.710141065760209,
-0.1785882192165262
],
[
3.663723219679999,
5.730575462487255,
4.142886556260716
],
[
3.6637232196799996,
3.0288944584650563,
1.9746969639920655
],
[
0.43295521967999967,
2.583619436457188,
2.5295336225637426
],
[
0.4329552196800002,
5.285300440479387,
4.697731731009792
],
[
3.8225477745599994,
6.504668578553479,
0.4110100295809664
],
[
0.5917797745600007,
1.8095263203909657,
6.261410149243491
],
[
3.84290161296,
0.3366750082378563,
8.096662207450118
],
[
0.6121336129599996,
7.977519890706588,
-1.4242420286256603
]
] |
[
[
6.461536,
0,
3.956549689987696e-16
],
[
-5.090976085239782e-16,
8.314194898944443,
-1.8437572211755426
],
[
0,
0,
8.5161774
]
] |
[
67,
67,
67,
67,
67,
67,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.026945
| 2.1725
| 0
| 36
| 36
|
[
"Ga",
"Ho",
"S"
] |
mp-1112895
|
mp-1112895
|
Cs2YHgI6
|
# generated using pymatgen
data_Cs2YHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87122167
_cell_length_b 8.87122167
_cell_length_c 8.87122167
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2YHgI6
_chemical_formula_sum 'Cs2 Y1 Hg1 I6'
_cell_volume 493.66836299
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
I I4 1 0.75822300 0.24177700 0.24177700 1
I I5 1 0.24177700 0.24177700 0.75822300 1
I I6 1 0.24177700 0.75822300 0.75822300 1
I I7 1 0.24177700 0.75822300 0.24177700 1
I I8 1 0.75822300 0.24177700 0.75822300 1
I I9 1 0.75822300 0.75822300 0.24177700 1
|
# generated using pymatgen
data_Cs2YHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.54580200
_cell_length_b 12.54580200
_cell_length_c 12.54580200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2YHgI6
_chemical_formula_sum 'Cs8 Y4 Hg4 I24'
_cell_volume 1974.67345221
_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
Y Y8 1 0.00000000 0.00000000 0.00000000 1.0
Y Y9 1 0.00000000 0.50000000 0.50000000 1.0
Y Y10 1 0.50000000 0.00000000 0.50000000 1.0
Y Y11 1 0.50000000 0.50000000 0.00000000 1.0
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 0.24177700 0.00000000 1.0
I I17 1 0.74177700 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75822300 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74177700 1.0
I I20 1 0.00000000 0.50000000 0.25822300 1.0
I I21 1 0.75822300 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74177700 0.50000000 1.0
I I23 1 0.74177700 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25822300 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24177700 1.0
I I26 1 0.00000000 0.00000000 0.75822300 1.0
I I27 1 0.75822300 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24177700 0.50000000 1.0
I I29 1 0.24177700 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75822300 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24177700 1.0
I I32 1 0.50000000 0.50000000 0.75822300 1.0
I I33 1 0.25822300 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74177700 0.00000000 1.0
I I35 1 0.24177700 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25822300 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74177700 1.0
I I38 1 0.50000000 0.00000000 0.25822300 1.0
I I39 1 0.25822300 0.50000000 0.00000000 1.0
|
[
[
2.56090110960767,
1.810830540551736,
4.435610835
],
[
7.682703328823012,
5.432491621655215,
13.306832505000001
],
[
0,
0,
0
],
[
5.121802219215341,
3.621661081103476,
8.87122167
],
[
3.799235084762896,
5.4920534597950414,
6.5804681967075895
],
[
2.4766679503104543,
1.75126870241191,
8.87122167
],
[
6.444369353667786,
1.75126870241191,
11.16197514329241
],
[
3.7992350847628984,
5.492053459795042,
11.16197514329241
],
[
6.444369353667784,
1.7512687024119091,
6.5804681967075895
],
[
7.766936488120226,
5.492053459795042,
8.87122167
]
] |
[
[
7.682703328823013,
0,
4.435610834999999
],
[
2.5609011096076695,
7.243322162206954,
4.435610834999999
],
[
0,
0,
8.87122167
]
] |
[
55,
55,
39,
80,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.407612
| 0
| 0.071048
| 225
| 225
|
[
"Cs",
"Hg",
"I",
"Y"
] |
mp-1077479
|
mp-1077479
|
EuBi2
|
# generated using pymatgen
data_EuBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06931544
_cell_length_b 9.06931544
_cell_length_c 4.62743000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.24602704
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuBi2
_chemical_formula_sum 'Eu2 Bi4'
_cell_volume 194.62983162
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89909800 0.10090200 0.25000000 1
Eu Eu1 1 0.10090200 0.89909800 0.75000000 1
Bi Bi2 1 0.56250500 0.43749500 0.25000000 1
Bi Bi3 1 0.43749500 0.56250500 0.75000000 1
Bi Bi4 1 0.25266000 0.74734000 0.25000000 1
Bi Bi5 1 0.74734000 0.25266000 0.75000000 1
|
# generated using pymatgen
data_EuBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80980000
_cell_length_b 17.48930399
_cell_length_c 4.62743000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuBi2
_chemical_formula_sum 'Eu4 Bi8'
_cell_volume 389.25966291
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.10090200 0.75000000 1.0
Eu Eu1 1 0.50000000 0.39909800 0.25000000 1.0
Eu Eu2 1 0.50000000 0.60090200 0.75000000 1.0
Eu Eu3 1 0.00000000 0.89909800 0.25000000 1.0
Bi Bi4 1 0.00000000 0.43749500 0.75000000 1.0
Bi Bi5 1 0.50000000 0.06250500 0.25000000 1.0
Bi Bi6 1 0.50000000 0.24734000 0.75000000 1.0
Bi Bi7 1 0.00000000 0.25266000 0.25000000 1.0
Bi Bi8 1 0.50000000 0.93749500 0.75000000 1.0
Bi Bi9 1 0.00000000 0.56250500 0.25000000 1.0
Bi Bi10 1 0.00000000 0.74734000 0.75000000 1.0
Bi Bi11 1 0.50000000 0.75266000 0.25000000 1.0
|
[
[
3.4705725000000003,
0.46794500510902104,
1.7015327977494332
],
[
1.1568575000000008,
4.169673725035286,
6.092373479852133
],
[
3.4705725000000007,
2.0289350063444833,
7.377575185342097
],
[
1.1568575000000005,
2.6086837237998233,
0.4163310922594691
],
[
3.4705725000000007,
3.4658779817860457,
3.533244678432355
],
[
1.1568575000000003,
1.17174074835826,
4.260661599169212
]
] |
[
[
4.62743,
0,
2.8334836688892187e-16
],
[
7.457859720509659e-16,
4.637618730144307,
-1.2754091623984338
],
[
0,
0,
9.06931544
]
] |
[
63,
63,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.618575
| 0
| 0
| 63
| 63
|
[
"Bi",
"Eu"
] |
mp-862901
|
mp-862901
|
PmF3
|
# generated using pymatgen
data_PmF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23715312
_cell_length_b 4.23715312
_cell_length_c 4.23715312
_cell_angle_alpha 127.30831828
_cell_angle_beta 127.30831828
_cell_angle_gamma 77.74823570
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmF3
_chemical_formula_sum 'Pm1 F3'
_cell_volume 46.65602190
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
F F1 1 0.75000000 0.25000000 0.50000000 1
F F2 1 0.25000000 0.75000000 0.50000000 1
F F3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_PmF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76079800
_cell_length_b 3.76079800
_cell_length_c 6.59747399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmF3
_chemical_formula_sum 'Pm2 F6'
_cell_volume 93.31204357
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Pm Pm1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.50000000 0.00000000 0.75000000 1.0
F F3 1 0.00000000 0.50000000 0.75000000 1.0
F F4 1 0.50000000 0.50000000 0.00000000 1.0
F F5 1 0.00000000 0.50000000 0.25000000 1.0
F F6 1 0.50000000 0.00000000 0.25000000 1.0
F F7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.3209944910660876,
0.8168112867314085,
0.44957839436246183
],
[
0.22264321546853516,
2.450433860194226,
0.4495783940298068
],
[
1.2718188532673114,
1.633622573462817,
-1.6689981658038653
]
] |
[
[
3.3701701288648636,
0,
-1.6689981654712105
],
[
-0.8265324223302408,
3.2672451469256347,
-1.6689981661365205
],
[
0,
0,
4.237153119999999
]
] |
[
61,
9,
9,
9
] |
[
1,
1,
1
] | -4.21581
| 5.0991
| 0
| 139
| 139
|
[
"Pm",
"F"
] |
mp-1101239
|
mp-1101239
|
V6O7F5
|
# generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73536700
_cell_length_b 5.64068334
_cell_length_c 7.75890002
_cell_angle_alpha 85.33201565
_cell_angle_beta 87.26085664
_cell_angle_gamma 86.31387683
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 205.94217034
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.49587100 0.83088200 0.66505400 1
V V1 1 0.53765700 0.52546700 0.01260200 1
V V2 1 0.49870600 0.16469000 0.33248800 1
V V3 1 0.00311100 0.33264900 0.67032400 1
V V4 1 0.98997200 0.66433300 0.32554400 1
V V5 1 0.99349200 0.99342300 0.99977800 1
O O6 1 0.79615600 0.70294600 0.09843200 1
O O7 1 0.69720100 0.20690700 0.09779900 1
O O8 1 0.69406600 0.53092300 0.77040300 1
O O9 1 0.69869800 0.86460400 0.43334100 1
O O10 1 0.29759500 0.13356300 0.56646300 1
O O11 1 0.30456900 0.46665200 0.22924000 1
O O12 1 0.30233900 0.79399300 0.90077300 1
F F13 1 0.80262700 0.36614300 0.43634300 1
F F14 1 0.80342900 0.03253800 0.76614500 1
F F15 1 0.19368800 0.96469900 0.23128300 1
F F16 1 0.19844700 0.29490300 0.90148300 1
F F17 1 0.19237500 0.63068600 0.56250500 1
|
# generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73536700
_cell_length_b 5.64068334
_cell_length_c 7.75890002
_cell_angle_alpha 85.33201565
_cell_angle_beta 87.26085664
_cell_angle_gamma 86.31387683
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 205.94217027
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.49587100 0.83088200 0.66505400 1.0
V V1 1 0.53765700 0.52546700 0.01260200 1.0
V V2 1 0.49870600 0.16469000 0.33248800 1.0
V V3 1 0.00311100 0.33264900 0.67032400 1.0
V V4 1 0.98997200 0.66433300 0.32554400 1.0
V V5 1 0.99349200 0.99342300 0.99977800 1.0
O O6 1 0.79615600 0.70294600 0.09843200 1.0
O O7 1 0.69720100 0.20690700 0.09779900 1.0
O O8 1 0.69406600 0.53092300 0.77040300 1.0
O O9 1 0.69869800 0.86460400 0.43334100 1.0
O O10 1 0.29759500 0.13356300 0.56646300 1.0
O O11 1 0.30456900 0.46665200 0.22924000 1.0
O O12 1 0.30233900 0.79399300 0.90077300 1.0
F F13 1 0.80262700 0.36614300 0.43634300 1.0
F F14 1 0.80342900 0.03253800 0.76614500 1.0
F F15 1 0.19368800 0.96469900 0.23128300 1.0
F F16 1 0.19844700 0.29490300 0.90148300 1.0
F F17 1 0.19237500 0.63068600 0.56250500 1.0
|
[
[
2.6288583154671255,
4.662590983088397,
5.65371657599891
],
[
2.722328650080902,
2.9487191876951373,
0.4606627317002406
],
[
2.415032754117473,
0.9241770901341324,
2.7681978045465487
],
[
0.1281799197557969,
1.8666985539864531,
5.354382705916429
],
[
4.909125539023568,
3.7279818982335207,
3.0548524445024214
],
[
5.0380260527258685,
5.574708709771814,
8.438031254124885
],
[
4.0055549750000745,
3.9446632388209832,
1.2665782222224138
],
[
3.3683055218562648,
1.1610826959037157,
1.0115679209407096
],
[
3.463997456270535,
2.9793361662838302,
6.378264503067638
],
[
3.5997236504877326,
4.851825908302455,
3.917257889733144
],
[
1.4531691671258675,
0.7495043092451582,
4.523786678759266
],
[
1.5997709913795137,
2.618671974408119,
2.061789115660476
],
[
1.7008776785779984,
4.455584069019795,
7.421907049357362
],
[
3.9212805898317957,
2.0546540306817755,
3.735251578858601
],
[
3.811282903308224,
0.18259077150272873,
6.14119316792127
],
[
1.2451901799181264,
5.413520642876358,
2.281175809042432
],
[
1.0392357475525145,
1.6548824847399723,
7.174799163686975
],
[
1.1250494681755636,
3.539167844242731,
4.697469124780401
]
] |
[
[
4.729956652114415,
0,
0.22629779894553687
],
[
0.3410953425715062,
5.611616310244291,
0.45904781453552757
],
[
0,
0,
7.75890002
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.747556
| 0.7885
| 0.039676
| 1
| 1
|
[
"F",
"O",
"V"
] |
mp-754069
|
mp-754069
|
Co2HgO4
|
# generated using pymatgen
data_Co2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19952476
_cell_length_b 6.19952476
_cell_length_c 6.19952476
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2HgO4
_chemical_formula_sum 'Co4 Hg2 O8'
_cell_volume 168.48459540
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62500000 0.62500000 0.12500000 1
Co Co1 1 0.62500000 0.62500000 0.62500000 1
Co Co2 1 0.62500000 0.12500000 0.62500000 1
Co Co3 1 0.12500000 0.62500000 0.62500000 1
Hg Hg4 1 0.00000000 0.00000000 0.00000000 1
Hg Hg5 1 0.25000000 0.25000000 0.25000000 1
O O6 1 0.80961500 0.39679500 0.39679500 1
O O7 1 0.85320500 0.44038500 0.85320500 1
O O8 1 0.85320500 0.85320500 0.44038500 1
O O9 1 0.39679500 0.80961500 0.39679500 1
O O10 1 0.39679500 0.39679500 0.39679500 1
O O11 1 0.44038500 0.85320500 0.85320500 1
O O12 1 0.85320500 0.85320500 0.85320500 1
O O13 1 0.39679500 0.39679500 0.80961500 1
|
# generated using pymatgen
data_Co2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76745200
_cell_length_b 8.76745200
_cell_length_c 8.76745200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2HgO4
_chemical_formula_sum 'Co16 Hg8 O32'
_cell_volume 673.93838063
_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
Co Co0 1 0.12500000 0.87500000 0.87500000 1.0
Co Co1 1 0.12500000 0.12500000 0.12500000 1.0
Co Co2 1 0.37500000 0.37500000 0.12500000 1.0
Co Co3 1 0.37500000 0.62500000 0.87500000 1.0
Co Co4 1 0.12500000 0.37500000 0.37500000 1.0
Co Co5 1 0.12500000 0.62500000 0.62500000 1.0
Co Co6 1 0.37500000 0.87500000 0.62500000 1.0
Co Co7 1 0.37500000 0.12500000 0.37500000 1.0
Co Co8 1 0.62500000 0.87500000 0.37500000 1.0
Co Co9 1 0.62500000 0.12500000 0.62500000 1.0
Co Co10 1 0.87500000 0.37500000 0.62500000 1.0
Co Co11 1 0.87500000 0.62500000 0.37500000 1.0
Co Co12 1 0.62500000 0.37500000 0.87500000 1.0
Co Co13 1 0.62500000 0.62500000 0.12500000 1.0
Co Co14 1 0.87500000 0.87500000 0.12500000 1.0
Co Co15 1 0.87500000 0.12500000 0.87500000 1.0
Hg Hg16 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg17 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg18 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg19 1 0.25000000 0.75000000 0.25000000 1.0
Hg Hg20 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg21 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg22 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg23 1 0.75000000 0.75000000 0.75000000 1.0
O O24 1 0.10320500 0.89679500 0.10320500 1.0
O O25 1 0.14679500 0.14679500 0.35320500 1.0
O O26 1 0.35320500 0.14679500 0.14679500 1.0
O O27 1 0.10320500 0.10320500 0.89679500 1.0
O O28 1 0.39679500 0.39679500 0.89679500 1.0
O O29 1 0.14679500 0.35320500 0.14679500 1.0
O O30 1 0.35320500 0.35320500 0.35320500 1.0
O O31 1 0.39679500 0.60320500 0.10320500 1.0
O O32 1 0.10320500 0.39679500 0.60320500 1.0
O O33 1 0.14679500 0.64679500 0.85320500 1.0
O O34 1 0.35320500 0.64679500 0.64679500 1.0
O O35 1 0.10320500 0.60320500 0.39679500 1.0
O O36 1 0.39679500 0.89679500 0.39679500 1.0
O O37 1 0.14679500 0.85320500 0.64679500 1.0
O O38 1 0.35320500 0.85320500 0.85320500 1.0
O O39 1 0.39679500 0.10320500 0.60320500 1.0
O O40 1 0.60320500 0.89679500 0.60320500 1.0
O O41 1 0.64679500 0.14679500 0.85320500 1.0
O O42 1 0.85320500 0.14679500 0.64679500 1.0
O O43 1 0.60320500 0.10320500 0.39679500 1.0
O O44 1 0.89679500 0.39679500 0.39679500 1.0
O O45 1 0.64679500 0.35320500 0.64679500 1.0
O O46 1 0.85320500 0.35320500 0.85320500 1.0
O O47 1 0.89679500 0.60320500 0.60320500 1.0
O O48 1 0.60320500 0.39679500 0.10320500 1.0
O O49 1 0.64679500 0.64679500 0.35320500 1.0
O O50 1 0.85320500 0.64679500 0.14679500 1.0
O O51 1 0.60320500 0.60320500 0.89679500 1.0
O O52 1 0.89679500 0.89679500 0.89679500 1.0
O O53 1 0.64679500 0.85320500 0.14679500 1.0
O O54 1 0.85320500 0.85320500 0.35320500 1.0
O O55 1 0.89679500 0.10320500 0.10320500 1.0
|
[
[
3.5792972890337498,
4.429154423677183,
6.19952476
],
[
5.368945933550626,
1.8982090387187918,
6.199524759999999
],
[
2.684472966775313,
1.8982090387187922,
4.649643569999999
],
[
2.684472966775313,
1.8982090387187922,
7.749405949999999
],
[
0,
0,
0
],
[
5.368945933550624,
3.7964180774375857,
9.29928714
],
[
4.318100042463207,
3.053357821867652,
4.919880854288401
],
[
1.0508458910874183,
0.7430602555699334,
1.8201184742883982
],
[
1.7896486445168744,
2.832710003206979,
3.0997623799999987
],
[
4.318100042463206,
3.0533578218676514,
7.479168665711598
],
[
2.101691782174838,
3.053357821867652,
6.199524759999999
],
[
1.0508458910874183,
0.7430602555699334,
4.379406285711599
],
[
3.2672541513757873,
0.7430602555699339,
3.099762379999998
],
[
3.579297289033751,
0.9637080742306059,
6.199524759999998
]
] |
[
[
5.368945933550625,
0,
3.099762379999999
],
[
1.7896486445168738,
5.061890769916781,
3.0997623800000005
],
[
0,
0,
6.199524759999999
]
] |
[
27,
27,
27,
27,
80,
80,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.026351
| 1.517
| 0.043797
| 227
| 227
|
[
"Co",
"Hg",
"O"
] |
mp-1113580
|
mp-1113580
|
Rb2TmAgCl6
|
# generated using pymatgen
data_Rb2TmAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56327777
_cell_length_b 7.56327777
_cell_length_c 7.56327777
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TmAgCl6
_chemical_formula_sum 'Rb2 Tm1 Ag1 Cl6'
_cell_volume 305.92513075
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tm Tm2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.75714000 0.24286000 0.24286000 1
Cl Cl5 1 0.24286000 0.24286000 0.75714000 1
Cl Cl6 1 0.24286000 0.75714000 0.75714000 1
Cl Cl7 1 0.24286000 0.75714000 0.24286000 1
Cl Cl8 1 0.75714000 0.24286000 0.75714000 1
Cl Cl9 1 0.75714000 0.75714000 0.24286000 1
|
# generated using pymatgen
data_Rb2TmAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.69609000
_cell_length_b 10.69609000
_cell_length_c 10.69609000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TmAgCl6
_chemical_formula_sum 'Rb8 Tm4 Ag4 Cl24'
_cell_volume 1223.70052241
_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
Tm Tm8 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm9 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm10 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24286000 0.00000000 1.0
Cl Cl17 1 0.74286000 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75714000 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74286000 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25714000 1.0
Cl Cl21 1 0.75714000 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74286000 0.50000000 1.0
Cl Cl23 1 0.74286000 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25714000 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24286000 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75714000 1.0
Cl Cl27 1 0.75714000 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24286000 0.50000000 1.0
Cl Cl29 1 0.24286000 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75714000 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24286000 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75714000 1.0
Cl Cl33 1 0.25714000 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74286000 0.00000000 1.0
Cl Cl35 1 0.24286000 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25714000 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74286000 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25714000 1.0
Cl Cl39 1 0.25714000 0.50000000 0.00000000 1.0
|
[
[
2.1833302282327054,
1.543847609952917,
3.781638884999998
],
[
6.549990684698117,
4.6315428298587555,
11.344916654999997
],
[
0,
0,
0
],
[
4.366660456465411,
3.087695219905836,
7.5632777699999965
],
[
3.243817386689895,
4.67563511759901,
5.618456524222198
],
[
2.1209743169143795,
1.499755322212662,
7.563277769999998
],
[
5.489503526240928,
1.4997553222126607,
9.508099015777798
],
[
3.243817386689895,
4.67563511759901,
9.508099015777798
],
[
5.489503526240928,
1.4997553222126607,
5.618456524222198
],
[
6.612346596016442,
4.67563511759901,
7.563277769999998
]
] |
[
[
6.549990684698119,
0,
3.781638884999999
],
[
2.183330228232705,
6.175390439811676,
3.7816388849999987
],
[
0,
0,
7.563277769999999
]
] |
[
37,
37,
69,
47,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.183913
| 3.7384
| 0
| 225
| 225
|
[
"Ag",
"Cl",
"Rb",
"Tm"
] |
mp-20758
|
mp-20758
|
Cr2CoO4
|
# generated using pymatgen
data_Cr2CoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98829558
_cell_length_b 5.98830300
_cell_length_c 5.98829097
_cell_angle_alpha 89.99998491
_cell_angle_beta 119.99997543
_cell_angle_gamma 59.99995031
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CoO4
_chemical_formula_sum 'Cr4 Co2 O8'
_cell_volume 151.84296336
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.49999800 0.50000000 1
Cr Cr1 1 0.50000300 0.49999700 0.00000100 1
Cr Cr2 1 0.99999700 0.00000300 0.49999500 1
Cr Cr3 1 0.99999900 0.50000100 0.49999900 1
Co Co4 1 0.25000000 0.12500000 0.12500100 1
Co Co5 1 0.75000000 0.87500000 0.87500000 1
O O6 1 0.47711500 0.73855700 0.73855900 1
O O7 1 0.52288400 0.71567200 0.26144300 1
O O8 1 0.97711500 0.26144300 0.26144300 1
O O9 1 0.97711600 0.26144200 0.71567300 1
O O10 1 0.02288500 0.73855700 0.73855800 1
O O11 1 0.02288500 0.73855800 0.28432800 1
O O12 1 0.52288400 0.26144300 0.26144300 1
O O13 1 0.47711600 0.28432800 0.73855800 1
|
# generated using pymatgen
data_Cr2CoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46872871
_cell_length_b 8.46872871
_cell_length_c 8.46872871
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CoO4
_chemical_formula_sum 'Cr16 Co8 O32'
_cell_volume 607.37185270
_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 0.37500000 0.37500000 0.12500000 1.0
Cr Cr1 1 0.37500000 0.12500000 0.37500000 1.0
Cr Cr2 1 0.62500000 0.87500000 0.37500000 1.0
Cr Cr3 1 0.12500000 0.12500000 0.12500000 1.0
Cr Cr4 1 0.37500000 0.87500000 0.62500000 1.0
Cr Cr5 1 0.37500000 0.62500000 0.87500000 1.0
Cr Cr6 1 0.62500000 0.37500000 0.87500000 1.0
Cr Cr7 1 0.12500000 0.62500000 0.62500000 1.0
Cr Cr8 1 0.87500000 0.37500000 0.62500000 1.0
Cr Cr9 1 0.87500000 0.12500000 0.87500000 1.0
Cr Cr10 1 0.12500000 0.87500000 0.87500000 1.0
Cr Cr11 1 0.62500000 0.12500000 0.62500000 1.0
Cr Cr12 1 0.87500000 0.87500000 0.12500000 1.0
Cr Cr13 1 0.87500000 0.62500000 0.37500000 1.0
Cr Cr14 1 0.12500000 0.37500000 0.37500000 1.0
Cr Cr15 1 0.62500000 0.62500000 0.12500000 1.0
Co Co16 1 0.25000000 0.75000000 0.25000000 1.0
Co Co17 1 0.00000000 0.50000000 0.00000000 1.0
Co Co18 1 0.25000000 0.25000000 0.75000000 1.0
Co Co19 1 0.00000000 0.00000000 0.50000000 1.0
Co Co20 1 0.75000000 0.75000000 0.75000000 1.0
Co Co21 1 0.50000000 0.50000000 0.50000000 1.0
Co Co22 1 0.75000000 0.25000000 0.25000000 1.0
Co Co23 1 0.50000000 0.00000000 0.00000000 1.0
O O24 1 0.86355733 0.36355733 0.86355733 1.0
O O25 1 0.88644267 0.11355733 0.11355733 1.0
O O26 1 0.11355733 0.11355733 0.88644267 1.0
O O27 1 0.11355733 0.88644267 0.11355733 1.0
O O28 1 0.13644267 0.13644267 0.36355733 1.0
O O29 1 0.13644267 0.36355733 0.13644267 1.0
O O30 1 0.38644267 0.88644267 0.38644267 1.0
O O31 1 0.36355733 0.13644267 0.13644267 1.0
O O32 1 0.86355733 0.86355733 0.36355733 1.0
O O33 1 0.88644267 0.61355733 0.61355733 1.0
O O34 1 0.11355733 0.61355733 0.38644267 1.0
O O35 1 0.11355733 0.38644267 0.61355733 1.0
O O36 1 0.13644267 0.63644267 0.86355733 1.0
O O37 1 0.13644267 0.86355733 0.63644267 1.0
O O38 1 0.38644267 0.38644267 0.88644267 1.0
O O39 1 0.36355733 0.63644267 0.63644267 1.0
O O40 1 0.36355733 0.36355733 0.36355733 1.0
O O41 1 0.38644267 0.11355733 0.61355733 1.0
O O42 1 0.61355733 0.11355733 0.38644267 1.0
O O43 1 0.61355733 0.88644267 0.61355733 1.0
O O44 1 0.63644267 0.13644267 0.86355733 1.0
O O45 1 0.63644267 0.36355733 0.63644267 1.0
O O46 1 0.88644267 0.88644267 0.88644267 1.0
O O47 1 0.86355733 0.13644267 0.63644267 1.0
O O48 1 0.36355733 0.86355733 0.86355733 1.0
O O49 1 0.38644267 0.61355733 0.11355733 1.0
O O50 1 0.61355733 0.61355733 0.88644267 1.0
O O51 1 0.61355733 0.38644267 0.11355733 1.0
O O52 1 0.63644267 0.63644267 0.36355733 1.0
O O53 1 0.63644267 0.86355733 0.13644267 1.0
O O54 1 0.88644267 0.38644267 0.38644267 1.0
O O55 1 0.86355733 0.63644267 0.13644267 1.0
|
[
[
3.4573369419702904,
2.4447095252304343,
2.994148169939277
],
[
2.592996134048138,
0.000004889419050881556,
4.491231777074585
],
[
0.8643442652632021,
2.4446850781351825,
4.491229937749732
],
[
3.45735077135537,
2.444704635811384,
5.988301948254951
],
[
0.8643385571772372,
0.611182270726659,
1.4970724929195567
],
[
6.050357799517752,
4.27824166915326,
10.479528409439725
],
[
5.106899577736183,
3.611124444489329,
8.845404643998288
],
[
4.163439152994122,
1.2783043848096414,
4.491219760555187
],
[
1.8077985076335084,
1.2783043848096414,
5.851256765521135
],
[
2.5930092311186965,
3.499225200100481,
4.491230066173238
],
[
5.106897849061482,
3.6111195550702777,
6.125344136838149
],
[
4.321687125576293,
1.3901987397794378,
7.485376824481624
],
[
1.8077985076335081,
1.2783043848096407,
3.131187275922155
],
[
2.751257203700868,
3.6111195550702786,
7.485381141804096
]
] |
[
[
5.186019926866434,
0,
2.9941559975981975
],
[
1.7286747011538541,
4.8894190504608686,
2.994152318904346
],
[
0,
0,
5.98829558
]
] |
[
24,
24,
24,
24,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.135996
| 2.7793
| 0
| 227
| 227
|
[
"Co",
"Cr",
"O"
] |
mp-1205950
|
mp-1205950
|
TbCdAu
|
# generated using pymatgen
data_TbCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93150627
_cell_length_b 7.93150627
_cell_length_c 3.85120900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000227
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCdAu
_chemical_formula_sum 'Tb3 Cd3 Au3'
_cell_volume 209.81621757
_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
Tb Tb0 1 0.59540000 0.00000000 0.00000000 1
Tb Tb1 1 0.00000000 0.59540000 0.00000000 1
Tb Tb2 1 0.40460000 0.40460000 0.00000000 1
Cd Cd3 1 0.26467700 0.00000000 0.50000000 1
Cd Cd4 1 0.00000000 0.26467700 0.50000000 1
Cd Cd5 1 0.73532300 0.73532300 0.50000000 1
Au Au6 1 0.33333300 0.66666700 0.50000000 1
Au Au7 1 0.66666700 0.33333300 0.50000000 1
Au Au8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TbCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93150627
_cell_length_b 7.93150627
_cell_length_c 3.85120900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCdAu
_chemical_formula_sum 'Tb3 Cd3 Au3'
_cell_volume 209.81622227
_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
Tb Tb0 1 0.59540000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.59540000 0.00000000 1.0
Tb Tb2 1 0.40460000 0.40460000 0.00000000 1.0
Cd Cd3 1 0.26467700 0.00000000 0.50000000 1.0
Cd Cd4 1 0.00000000 0.26467700 0.50000000 1.0
Cd Cd5 1 0.73532300 0.73532300 0.50000000 1.0
Au Au6 1 0.33333333 0.66666667 0.50000000 1.0
Au Au7 1 0.66666667 0.33333333 0.50000000 1.0
Au Au8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.0640171216186408e-15,
2.779151179700283,
1.6045438285281208
],
[
9.038722860384971e-32,
1.197612597328788e-16,
4.722418833158001
],
[
1.5657829812450294e-15,
4.089734583276195,
-2.3612092545479086
],
[
1.925604500000002,
5.050849685889154,
2.916109692597092
],
[
1.9256045000000026,
6.86888576297648,
-1.8664655778369983
],
[
1.9256045000000006,
1.818036077087326,
-1.0496435704836689
],
[
1.9256045000000017,
4.579257175317654,
1.8142547464096923e-7
],
[
1.9256045000000008,
2.289628587658827,
3.965753225712738
],
[
0,
0,
0
]
] |
[
[
3.851209,
0,
2.3581853873487396e-16
],
[
2.6298001028636706e-15,
6.86888576297648,
-3.9657528628617884
],
[
0,
0,
7.931506270000001
]
] |
[
65,
65,
65,
48,
48,
48,
79,
79,
79
] |
[
1,
1,
1
] | -0.658986
| 0
| 0
| 189
| 189
|
[
"Au",
"Cd",
"Tb"
] |
mp-1216427
|
mp-1216427
|
V6SiOs
|
# generated using pymatgen
data_V6SiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75109800
_cell_length_b 4.75109800
_cell_length_c 4.75109800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6SiOs
_chemical_formula_sum 'V6 Si1 Os1'
_cell_volume 107.24621306
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.74944500 1
V V1 1 0.50000000 0.25055500 0.00000000 1
V V2 1 0.74944500 0.00000000 0.50000000 1
V V3 1 0.00000000 0.50000000 0.25055500 1
V V4 1 0.50000000 0.74944500 0.00000000 1
V V5 1 0.25055500 0.00000000 0.50000000 1
Si Si6 1 0.00000000 0.00000000 0.00000000 1
Os Os7 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_V6SiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75109800
_cell_length_b 4.75109800
_cell_length_c 4.75109800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6SiOs
_chemical_formula_sum 'V6 Si1 Os1'
_cell_volume 107.24621306
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.74944500 1.0
V V1 1 0.50000000 0.25055500 0.00000000 1.0
V V2 1 0.74944500 0.00000000 0.50000000 1.0
V V3 1 0.00000000 0.50000000 0.25055500 1.0
V V4 1 0.50000000 0.74944500 0.00000000 1.0
V V5 1 0.25055500 0.00000000 0.50000000 1.0
Si Si6 1 0.00000000 0.00000000 0.00000000 1.0
Os Os7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.4546042395338478e-16,
2.375549,
3.56068664061
],
[
2.375549,
1.19041135939,
2.1835209700066545e-16
],
[
3.56068664061,
0,
2.375549
],
[
-1.4546042395338478e-16,
2.375549,
1.1904113593900003
],
[
2.375549,
3.56068664061,
3.6348959881287373e-16
],
[
1.19041135939,
0,
2.375549
],
[
0,
0,
0
],
[
2.375549,
2.375549,
2.3755490000000004
]
] |
[
[
4.751098,
0,
2.9092084790676957e-16
],
[
-2.9092084790676957e-16,
4.751098,
2.9092084790676957e-16
],
[
0,
0,
4.751098
]
] |
[
23,
23,
23,
23,
23,
23,
14,
76
] |
[
1,
1,
1
] | -0.391096
| 0
| 0.009315
| 200
| 200
|
[
"Os",
"Si",
"V"
] |
mp-556253
|
mp-556253
|
Tm2O3
|
# generated using pymatgen
data_Tm2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14523457
_cell_length_b 7.14523457
_cell_length_c 8.50942514
_cell_angle_alpha 79.93657156
_cell_angle_beta 79.93657156
_cell_angle_gamma 27.80567156
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2O3
_chemical_formula_sum 'Tm6 O9'
_cell_volume 199.34612992
_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
Tm Tm0 1 0.36488800 0.36488800 0.48749700 1
Tm Tm1 1 0.30833800 0.30833800 0.13732700 1
Tm Tm2 1 0.69166200 0.69166200 0.86267300 1
Tm Tm3 1 0.96801700 0.96801700 0.81435900 1
Tm Tm4 1 0.63511200 0.63511200 0.51250300 1
Tm Tm5 1 0.03198300 0.03198300 0.18564100 1
O O6 1 0.87243700 0.87243700 0.28130000 1
O O7 1 0.79298500 0.79298500 0.62254400 1
O O8 1 0.47024600 0.47024600 0.65730900 1
O O9 1 0.12756300 0.12756300 0.71870000 1
O O10 1 0.17439700 0.17439700 0.03114400 1
O O11 1 0.50000000 0.50000000 0.00000000 1
O O12 1 0.82560300 0.82560300 0.96885600 1
O O13 1 0.20701500 0.20701500 0.37745600 1
O O14 1 0.52975400 0.52975400 0.34269100 1
|
# generated using pymatgen
data_Tm2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.87182400
_cell_length_b 3.43365800
_cell_length_c 8.50942514
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.37044755
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2O3
_chemical_formula_sum 'Tm12 O18'
_cell_volume 398.69225950
_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 0.86488800 0.50000000 0.51250300 1.0
Tm Tm1 1 0.80833800 0.50000000 0.86267300 1.0
Tm Tm2 1 0.69166200 0.00000000 0.13732700 1.0
Tm Tm3 1 0.96801700 0.00000000 0.18564100 1.0
Tm Tm4 1 0.63511200 0.00000000 0.48749700 1.0
Tm Tm5 1 0.53198300 0.50000000 0.81435900 1.0
Tm Tm6 1 0.36488800 0.00000000 0.51250300 1.0
Tm Tm7 1 0.30833800 0.00000000 0.86267300 1.0
Tm Tm8 1 0.19166200 0.50000000 0.13732700 1.0
Tm Tm9 1 0.46801700 0.50000000 0.18564100 1.0
Tm Tm10 1 0.13511200 0.50000000 0.48749700 1.0
Tm Tm11 1 0.03198300 0.00000000 0.81435900 1.0
O O12 1 0.87243700 0.00000000 0.71870000 1.0
O O13 1 0.79298500 0.00000000 0.37745600 1.0
O O14 1 0.97024600 0.50000000 0.34269100 1.0
O O15 1 0.62756300 0.50000000 0.28130000 1.0
O O16 1 0.67439700 0.50000000 0.96885600 1.0
O O17 1 0.00000000 0.50000000 0.00000000 1.0
O O18 1 0.82560300 0.00000000 0.03114400 1.0
O O19 1 0.70701500 0.50000000 0.62254400 1.0
O O20 1 0.52975400 0.00000000 0.65730900 1.0
O O21 1 0.37243700 0.50000000 0.71870000 1.0
O O22 1 0.29298500 0.50000000 0.37745600 1.0
O O23 1 0.47024600 0.00000000 0.34269100 1.0
O O24 1 0.12756300 0.00000000 0.28130000 1.0
O O25 1 0.17439700 0.00000000 0.96885600 1.0
O O26 1 0.50000000 0.00000000 0.00000000 1.0
O O27 1 0.32560300 0.50000000 0.03114400 1.0
O O28 1 0.20701500 0.00000000 0.62254400 1.0
O O29 1 0.02975400 0.50000000 0.65730900 1.0
|
[
[
1.7168289998274622,
1.8436329801420657,
3.8109321183811096
],
[
1.7168289998274626,
2.6152701776303258,
0.6899761583173002
],
[
-1.8032692660029627e-16,
4.207339879737139,
6.5709029269522885
],
[
-1.3857947740755533e-17,
0.43641507492956694,
6.8498624506483745
],
[
-4.682984598394974e-16,
4.978977077225398,
3.44994696688848
],
[
1.7168289998274624,
6.386194982437897,
0.4110166346212149
],
[
-4.345860445821006e-17,
1.7406252134959312,
2.0751647311228503
],
[
3.0959667976246126e-16,
2.8247652420518516,
4.780556041316127
],
[
1.716828999827462,
0.4059998792938231,
5.519023250723362
],
[
1.716828999827462,
5.081984843871532,
5.185714354146739
],
[
1.7168289998274626,
4.442924605018036,
-0.5480431455566115
],
[
1.7168289998274626,
0,
1.5672040992153986e-16
],
[
-3.616260262214052e-17,
2.379685452349429,
7.808922230826201
],
[
1.7168289998274624,
3.9978448153156134,
2.480323043953461
],
[
-2.2446503882663575e-16,
6.416610178073643,
1.7418558345462265
]
] |
[
[
3.4336579996549252,
0,
2.102509139322054e-16
],
[
-1.7168289998274628,
6.822610057367464,
-1.2485460547304106
],
[
0,
0,
8.50942514
]
] |
[
69,
69,
69,
69,
69,
69,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -4.041544
| 4.2003
| 0.051195
| 12
| 12
|
[
"Tm",
"O"
] |
mp-1224268
|
mp-1224268
|
In5AgTe8
|
# generated using pymatgen
data_In5AgTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76524508
_cell_length_b 7.76524508
_cell_length_c 9.17822914
_cell_angle_alpha 89.77218697
_cell_angle_beta 90.22781303
_cell_angle_gamma 72.19860913
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5AgTe8
_chemical_formula_sum 'In5 Ag1 Te8'
_cell_volume 526.92878939
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49054500 0.49054500 0.00000000 1
In In1 1 0.01010300 0.01010300 0.50000000 1
In In2 1 0.49955800 0.49955800 0.50000000 1
In In3 1 0.01034800 0.48905700 0.75308400 1
In In4 1 0.48905700 0.01034800 0.24691600 1
Ag Ag5 1 0.99912700 0.99912700 0.00000000 1
Te Te6 1 0.61920200 0.11191500 0.98563600 1
Te Te7 1 0.11231900 0.61881900 0.48143300 1
Te Te8 1 0.11191500 0.61920200 0.01436400 1
Te Te9 1 0.61881900 0.11231900 0.51856700 1
Te Te10 1 0.11280000 0.15361200 0.24621100 1
Te Te11 1 0.62106500 0.65153100 0.75122000 1
Te Te12 1 0.15361200 0.11280000 0.75378900 1
Te Te13 1 0.65153100 0.62106500 0.24878000 1
|
# generated using pymatgen
data_In5AgTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15035592
_cell_length_b 12.54859001
_cell_length_c 9.17822914
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.38665879
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5AgTe8
_chemical_formula_sum 'In10 Ag2 Te16'
_cell_volume 1053.85758028
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00945500 0.00000000 1.0
In In1 1 0.50000000 0.48989700 0.50000000 1.0
In In2 1 0.50000000 0.00044200 0.50000000 1.0
In In3 1 0.73935450 0.25029750 0.24691600 1.0
In In4 1 0.26064550 0.25029750 0.75308400 1.0
In In5 1 0.00000000 0.50945500 0.00000000 1.0
In In6 1 0.00000000 0.98989700 0.50000000 1.0
In In7 1 0.00000000 0.50044200 0.50000000 1.0
In In8 1 0.23935450 0.75029750 0.24691600 1.0
In In9 1 0.76064550 0.75029750 0.75308400 1.0
Ag Ag10 1 0.50000000 0.50087300 0.00000000 1.0
Ag Ag11 1 0.00000000 0.00087300 0.00000000 1.0
Te Te12 1 0.24635650 0.13444150 0.01436400 1.0
Te Te13 1 0.75325000 0.13443100 0.51856700 1.0
Te Te14 1 0.75364350 0.13444150 0.98563600 1.0
Te Te15 1 0.24675000 0.13443100 0.48143300 1.0
Te Te16 1 0.52040600 0.36679400 0.75378900 1.0
Te Te17 1 0.51523300 0.86370200 0.24878000 1.0
Te Te18 1 0.47959400 0.36679400 0.24621100 1.0
Te Te19 1 0.48476700 0.86370200 0.75122000 1.0
Te Te20 1 0.74635650 0.63444150 0.01436400 1.0
Te Te21 1 0.25325000 0.63443100 0.51856700 1.0
Te Te22 1 0.25364350 0.63444150 0.98563600 1.0
Te Te23 1 0.74675000 0.63443100 0.48143300 1.0
Te Te24 1 0.02040600 0.86679400 0.75378900 1.0
Te Te25 1 0.01523300 0.36370200 0.24878000 1.0
Te Te26 1 0.97959400 0.86679400 0.24621100 1.0
Te Te27 1 0.98476700 0.36370200 0.75122000 1.0
|
[
[
2.5996647478949035,
3.7665794004655813,
0.03087521217515891
],
[
-2.2716825855052405,
7.318655521650936,
4.619989782175158
],
[
2.6910502918646966,
3.699943132028926,
4.619989782175159
],
[
1.4480648670894325,
7.316844150768102,
6.957632967788077
],
[
-1.1326858591604874,
3.777580706072343,
2.2823465965622405
],
[
7.756332086544129,
0.006454395023322803,
9.209104352175158
],
[
-0.035019602882591976,
2.8153730997605133,
9.061605675049497
],
[
2.697782021702543,
6.562936802631612,
4.465215896699496
],
[
2.699796942591052,
6.565923716250651,
0.1783738893008187
],
[
-0.03279175661703032,
2.818204753018169,
4.774763667650819
],
[
-0.9134938394882618,
6.559380601020823,
2.2919162661229913
],
[
4.159620749351649,
2.801599287700436,
6.926685150940085
],
[
-1.133513932362454,
6.257643178693432,
6.948063298227325
],
[
3.995376601809132,
2.5763534700824238,
2.31329441341023
]
] |
[
[
7.765183698647274,
0,
0.03087521217515891
],
[
-2.3741199704743763,
7.393350542178566,
0.030875212175158907
],
[
0,
0,
9.17822914
]
] |
[
49,
49,
49,
49,
49,
47,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.547414
| 0.1788
| 0
| 5
| 5
|
[
"Ag",
"In",
"Te"
] |
mp-1218268
|
mp-1218268
|
SrCuSi
|
# generated using pymatgen
data_SrCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14039367
_cell_length_b 4.14039367
_cell_length_c 4.66460200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999466
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCuSi
_chemical_formula_sum 'Sr1 Cu1 Si1'
_cell_volume 69.25139404
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.33333300 0.66666700 0.00000000 1
Cu Cu1 1 0.66666700 0.33333300 0.50000000 1
Si Si2 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_SrCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14039367
_cell_length_b 4.14039367
_cell_length_c 4.66460200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCuSi
_chemical_formula_sum 'Sr1 Cu1 Si1'
_cell_volume 69.25139045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.070197002094014,
1.1952286678055015,
8.664274403301158e-16
],
[
5.129084562927774e-16,
2.390457335611003,
2.3323010000000006
],
[
0,
0,
2.332301
]
] |
[
[
4.140394004188027,
0,
1.172878164115787e-15
],
[
-2.0701970020940137,
3.5856860034165043,
2.5352599275877313e-16
],
[
0,
0,
4.664602
]
] |
[
38,
29,
14
] |
[
1,
1,
1
] | -0.310913
| 0
| 0.004849
| 187
| 187
|
[
"Cu",
"Si",
"Sr"
] |
mp-1215971
|
mp-1215971
|
YGePd
|
# generated using pymatgen
data_YGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69159245
_cell_length_b 5.69159245
_cell_length_c 7.04787552
_cell_angle_alpha 51.69479544
_cell_angle_beta 51.69479544
_cell_angle_gamma 45.26498812
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGePd
_chemical_formula_sum 'Y2 Ge2 Pd2'
_cell_volume 120.16993921
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54501400 0.54501400 0.69553200 1
Y Y1 1 0.45498600 0.45498600 0.30446800 1
Ge Ge2 1 0.84060300 0.84060300 0.10401600 1
Ge Ge3 1 0.15939700 0.15939700 0.89598400 1
Pd Pd4 1 0.17743800 0.17743800 0.27260100 1
Pd Pd5 1 0.82256200 0.82256200 0.72739900 1
|
# generated using pymatgen
data_YGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.49585804
_cell_length_b 4.38046400
_cell_length_c 7.04787552
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.12338319
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGePd
_chemical_formula_sum 'Y4 Ge4 Pd4'
_cell_volume 240.33987874
_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 0.45498600 0.00000000 0.21444000 1.0
Y Y1 1 0.54501400 0.00000000 0.78556000 1.0
Y Y2 1 0.95498600 0.50000000 0.21444000 1.0
Y Y3 1 0.04501400 0.50000000 0.78556000 1.0
Ge Ge4 1 0.15939700 0.00000000 0.21477800 1.0
Ge Ge5 1 0.84060300 0.00000000 0.78522200 1.0
Ge Ge6 1 0.65939700 0.50000000 0.21477800 1.0
Ge Ge7 1 0.34060300 0.50000000 0.78522200 1.0
Pd Pd8 1 0.32256200 0.50000000 0.37252300 1.0
Pd Pd9 1 0.67743800 0.50000000 0.62747700 1.0
Pd Pd10 1 0.82256200 0.00000000 0.37252300 1.0
Pd Pd11 1 0.17743800 0.00000000 0.62747700 1.0
|
[
[
2.394124788319991,
1.5899577756624204,
5.640850855015958
],
[
3.470400806989796,
3.6321272239513984,
3.059391252760063
],
[
2.2764013239343646,
4.678904606293988,
5.923211850037197
],
[
3.5881242713754222,
0.5431803933198309,
2.7770302577388226
],
[
4.65060679282038,
3.7985394066340925,
5.920246956876162
],
[
1.2139188024894074,
1.4235455929797263,
2.7799951508998566
]
] |
[
[
4.043133773815828,
0,
1.6856850741453384
],
[
1.8213918214939584,
5.222084999613818,
1.3229645836306823
],
[
0,
0,
5.69159245
]
] |
[
39,
39,
32,
32,
46,
46
] |
[
1,
1,
1
] | -0.918741
| 0
| 0.076663
| 12
| 12
|
[
"Ge",
"Pd",
"Y"
] |
mp-1208897
|
mp-1208897
|
Sr(MgIn)2
|
# generated using pymatgen
data_Sr(MgIn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30621218
_cell_length_b 7.30621218
_cell_length_c 7.30621218
_cell_angle_alpha 142.52035444
_cell_angle_beta 142.52035444
_cell_angle_gamma 54.04574763
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(MgIn)2
_chemical_formula_sum 'Sr1 Mg2 In2'
_cell_volume 143.44092833
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.75000000 0.25000000 0.50000000 1
Mg Mg2 1 0.25000000 0.75000000 0.50000000 1
In In3 1 0.38970800 0.38970800 0.00000000 1
In In4 1 0.61029200 0.61029200 0.00000000 1
|
# generated using pymatgen
data_Sr(MgIn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69455200
_cell_length_b 4.69455200
_cell_length_c 13.01711599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(MgIn)2
_chemical_formula_sum 'Sr2 Mg4 In4'
_cell_volume 286.88185624
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg2 1 0.50000000 0.00000000 0.75000000 1.0
Mg Mg3 1 0.00000000 0.50000000 0.75000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.25000000 1.0
Mg Mg5 1 0.50000000 0.00000000 0.25000000 1.0
In In6 1 0.00000000 0.00000000 0.61029200 1.0
In In7 1 0.50000000 0.50000000 0.88970800 1.0
In In8 1 0.50000000 0.50000000 0.11029200 1.0
In In9 1 0.00000000 0.00000000 0.38970800 1.0
|
[
[
0,
0,
0
],
[
3.206341894556397,
1.1040342520894635,
2.1448814513134398
],
[
0.727664280531332,
3.3121027562683905,
2.144881450871729
],
[
1.5331136784810886,
1.7210039212531227,
4.5190442573282175
],
[
2.4008924966066405,
2.695133087104731,
-0.2292813551430494
]
] |
[
[
4.4456807015689295,
0,
-1.5082246384657039
],
[
-0.5116745264812,
4.416137008357853,
-1.5082246393491263
],
[
0,
0,
7.306212179999999
]
] |
[
38,
12,
12,
49,
49
] |
[
1,
1,
1
] | -0.272547
| 0
| 0.006419
| 139
| 139
|
[
"In",
"Mg",
"Sr"
] |
mp-480
|
mp-480
|
ErPt2
|
# generated using pymatgen
data_ErPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42114020
_cell_length_b 5.42114020
_cell_length_c 5.42114020
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErPt2
_chemical_formula_sum 'Er2 Pt4'
_cell_volume 112.65667269
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Pt Pt2 1 0.62500000 0.62500000 0.62500000 1
Pt Pt3 1 0.12500000 0.62500000 0.62500000 1
Pt Pt4 1 0.62500000 0.12500000 0.62500000 1
Pt Pt5 1 0.62500000 0.62500000 0.12500000 1
|
# generated using pymatgen
data_ErPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66664999
_cell_length_b 7.66664999
_cell_length_c 7.66664999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErPt2
_chemical_formula_sum 'Er8 Pt16'
_cell_volume 450.62668975
_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
Er Er0 1 0.50000000 0.00000000 0.00000000 1.0
Er Er1 1 0.25000000 0.25000000 0.75000000 1.0
Er Er2 1 0.50000000 0.50000000 0.50000000 1.0
Er Er3 1 0.25000000 0.75000000 0.25000000 1.0
Er Er4 1 0.00000000 0.00000000 0.50000000 1.0
Er Er5 1 0.75000000 0.25000000 0.25000000 1.0
Er Er6 1 0.00000000 0.50000000 0.00000000 1.0
Er Er7 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt8 1 0.12500000 0.12500000 0.12500000 1.0
Pt Pt9 1 0.37500000 0.62500000 0.87500000 1.0
Pt Pt10 1 0.37500000 0.37500000 0.12500000 1.0
Pt Pt11 1 0.12500000 0.87500000 0.87500000 1.0
Pt Pt12 1 0.12500000 0.62500000 0.62500000 1.0
Pt Pt13 1 0.37500000 0.12500000 0.37500000 1.0
Pt Pt14 1 0.37500000 0.87500000 0.62500000 1.0
Pt Pt15 1 0.12500000 0.37500000 0.37500000 1.0
Pt Pt16 1 0.62500000 0.12500000 0.62500000 1.0
Pt Pt17 1 0.87500000 0.62500000 0.37500000 1.0
Pt Pt18 1 0.87500000 0.37500000 0.62500000 1.0
Pt Pt19 1 0.62500000 0.87500000 0.37500000 1.0
Pt Pt20 1 0.62500000 0.62500000 0.12500000 1.0
Pt Pt21 1 0.87500000 0.12500000 0.87500000 1.0
Pt Pt22 1 0.87500000 0.87500000 0.12500000 1.0
Pt Pt23 1 0.62500000 0.37500000 0.87500000 1.0
|
[
[
0,
0,
0
],
[
4.694845130677053,
3.3197568285223875,
8.131710300000002
],
[
4.694845130677052,
1.6598784142611942,
5.421140200000002
],
[
2.3474225653385266,
1.6598784142611942,
6.776425250000001
],
[
2.3474225653385266,
1.6598784142611942,
4.065855150000002
],
[
3.129896753784702,
3.873049633276118,
5.421140200000001
]
] |
[
[
4.694845130677052,
0,
2.7105701000000004
],
[
1.564948376892351,
4.426342438029849,
2.7105701000000004
],
[
0,
0,
5.4211402
]
] |
[
68,
68,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.104619
| 0
| 0.03703
| 227
| 227
|
[
"Er",
"Pt"
] |
mp-1218730
|
mp-1218730
|
Sr2Si3Ni
|
# generated using pymatgen
data_Sr2Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08262528
_cell_length_b 4.08262528
_cell_length_c 9.33010800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998835
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Si3Ni
_chemical_formula_sum 'Sr2 Si3 Ni1'
_cell_volume 134.67791823
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.33333300 0.66666700 0.23912300 1
Sr Sr1 1 0.33333300 0.66666700 0.76087700 1
Si Si2 1 0.66666700 0.33333300 0.50000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
Si Si4 1 0.00000000 0.00000000 0.50000000 1
Ni Ni5 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_Sr2Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08262528
_cell_length_b 4.08262528
_cell_length_c 9.33010800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Si3Ni
_chemical_formula_sum 'Sr2 Si3 Ni1'
_cell_volume 134.67790235
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.33333333 0.66666667 0.23912300 1.0
Sr Sr1 1 0.33333333 0.66666667 0.76087700 1.0
Si Si2 1 0.66666667 0.33333333 0.50000000 1.0
Si Si3 1 0.00000000 0.00000000 0.00000000 1.0
Si Si4 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
2.0413129994540964,
1.1785523330272043,
7.099064584716
],
[
2.0413129994540964,
1.1785523330272043,
2.2310434152840006
],
[
-2.25102381139049e-16,
2.357104666054409,
4.6650540000000005
],
[
0,
0,
0
],
[
0,
0,
4.665054
],
[
-2.25102381139049e-16,
2.357104666054409,
9.330108
]
] |
[
[
4.082625998908193,
0,
1.1565138200681651e-15
],
[
-2.0413129994540973,
3.535656999081613,
2.4998869906350337e-16
],
[
0,
0,
9.330108
]
] |
[
38,
38,
14,
14,
14,
28
] |
[
1,
1,
1
] | -0.384436
| 0
| 0.056938
| 187
| 187
|
[
"Ni",
"Si",
"Sr"
] |
mp-1078990
|
mp-1078990
|
CsTmS2
|
# generated using pymatgen
data_CsTmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04941589
_cell_length_b 4.04941589
_cell_length_c 16.05115900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999821
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTmS2
_chemical_formula_sum 'Cs2 Tm2 S4'
_cell_volume 227.94066022
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.33333300 0.66666700 0.25000000 1
Cs Cs1 1 0.66666700 0.33333300 0.75000000 1
Tm Tm2 1 0.00000000 0.00000000 0.50000000 1
Tm Tm3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.33333300 0.66666700 0.91021400 1
S S5 1 0.66666700 0.33333300 0.08978600 1
S S6 1 0.66666700 0.33333300 0.41021400 1
S S7 1 0.33333300 0.66666700 0.58978600 1
|
# generated using pymatgen
data_CsTmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04941589
_cell_length_b 4.04941589
_cell_length_c 16.05115900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTmS2
_chemical_formula_sum 'Cs2 Tm2 S4'
_cell_volume 227.94065606
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.33333333 0.66666667 0.25000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.75000000 1.0
Tm Tm2 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.33333333 0.66666667 0.91021400 1.0
S S5 1 0.66666667 0.33333333 0.08978600 1.0
S S6 1 0.66666667 0.33333333 0.41021400 1.0
S S7 1 0.33333333 0.66666667 0.58978600 1.0
|
[
[
2.024707999780175,
1.1689656665336738,
12.038369249999999
],
[
-1.4437221791690294e-16,
2.3379313330673472,
4.0127897500000005
],
[
0,
0,
8.0255795
],
[
0,
0,
0
],
[
2.024707999780175,
1.1689656665336738,
1.4411693619739994
],
[
-1.4437221791690294e-16,
2.3379313330673472,
14.609989638025999
],
[
-1.4437221791690294e-16,
2.3379313330673472,
9.466748861973999
],
[
2.024707999780175,
1.1689656665336738,
6.584410138025998
]
] |
[
[
4.04941599956035,
0,
1.1471061929133618e-15
],
[
-2.024707999780176,
3.5068969996010217,
2.479552104052465e-16
],
[
0,
0,
16.051159
]
] |
[
55,
55,
69,
69,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.064204
| 2.2814
| 0
| 194
| 194
|
[
"Cs",
"S",
"Tm"
] |
mp-1095666
|
mp-1095666
|
TbOs2
|
# generated using pymatgen
data_TbOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33938024
_cell_length_b 5.33938024
_cell_length_c 8.85238300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000300
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbOs2
_chemical_formula_sum 'Tb4 Os8'
_cell_volume 218.56092208
_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 0.33333300 0.66666700 0.43463600 1
Tb Tb1 1 0.66666700 0.33333300 0.56536400 1
Tb Tb2 1 0.66666700 0.33333300 0.93463600 1
Tb Tb3 1 0.33333300 0.66666700 0.06536400 1
Os Os4 1 0.00000000 0.00000000 0.50000000 1
Os Os5 1 0.00000000 0.00000000 0.00000000 1
Os Os6 1 0.82744800 0.17255200 0.25000000 1
Os Os7 1 0.82744800 0.65489700 0.25000000 1
Os Os8 1 0.34510300 0.17255200 0.25000000 1
Os Os9 1 0.17255200 0.82744800 0.75000000 1
Os Os10 1 0.17255200 0.34510300 0.75000000 1
Os Os11 1 0.65489700 0.82744800 0.75000000 1
|
# generated using pymatgen
data_TbOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33938024
_cell_length_b 5.33938024
_cell_length_c 8.85238300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbOs2
_chemical_formula_sum 'Tb4 Os8'
_cell_volume 218.56092852
_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 0.33333333 0.66666667 0.43463600 1.0
Tb Tb1 1 0.66666667 0.33333333 0.56536400 1.0
Tb Tb2 1 0.66666667 0.33333333 0.93463600 1.0
Tb Tb3 1 0.33333333 0.66666667 0.06536400 1.0
Os Os4 1 0.00000000 0.00000000 0.50000000 1.0
Os Os5 1 0.00000000 0.00000000 0.00000000 1.0
Os Os6 1 0.82744800 0.17255200 0.25000000 1.0
Os Os7 1 0.82744800 0.65489600 0.25000000 1.0
Os Os8 1 0.34510400 0.17255200 0.25000000 1.0
Os Os9 1 0.17255200 0.82744800 0.75000000 1.0
Os Os10 1 0.17255200 0.34510400 0.75000000 1.0
Os Os11 1 0.65489600 0.82744800 0.75000000 1.0
|
[
[
2.6696899989429426,
1.541346332732325,
5.004818662412001
],
[
-2.716116220042081e-16,
3.08269266546465,
3.847564337588001
],
[
-2.716116220042081e-16,
3.08269266546465,
0.5786271624120005
],
[
2.6696899989429426,
1.541346332732325,
8.273755837588
],
[
0,
0,
4.4261915
],
[
0,
0,
0
],
[
-4.062349812412993e-16,
1.5957743544337695,
6.63928725
],
[
-1.287711622540134,
3.826156445019089,
6.639287250000001
],
[
1.2877116225401333,
3.826156445019089,
6.639287250000001
],
[
2.669689998942942,
3.028264643763206,
2.2130957500000012
],
[
3.957401621483076,
0.7978825531778861,
2.2130957500000012
],
[
1.3819783764028086,
0.7978825531778868,
2.2130957500000004
]
] |
[
[
5.339379997885885,
0,
1.5125232533673034e-15
],
[
-2.669689998942943,
4.6240389981969745,
3.269427460173313e-16
],
[
0,
0,
8.852383
]
] |
[
65,
65,
65,
65,
76,
76,
76,
76,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.284104
| 0
| 0
| 194
| 194
|
[
"Os",
"Tb"
] |
mp-1077996
|
mp-1077996
|
Cr(RhSe2)2
|
# generated using pymatgen
data_Cr(RhSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62887238
_cell_length_b 6.62887238
_cell_length_c 6.57067016
_cell_angle_alpha 61.69754606
_cell_angle_beta 61.69754606
_cell_angle_gamma 32.59425835
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr(RhSe2)2
_chemical_formula_sum 'Cr1 Rh2 Se4'
_cell_volume 135.23305623
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rh Rh1 1 0.26016300 0.26016300 0.72452900 1
Rh Rh2 1 0.73983700 0.73983700 0.27547100 1
Se Se3 1 0.36730700 0.36730700 0.97157300 1
Se Se4 1 0.63269300 0.63269300 0.02842700 1
Se Se5 1 0.12794900 0.12794900 0.54275600 1
Se Se6 1 0.87205100 0.87205100 0.45724300 1
|
# generated using pymatgen
data_Cr(RhSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.72504001
_cell_length_b 3.72037000
_cell_length_c 6.57067016
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.60212526
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr(RhSe2)2
_chemical_formula_sum 'Cr2 Rh4 Se8'
_cell_volume 270.46611262
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Rh Rh2 1 0.26016300 0.00000000 0.27547100 1.0
Rh Rh3 1 0.23983700 0.50000000 0.72452900 1.0
Rh Rh4 1 0.76016300 0.50000000 0.27547100 1.0
Rh Rh5 1 0.73983700 0.00000000 0.72452900 1.0
Se Se6 1 0.36730700 0.00000000 0.02842700 1.0
Se Se7 1 0.13269300 0.50000000 0.97157300 1.0
Se Se8 1 0.12794900 0.00000000 0.45724400 1.0
Se Se9 1 0.37205100 0.50000000 0.54275600 1.0
Se Se10 1 0.86730700 0.50000000 0.02842700 1.0
Se Se11 1 0.63269300 0.00000000 0.97157300 1.0
Se Se12 1 0.62794900 0.50000000 0.45724400 1.0
Se Se13 1 0.87205100 0.00000000 0.54275600 1.0
|
[
[
0,
0,
0
],
[
1.9819593272920397,
4.139266054842909,
0.15016081308948037
],
[
0.6781084523721915,
1.5737779431791292,
2.319381454424908
],
[
1.3743491576721532,
5.550639296290264,
-1.928090466637717
],
[
1.2857186219920778,
0.16240470173177254,
4.397632734152107
],
[
2.6196417082344117,
3.1007889081904487,
2.3312701666113975
],
[
0.04042698224516987,
2.6122493767875903,
0.13827521622801872
]
] |
[
[
3.570883130369342,
0,
-1.0440050852856018
],
[
-0.9108153507051108,
5.713043998022036,
-3.115325027200008
],
[
0,
0,
6.628872379999999
]
] |
[
24,
45,
45,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.658118
| 0
| 0.043193
| 12
| 12
|
[
"Cr",
"Rh",
"Se"
] |
mp-567492
|
mp-567492
|
Ce2WC2
|
# generated using pymatgen
data_Ce2WC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67729800
_cell_length_b 5.67729800
_cell_length_c 10.41354600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2WC2
_chemical_formula_sum 'Ce8 W4 C8'
_cell_volume 335.64642162
_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 0.18421100 0.18421100 0.34450500 1
Ce Ce1 1 0.31578900 0.68421100 0.84450500 1
Ce Ce2 1 0.68421100 0.31578900 0.84450500 1
Ce Ce3 1 0.68421100 0.31578900 0.15549500 1
Ce Ce4 1 0.31578900 0.68421100 0.15549500 1
Ce Ce5 1 0.18421100 0.18421100 0.65549500 1
Ce Ce6 1 0.81578900 0.81578900 0.34450500 1
Ce Ce7 1 0.81578900 0.81578900 0.65549500 1
W W8 1 0.32053500 0.67946500 0.50000000 1
W W9 1 0.82053500 0.82053500 0.00000000 1
W W10 1 0.17946500 0.17946500 0.00000000 1
W W11 1 0.67946500 0.32053500 0.50000000 1
C C12 1 0.00000000 0.00000000 0.14527200 1
C C13 1 0.50000000 0.50000000 0.64527200 1
C C14 1 0.50000000 0.00000000 0.50000000 1
C C15 1 0.50000000 0.50000000 0.35472800 1
C C16 1 0.00000000 0.00000000 0.85472800 1
C C17 1 0.50000000 0.00000000 0.00000000 1
C C18 1 0.00000000 0.50000000 0.00000000 1
C C19 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ce2WC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67729800
_cell_length_b 5.67729800
_cell_length_c 10.41354600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2WC2
_chemical_formula_sum 'Ce8 W4 C8'
_cell_volume 335.64642162
_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 0.18421100 0.18421100 0.34450500 1.0
Ce Ce1 1 0.31578900 0.68421100 0.84450500 1.0
Ce Ce2 1 0.68421100 0.31578900 0.84450500 1.0
Ce Ce3 1 0.68421100 0.31578900 0.15549500 1.0
Ce Ce4 1 0.31578900 0.68421100 0.15549500 1.0
Ce Ce5 1 0.18421100 0.18421100 0.65549500 1.0
Ce Ce6 1 0.81578900 0.81578900 0.34450500 1.0
Ce Ce7 1 0.81578900 0.81578900 0.65549500 1.0
W W8 1 0.32053500 0.67946500 0.50000000 1.0
W W9 1 0.82053500 0.82053500 0.00000000 1.0
W W10 1 0.17946500 0.17946500 0.00000000 1.0
W W11 1 0.67946500 0.32053500 0.50000000 1.0
C C12 1 0.00000000 0.00000000 0.14527200 1.0
C C13 1 0.50000000 0.50000000 0.64527200 1.0
C C14 1 0.50000000 0.00000000 0.50000000 1.0
C C15 1 0.50000000 0.50000000 0.35472800 1.0
C C16 1 0.00000000 0.00000000 0.85472800 1.0
C C17 1 0.50000000 0.00000000 0.00000000 1.0
C C18 1 0.00000000 0.50000000 0.00000000 1.0
C C19 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
1.0458207418780001,
1.0458207418780001,
3.58751866473
],
[
1.7928282581219999,
3.8844697418780005,
8.79429166473
],
[
3.8844697418780005,
1.792828258122,
8.79429166473
],
[
3.8844697418780005,
1.792828258122,
1.6192543352700004
],
[
1.7928282581219999,
3.8844697418780005,
1.6192543352700004
],
[
1.0458207418780001,
1.0458207418780001,
6.826027335270001
],
[
4.6314772581220005,
4.6314772581220005,
3.5875186647300006
],
[
4.6314772581220005,
4.6314772581220005,
6.826027335270001
],
[
1.81977271443,
3.8575252855700004,
5.206773
],
[
4.65842171443,
4.65842171443,
5.704921241655226e-16
],
[
1.0188762855700002,
1.0188762855700002,
1.2477635818504454e-16
],
[
3.8575252855700004,
1.8197727144300002,
5.206773
],
[
0,
0,
1.5127966545120002
],
[
2.838649,
2.838649,
6.719569654512
],
[
2.838649,
0,
5.206773
],
[
2.838649,
2.838649,
3.693976345488
],
[
0,
0,
8.900749345488
],
[
2.838649,
0,
1.7381712058764177e-16
],
[
-1.7381712058764177e-16,
2.838649,
1.7381712058764177e-16
],
[
-1.7381712058764177e-16,
2.838649,
5.206773
]
] |
[
[
5.677298,
0,
3.4763424117528355e-16
],
[
-3.4763424117528355e-16,
5.677298,
3.4763424117528355e-16
],
[
0,
0,
10.413546
]
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
74,
74,
74,
74,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.275135
| 0
| 0
| 136
| 136
|
[
"C",
"Ce",
"W"
] |
mp-1227098
|
mp-1227098
|
Ce2Co3Ge4Ru
|
# generated using pymatgen
data_Ce2Co3Ge4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12110100
_cell_length_b 4.12110100
_cell_length_c 10.04366100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Co3Ge4Ru
_chemical_formula_sum 'Ce2 Co3 Ge4 Ru1'
_cell_volume 170.57624996
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99604800 1
Ce Ce1 1 0.50000000 0.50000000 0.50395200 1
Co Co2 1 0.50000000 0.00000000 0.75000000 1
Co Co3 1 0.50000000 0.00000000 0.25000000 1
Co Co4 1 0.00000000 0.50000000 0.75000000 1
Ge Ge5 1 0.50000000 0.50000000 0.12510900 1
Ge Ge6 1 0.00000000 0.00000000 0.63611800 1
Ge Ge7 1 0.00000000 0.00000000 0.37489100 1
Ge Ge8 1 0.50000000 0.50000000 0.86388200 1
Ru Ru9 1 0.00000000 0.50000000 0.25000000 1
|
# generated using pymatgen
data_Ce2Co3Ge4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12110100
_cell_length_b 4.12110100
_cell_length_c 10.04366100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Co3Ge4Ru
_chemical_formula_sum 'Ce2 Co3 Ge4 Ru1'
_cell_volume 170.57624996
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74604800 1.0
Ce Ce1 1 0.00000000 0.50000000 0.25395200 1.0
Co Co2 1 0.00000000 0.00000000 0.50000000 1.0
Co Co3 1 0.00000000 0.00000000 0.00000000 1.0
Co Co4 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge5 1 0.00000000 0.50000000 0.87510900 1.0
Ge Ge6 1 0.50000000 0.00000000 0.38611800 1.0
Ge Ge7 1 0.50000000 0.00000000 0.12489100 1.0
Ge Ge8 1 0.00000000 0.50000000 0.61388200 1.0
Ru Ru9 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
10.003968451728001
],
[
2.0605505,
2.0605505,
5.061523048272
],
[
2.0605505,
0,
7.53274575
],
[
2.0605505,
0,
2.51091525
],
[
-1.2617232871532393e-16,
2.0605505,
7.53274575
],
[
2.0605505,
2.0605505,
1.2565523840490003
],
[
0,
0,
6.388953547998
],
[
0,
0,
3.765278115951
],
[
2.0605505,
2.0605505,
8.676537952002
],
[
-1.2617232871532393e-16,
2.0605505,
2.51091525
]
] |
[
[
4.121101,
0,
2.5234465743064786e-16
],
[
-2.5234465743064786e-16,
4.121101,
2.5234465743064786e-16
],
[
0,
0,
10.043661
]
] |
[
58,
58,
27,
27,
27,
32,
32,
32,
32,
44
] |
[
1,
1,
1
] | -0.594756
| 0
| 0.003388
| 115
| 115
|
[
"Ce",
"Co",
"Ge",
"Ru"
] |
mp-999542
|
mp-999542
|
MnFe3
|
# generated using pymatgen
data_MnFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82769500
_cell_length_b 2.82769500
_cell_length_c 5.69385200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFe3
_chemical_formula_sum 'Mn1 Fe3'
_cell_volume 45.52723783
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.00000000 0.00000000 0.74726700 1
Fe Fe2 1 0.50000000 0.50000000 0.00000000 1
Fe Fe3 1 0.00000000 0.00000000 0.25273300 1
|
# generated using pymatgen
data_MnFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82769500
_cell_length_b 2.82769500
_cell_length_c 5.69385200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFe3
_chemical_formula_sum 'Mn1 Fe3'
_cell_volume 45.52723783
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.74726700 1.0
Fe Fe2 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.25273300 1.0
|
[
[
1.4138475,
1.4138475,
2.846926
],
[
0,
0,
4.2548277024839996
],
[
1.4138475,
1.4138475,
1.7314638153574874e-16
],
[
0,
0,
1.439024297516
]
] |
[
[
2.827695,
0,
1.7314638153574874e-16
],
[
-1.7314638153574874e-16,
2.827695,
1.7314638153574874e-16
],
[
0,
0,
5.693852
]
] |
[
25,
26,
26,
26
] |
[
1,
1,
1
] | 0.051211
| 0
| 0.051211
| 123
| 123
|
[
"Mn",
"Fe"
] |
mp-1214836
|
mp-1214836
|
Al3BC3
|
# generated using pymatgen
data_Al3BC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42745466
_cell_length_b 3.42745466
_cell_length_c 15.88766400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001280
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3BC3
_chemical_formula_sum 'Al6 B2 C6'
_cell_volume 161.63449845
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.75000000 1
Al Al1 1 0.00000000 0.00000000 0.25000000 1
Al Al2 1 0.66666700 0.33333300 0.87787900 1
Al Al3 1 0.33333300 0.66666700 0.12212100 1
Al Al4 1 0.33333300 0.66666700 0.37787900 1
Al Al5 1 0.66666700 0.33333300 0.62212100 1
B B6 1 0.00000000 0.00000000 0.00000000 1
B B7 1 0.00000000 0.00000000 0.50000000 1
C C8 1 0.66666700 0.33333300 0.75000000 1
C C9 1 0.33333300 0.66666700 0.25000000 1
C C10 1 0.00000000 0.00000000 0.90924000 1
C C11 1 0.00000000 0.00000000 0.09076000 1
C C12 1 0.00000000 0.00000000 0.40924000 1
C C13 1 0.00000000 0.00000000 0.59076000 1
|
# generated using pymatgen
data_Al3BC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42745466
_cell_length_b 3.42745466
_cell_length_c 15.88766400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3BC3
_chemical_formula_sum 'Al6 B2 C6'
_cell_volume 161.63451900
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.75000000 1.0
Al Al1 1 0.00000000 0.00000000 0.25000000 1.0
Al Al2 1 0.66666667 0.33333333 0.87787900 1.0
Al Al3 1 0.33333333 0.66666667 0.12212100 1.0
Al Al4 1 0.33333333 0.66666667 0.37787900 1.0
Al Al5 1 0.66666667 0.33333333 0.62212100 1.0
B B6 1 0.00000000 0.00000000 0.00000000 1.0
B B7 1 0.00000000 0.00000000 0.50000000 1.0
C C8 1 0.66666667 0.33333333 0.75000000 1.0
C C9 1 0.33333333 0.66666667 0.25000000 1.0
C C10 1 0.00000000 0.00000000 0.90924000 1.0
C C11 1 0.00000000 0.00000000 0.09076000 1.0
C C12 1 0.00000000 0.00000000 0.40924000 1.0
C C13 1 0.00000000 0.00000000 0.59076000 1.0
|
[
[
0,
0,
3.9719160000000016
],
[
0,
0,
11.915747999999999
],
[
-2.0085614641447067e-16,
1.9788419982030119,
1.9402174153440008
],
[
1.713726998441851,
0.9894209991015057,
13.947446584656001
],
[
1.713726998441851,
0.9894209991015057,
9.884049415344
],
[
-2.0085614641447067e-16,
1.9788419982030119,
6.003614584656
],
[
0,
0,
0
],
[
0,
0,
7.943832
],
[
-2.0085614641447067e-16,
1.9788419982030119,
3.971916000000002
],
[
1.713726998441851,
0.9894209991015057,
11.915748
],
[
0,
0,
1.4419643846399992
],
[
0,
0,
14.44569961536
],
[
0,
0,
9.38579638464
],
[
0,
0,
6.50186761536
]
] |
[
[
3.427453996883703,
0,
9.709186969621829e-16
],
[
-1.7137269984418517,
2.9682629973045174,
2.09871068929584e-16
],
[
0,
0,
15.887664
]
] |
[
13,
13,
13,
13,
13,
13,
5,
5,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.090013
| 1.7548
| 0.003009
| 194
| 194
|
[
"Al",
"B",
"C"
] |
mp-1523049
|
mp-1523049
|
BaSrSmSbO6
|
# generated using pymatgen
data_BaSrSmSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05826190
_cell_length_b 6.05826190
_cell_length_c 6.05826190
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrSmSbO6
_chemical_formula_sum 'Ba1 Sr1 Sm1 Sb1 O6'
_cell_volume 157.22772621
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Sm Sm2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76578746 0.23421254 0.23421254 1
O O5 1 0.23421254 0.76578746 0.76578746 1
O O6 1 0.76578746 0.23421254 0.76578746 1
O O7 1 0.23421254 0.76578746 0.23421254 1
O O8 1 0.76578746 0.76578746 0.23421254 1
O O9 1 0.23421254 0.23421254 0.76578746 1
|
# generated using pymatgen
data_BaSrSmSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56767614
_cell_length_b 8.56767614
_cell_length_c 8.56767614
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrSmSbO6
_chemical_formula_sum 'Ba4 Sr4 Sm4 Sb4 O24'
_cell_volume 628.91090558
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba3 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
Sm Sm8 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm9 1 0.00000000 0.50000000 0.00000000 1.0
Sm Sm10 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm11 1 0.50000000 0.50000000 0.50000000 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
O O16 1 0.00000000 0.00000000 0.23421254 1.0
O O17 1 0.00000000 0.00000000 0.76578746 1.0
O O18 1 0.00000000 0.73421254 0.50000000 1.0
O O19 1 0.00000000 0.26578746 0.50000000 1.0
O O20 1 0.76578746 0.00000000 0.00000000 1.0
O O21 1 0.73421254 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.73421254 1.0
O O23 1 0.00000000 0.50000000 0.26578746 1.0
O O24 1 0.00000000 0.23421254 0.00000000 1.0
O O25 1 0.00000000 0.76578746 0.00000000 1.0
O O26 1 0.76578746 0.50000000 0.50000000 1.0
O O27 1 0.73421254 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.73421254 1.0
O O29 1 0.50000000 0.00000000 0.26578746 1.0
O O30 1 0.50000000 0.73421254 0.00000000 1.0
O O31 1 0.50000000 0.26578746 0.00000000 1.0
O O32 1 0.26578746 0.00000000 0.50000000 1.0
O O33 1 0.23421254 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.23421254 1.0
O O35 1 0.50000000 0.50000000 0.76578746 1.0
O O36 1 0.50000000 0.23421254 0.50000000 1.0
O O37 1 0.50000000 0.76578746 0.50000000 1.0
O O38 1 0.26578746 0.50000000 0.00000000 1.0
O O39 1 0.23421254 0.50000000 0.50000000 1.0
|
[
[
5.24660870817938,
3.7099125957860313,
9.08739285
],
[
1.7488695693931264,
1.2366375319286762,
3.02913095
],
[
3.4977391387862533,
2.4732750638573537,
6.058261899999999
],
[
0,
0,
0
],
[
2.568083937345667,
3.788006058065322,
4.448051857584225
],
[
4.427394340226838,
1.158544069649386,
7.668471942415773
],
[
4.427394340226838,
1.158544069649386,
4.448051857584225
],
[
2.568083937345667,
3.788006058065322,
7.668471942415773
],
[
5.357049541667425,
3.788006058065322,
6.0582619
],
[
1.6384287359050815,
1.1585440696493865,
6.0582619
]
] |
[
[
5.24660870817938,
0,
3.0291309500000008
],
[
1.7488695693931269,
4.946550127714709,
3.0291309500000008
],
[
0,
0,
6.0582619
]
] |
[
56,
38,
62,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.012345
| 3.5021
| 0.037507
| 216
| 216
|
[
"Ba",
"O",
"Sb",
"Sm",
"Sr"
] |
mp-11668
|
mp-11668
|
Sm2(Zn2Ge)3
|
# generated using pymatgen
data_Sm2(Zn2Ge)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64938275
_cell_length_b 7.64938275
_cell_length_c 4.07600900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000648
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2(Zn2Ge)3
_chemical_formula_sum 'Sm2 Zn6 Ge3'
_cell_volume 206.54682419
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.66666700 0.33333300 0.00000000 1
Sm Sm1 1 0.33333300 0.66666700 0.00000000 1
Zn Zn2 1 0.71386900 0.00000000 0.50000000 1
Zn Zn3 1 0.00000000 0.71386900 0.50000000 1
Zn Zn4 1 0.19049400 0.00000000 0.00000000 1
Zn Zn5 1 0.80950600 0.80950600 0.00000000 1
Zn Zn6 1 0.28613100 0.28613100 0.50000000 1
Zn Zn7 1 0.00000000 0.19049400 0.00000000 1
Ge Ge8 1 0.38576100 0.00000000 0.50000000 1
Ge Ge9 1 0.61423900 0.61423900 0.50000000 1
Ge Ge10 1 0.00000000 0.38576100 0.50000000 1
|
# generated using pymatgen
data_Sm2(Zn2Ge)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64938275
_cell_length_b 7.64938275
_cell_length_c 4.07600900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2(Zn2Ge)3
_chemical_formula_sum 'Sm2 Zn6 Ge3'
_cell_volume 206.54683773
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.66666667 0.33333333 0.00000000 1.0
Sm Sm1 1 0.33333333 0.66666667 0.00000000 1.0
Zn Zn2 1 0.71386900 0.00000000 0.50000000 1.0
Zn Zn3 1 0.00000000 0.71386900 0.50000000 1.0
Zn Zn4 1 0.19049400 0.00000000 0.00000000 1.0
Zn Zn5 1 0.80950600 0.80950600 0.00000000 1.0
Zn Zn6 1 0.28613100 0.28613100 0.50000000 1.0
Zn Zn7 1 0.00000000 0.19049400 0.00000000 1.0
Ge Ge8 1 0.38576100 0.00000000 0.50000000 1.0
Ge Ge9 1 0.61423900 0.61423900 0.50000000 1.0
Ge Ge10 1 0.00000000 0.38576100 0.50000000 1.0
|
[
[
8.45419352668248e-16,
2.208186450736009,
3.8246916247400122
],
[
4.076009000000002,
4.416372901472016,
4.994800219222896e-7
],
[
2.038004500000001,
1.895491792006634,
1.0943629821952041
],
[
2.0380045000000027,
6.624559352208022,
1.6359665885797825
],
[
2.0531161155031876e-15,
5.362620542968508,
3.0961112227088616
],
[
4.831419425015554e-16,
1.2619388092395147,
-0.728580616067328
],
[
2.0380045000000018,
4.729067560201389,
-2.730328072334919
],
[
4.076009000000003,
6.624559352208023,
-2.3675291082014676
],
[
2.0380045000000018,
4.069062711940904,
2.349275065688789
],
[
2.038004500000001,
2.5554966402671195,
-1.4754164804915049
],
[
2.0380045000000027,
6.624559352208023,
-0.8738570867572176
]
] |
[
[
4.076009,
0,
2.495835687572902e-16
],
[
2.5362580580047427e-15,
6.624559352208023,
-3.8246906257799678
],
[
0,
0,
7.64938275
]
] |
[
62,
62,
30,
30,
30,
30,
30,
30,
32,
32,
32
] |
[
1,
1,
1
] | -0.409008
| 0
| 0
| 189
| 189
|
[
"Ge",
"Sm",
"Zn"
] |
mp-29683
|
mp-29683
|
Sr2Ru3O10
|
# generated using pymatgen
data_Sr2Ru3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35184060
_cell_length_b 6.35184060
_cell_length_c 6.66170619
_cell_angle_alpha 78.65280570
_cell_angle_beta 78.65280570
_cell_angle_gamma 52.24742586
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ru3O10
_chemical_formula_sum 'Sr2 Ru3 O10'
_cell_volume 207.34279230
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67764400 0.67764400 0.83678400 1
Sr Sr1 1 0.32235600 0.32235600 0.16321600 1
Ru Ru2 1 0.22799000 0.77201000 0.50000000 1
Ru Ru3 1 0.77201000 0.22799000 0.50000000 1
Ru Ru4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.86539800 0.86539800 0.55380200 1
O O6 1 0.13460200 0.13460200 0.44619800 1
O O7 1 0.38939100 0.38939100 0.53106600 1
O O8 1 0.61060900 0.61060900 0.46893400 1
O O9 1 0.16984400 0.16984400 0.93981000 1
O O10 1 0.75533600 0.24518500 0.20442600 1
O O11 1 0.75481500 0.24466400 0.79557400 1
O O12 1 0.24466400 0.75481500 0.79557400 1
O O13 1 0.24518500 0.75533600 0.20442600 1
O O14 1 0.83015600 0.83015600 0.06019000 1
|
# generated using pymatgen
data_Sr2Ru3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.40594201
_cell_length_b 5.59356800
_cell_length_c 6.66170619
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.65852349
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ru3O10
_chemical_formula_sum 'Sr4 Ru6 O20'
_cell_volume 414.68558485
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67764400 0.00000000 0.16321600 1.0
Sr Sr1 1 0.82235600 0.50000000 0.83678400 1.0
Sr Sr2 1 0.17764400 0.50000000 0.16321600 1.0
Sr Sr3 1 0.32235600 0.00000000 0.83678400 1.0
Ru Ru4 1 0.00000000 0.77201000 0.50000000 1.0
Ru Ru5 1 0.00000000 0.22799000 0.50000000 1.0
Ru Ru6 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru7 1 0.50000000 0.27201000 0.50000000 1.0
Ru Ru8 1 0.50000000 0.72799000 0.50000000 1.0
Ru Ru9 1 0.50000000 0.50000000 0.00000000 1.0
O O10 1 0.86539800 0.00000000 0.44619800 1.0
O O11 1 0.63460200 0.50000000 0.55380200 1.0
O O12 1 0.88939100 0.50000000 0.46893400 1.0
O O13 1 0.61060900 0.00000000 0.53106600 1.0
O O14 1 0.66984400 0.50000000 0.06019000 1.0
O O15 1 0.50026050 0.74492450 0.79557400 1.0
O O16 1 0.99973950 0.24492450 0.20442600 1.0
O O17 1 0.99973950 0.75507550 0.20442600 1.0
O O18 1 0.50026050 0.25507550 0.79557400 1.0
O O19 1 0.83015600 0.00000000 0.93981000 1.0
O O20 1 0.36539800 0.50000000 0.44619800 1.0
O O21 1 0.13460200 0.00000000 0.55380200 1.0
O O22 1 0.38939100 0.00000000 0.46893400 1.0
O O23 1 0.11060900 0.50000000 0.53106600 1.0
O O24 1 0.16984400 0.00000000 0.06019000 1.0
O O25 1 0.00026050 0.24492450 0.79557400 1.0
O O26 1 0.49973950 0.74492450 0.20442600 1.0
O O27 1 0.49973950 0.25507550 0.20442600 1.0
O O28 1 0.00026050 0.75507550 0.79557400 1.0
O O29 1 0.33015600 0.50000000 0.93981000 1.0
|
[
[
-1.1465319270105575e-15,
3.5874041000779346,
4.768681095766885
],
[
2.7967840012971865,
1.9769472693365246,
0.6432762812343265
],
[
4.318290433682884,
0,
3.330853095000001
],
[
1.2752775689114917,
0,
3.330853095
],
[
0,
0,
0
],
[
-1.1082382723604148e-15,
1.4979456460518494,
3.3528288319798545
],
[
2.7967840012971856,
4.06640572336261,
2.059128545021357
],
[
2.7967840012971865,
1.2309346812391284,
3.2613387265845737
],
[
-2.0896562357931105e-15,
4.333416688175333,
2.150618650416637
],
[
2.796784001297186,
3.6742079814408015,
5.435513956215044
],
[
-1.4267821550457633,
5.5614523423509965,
0.11272825572972271
],
[
1.370001846251426,
0.002899027063464899,
5.299229121271488
],
[
4.223566156342949,
0.0028990270634642813,
5.299229121271488
],
[
1.4267821550457602,
5.561452342350995,
0.11272825572972356
],
[
-1.2317780387265644e-15,
1.8901433879736582,
-0.02355657921383242
]
] |
[
[
5.593568002594375,
0,
3.4250725750951274e-16
],
[
-2.796784001297189,
5.564351369414461,
-1.2497488129987895
],
[
0,
0,
6.66170619
]
] |
[
38,
38,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.911377
| 0
| 0.039519
| 12
| 12
|
[
"O",
"Ru",
"Sr"
] |
mp-1103002
|
mp-1103002
|
EuIn4Ni
|
# generated using pymatgen
data_EuIn4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81776087
_cell_length_b 8.81776087
_cell_length_c 7.25953600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.16887393
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuIn4Ni
_chemical_formula_sum 'Eu2 In8 Ni2'
_cell_volume 280.78301450
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87807000 0.12193000 0.25000000 1
Eu Eu1 1 0.12193000 0.87807000 0.75000000 1
In In2 1 0.30969200 0.69030800 0.95132900 1
In In3 1 0.69030800 0.30969200 0.45132900 1
In In4 1 0.07279200 0.92720800 0.25000000 1
In In5 1 0.30969200 0.69030800 0.54867100 1
In In6 1 0.92720800 0.07279200 0.75000000 1
In In7 1 0.50000000 0.50000000 0.50000000 1
In In8 1 0.50000000 0.50000000 0.00000000 1
In In9 1 0.69030800 0.30969200 0.04867100 1
Ni Ni10 1 0.22309700 0.77690300 0.25000000 1
Ni Ni11 1 0.77690300 0.22309700 0.75000000 1
|
# generated using pymatgen
data_EuIn4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53930000
_cell_length_b 17.04131399
_cell_length_c 7.25953600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuIn4Ni
_chemical_formula_sum 'Eu4 In16 Ni4'
_cell_volume 561.56602854
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.62193000 0.25000000 1.0
Eu Eu1 1 0.00000000 0.87807000 0.75000000 1.0
Eu Eu2 1 0.00000000 0.12193000 0.25000000 1.0
Eu Eu3 1 0.50000000 0.37807000 0.75000000 1.0
In In4 1 0.00000000 0.69030800 0.95132900 1.0
In In5 1 0.50000000 0.80969200 0.45132900 1.0
In In6 1 0.00000000 0.92720800 0.25000000 1.0
In In7 1 0.00000000 0.69030800 0.54867100 1.0
In In8 1 0.50000000 0.57279200 0.75000000 1.0
In In9 1 0.50000000 0.00000000 0.50000000 1.0
In In10 1 0.50000000 0.00000000 0.00000000 1.0
In In11 1 0.50000000 0.80969200 0.04867100 1.0
In In12 1 0.50000000 0.19030800 0.95132900 1.0
In In13 1 0.00000000 0.30969200 0.45132900 1.0
In In14 1 0.50000000 0.42720800 0.25000000 1.0
In In15 1 0.50000000 0.19030800 0.54867100 1.0
In In16 1 0.00000000 0.07279200 0.75000000 1.0
In In17 1 0.00000000 0.50000000 0.50000000 1.0
In In18 1 0.00000000 0.50000000 0.00000000 1.0
In In19 1 0.00000000 0.30969200 0.04867100 1.0
Ni Ni20 1 0.00000000 0.77690300 0.25000000 1.0
Ni Ni21 1 0.50000000 0.72309700 0.75000000 1.0
Ni Ni22 1 0.50000000 0.27690300 0.25000000 1.0
Ni Ni23 1 0.00000000 0.22309700 0.75000000 1.0
|
[
[
3.8515256203606616,
1.814884,
5.641529651620445
],
[
0.5348281103904884,
5.444652,
2.0078368390916226
],
[
1.3584186595837862,
6.906207123343999,
5.099737606593643
],
[
3.0279350711673643,
3.276439123344,
2.549628884118426
],
[
0.31929146076883846,
1.814884,
1.1986751348409532
],
[
1.3584186595837857,
3.983096876656,
5.099737606593642
],
[
4.067062269982312,
5.444652,
6.450691355871115
],
[
2.1931768653755745,
3.629768,
8.233563680356035
],
[
2.193176865375574,
2.8163988141165906e-32,
8.233563680356035
],
[
3.027935071167364,
0.35332887665600005,
2.5496288841184254
],
[
0.9785823582693896,
1.814884,
3.6737667127927813
],
[
3.407771372481761,
5.444652,
3.975599777919288
]
] |
[
[
4.386353730751149,
0,
-1.168394379287933
],
[
1.167422426774293e-15,
7.259536,
4.44518376284749e-16
],
[
0,
0,
8.81776087
]
] |
[
63,
63,
49,
49,
49,
49,
49,
49,
49,
49,
28,
28
] |
[
1,
1,
1
] | -0.320733
| 0
| 0
| 63
| 63
|
[
"Eu",
"In",
"Ni"
] |
mp-1066136
|
mp-1066136
|
YPd
|
# generated using pymatgen
data_YPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61692114
_cell_length_b 5.61692114
_cell_length_c 4.62431400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.49996444
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPd
_chemical_formula_sum 'Y2 Pd2'
_cell_volume 90.82258833
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86317600 0.13682400 0.75000000 1
Y Y1 1 0.13682400 0.86317600 0.25000000 1
Pd Pd2 1 0.58545200 0.41454800 0.75000000 1
Pd Pd3 1 0.41454800 0.58545200 0.25000000 1
|
# generated using pymatgen
data_YPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70369600
_cell_length_b 10.60574600
_cell_length_c 4.62431400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPd
_chemical_formula_sum 'Y4 Pd4'
_cell_volume 181.64517678
_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 0.63682400 0.75000000 1.0
Y Y1 1 0.00000000 0.86317600 0.25000000 1.0
Y Y2 1 0.00000000 0.13682400 0.75000000 1.0
Y Y3 1 0.50000000 0.36317600 0.25000000 1.0
Pd Pd4 1 0.50000000 0.91454800 0.75000000 1.0
Pd Pd5 1 0.00000000 0.58545200 0.25000000 1.0
Pd Pd6 1 0.00000000 0.41454800 0.75000000 1.0
Pd Pd7 1 0.50000000 0.08545200 0.25000000 1.0
|
[
[
3.0181970415044055,
3.4682355,
3.0258592614151643
],
[
0.4784213092194395,
1.1560785,
1.3699868690084385
],
[
2.0471022066679763,
3.4682355,
0.2450734840040391
],
[
1.4495161440558684,
1.1560785,
4.150772646419564
]
] |
[
[
3.496618350723844,
0,
-1.2210750095763965
],
[
7.436464082616765e-16,
4.624314,
2.8315756691761465e-16
],
[
0,
0,
5.61692114
]
] |
[
39,
39,
46,
46
] |
[
1,
1,
1
] | -0.910406
| 0
| 0
| 63
| 63
|
[
"Pd",
"Y"
] |
mp-1112527
|
mp-1112527
|
Cs2NaTlCl6
|
# generated using pymatgen
data_Cs2NaTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69356361
_cell_length_b 7.69356361
_cell_length_c 7.69356361
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaTlCl6
_chemical_formula_sum 'Cs2 Na1 Tl1 Cl6'
_cell_volume 322.00873199
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75828700 0.24171300 0.24171300 1
Cl Cl5 1 0.24171300 0.24171300 0.75828700 1
Cl Cl6 1 0.24171300 0.75828700 0.75828700 1
Cl Cl7 1 0.24171300 0.75828700 0.24171300 1
Cl Cl8 1 0.75828700 0.24171300 0.75828700 1
Cl Cl9 1 0.75828700 0.75828700 0.24171300 1
|
# generated using pymatgen
data_Cs2NaTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.88034200
_cell_length_b 10.88034200
_cell_length_c 10.88034200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaTlCl6
_chemical_formula_sum 'Cs8 Na4 Tl4 Cl24'
_cell_volume 1288.03492804
_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
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24171300 0.00000000 1.0
Cl Cl17 1 0.74171300 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75828700 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74171300 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25828700 1.0
Cl Cl21 1 0.75828700 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74171300 0.50000000 1.0
Cl Cl23 1 0.74171300 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25828700 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24171300 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75828700 1.0
Cl Cl27 1 0.75828700 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24171300 0.50000000 1.0
Cl Cl29 1 0.24171300 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75828700 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24171300 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75828700 1.0
Cl Cl33 1 0.25828700 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74171300 0.00000000 1.0
Cl Cl35 1 0.24171300 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25828700 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74171300 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25828700 1.0
Cl Cl39 1 0.25828700 0.50000000 0.00000000 1.0
|
[
[
2.220940510630504,
1.570442095678741,
3.8467818050000004
],
[
6.662821531891513,
4.711326287036228,
11.540345414999999
],
[
4.4418810212610085,
3.1408841913574848,
7.69356361
],
[
0,
0,
0
],
[
3.2946008979225665,
4.7633833016237865,
5.70641614586393
],
[
2.1473207745841245,
1.5183850810911832,
7.69356361
],
[
5.589161144599452,
1.5183850810911816,
9.68071107413607
],
[
3.294600897922567,
4.763383301623787,
9.68071107413607
],
[
5.5891611445994505,
1.5183850810911816,
5.706416145863931
],
[
6.736441267937893,
4.7633833016237865,
7.69356361
]
] |
[
[
6.662821531891513,
0,
3.846781805000001
],
[
2.2209405106305042,
6.281768382714972,
3.8467818050000004
],
[
0,
0,
7.693563609999999
]
] |
[
55,
55,
11,
81,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.83984
| 1.9339
| 0
| 225
| 225
|
[
"Cl",
"Cs",
"Na",
"Tl"
] |
mp-755161
|
mp-755161
|
Tb2WO6
|
# generated using pymatgen
data_Tb2WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42258700
_cell_length_b 5.65900100
_cell_length_c 8.26117312
_cell_angle_alpha 84.60872243
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2WO6
_chemical_formula_sum 'Tb4 W2 O12'
_cell_volume 252.38443238
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46517900 0.01560200 0.36538800 1
Tb Tb1 1 0.96517900 0.98439800 0.63461200 1
Tb Tb2 1 0.02261000 0.51317200 0.36486500 1
Tb Tb3 1 0.52261000 0.48682800 0.63513500 1
W W4 1 0.06436800 0.26003000 0.97771800 1
W W5 1 0.56436800 0.73997000 0.02228200 1
O O6 1 0.15549700 0.21099500 0.19594800 1
O O7 1 0.20848300 0.99964800 0.90068400 1
O O8 1 0.74028000 0.24932100 0.47630000 1
O O9 1 0.24028000 0.75067900 0.52370000 1
O O10 1 0.70848300 0.00035200 0.09931600 1
O O11 1 0.65549700 0.78900500 0.80405200 1
O O12 1 0.32972900 0.70650000 0.18850900 1
O O13 1 0.30211300 0.48686400 0.90544100 1
O O14 1 0.74544600 0.74929400 0.47298400 1
O O15 1 0.80211300 0.51313600 0.09455900 1
O O16 1 0.24544600 0.25070600 0.52701600 1
O O17 1 0.82972900 0.29350000 0.81149100 1
|
# generated using pymatgen
data_Tb2WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65900100
_cell_length_b 5.42258700
_cell_length_c 8.26117312
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.39127757
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2WO6
_chemical_formula_sum 'Tb4 W2 O12'
_cell_volume 252.38443239
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01560200 0.03482100 0.63461200 1.0
Tb Tb1 1 0.98439800 0.53482100 0.36538800 1.0
Tb Tb2 1 0.51317200 0.47739000 0.63513500 1.0
Tb Tb3 1 0.48682800 0.97739000 0.36486500 1.0
W W4 1 0.26003000 0.43563200 0.02228200 1.0
W W5 1 0.73997000 0.93563200 0.97771800 1.0
O O6 1 0.21099500 0.34450300 0.80405200 1.0
O O7 1 0.99964800 0.29151700 0.09931600 1.0
O O8 1 0.24932100 0.75972000 0.52370000 1.0
O O9 1 0.75067900 0.25972000 0.47630000 1.0
O O10 1 0.00035200 0.79151700 0.90068400 1.0
O O11 1 0.78900500 0.84450300 0.19594800 1.0
O O12 1 0.70650000 0.17027100 0.81149100 1.0
O O13 1 0.48686400 0.19788700 0.09455900 1.0
O O14 1 0.74929400 0.75455400 0.52701600 1.0
O O15 1 0.51313600 0.69788700 0.90544100 1.0
O O16 1 0.25070600 0.25455400 0.47298400 1.0
O O17 1 0.29350000 0.67027100 0.18850900 1.0
|
[
[
2.9001134019269994,
5.546066006492803,
2.4951277708903055
],
[
0.18881990192699996,
0.08790115566397001,
5.234343991447189
],
[
5.29998230793,
2.742772965618458,
2.7553658218806785
],
[
2.58868880793,
2.8911941965383154,
4.974105940456817
],
[
5.073545919984,
4.168966680981148,
7.683654606910637
],
[
2.3622524199840007,
1.4650004811756252,
0.04581715542685898
],
[
4.579390989261,
4.445228260777505,
1.1992453208152556
],
[
4.2920697944790005,
0.001983156441079291,
7.440519291536184
],
[
1.4083542956399995,
4.229300835320685,
3.5356597135872683
],
[
4.11964779564,
1.4046663268360884,
4.193812048750227
],
[
1.5807762944789998,
5.631984005715694,
0.28895247080131226
],
[
1.8680974892610007,
1.1887389013792686,
6.53022644152224
],
[
3.6346028110770003,
1.653569362093013,
1.4012511352041352
],
[
3.784352973669,
2.890991373720478,
7.207169743080413
],
[
1.3803412111980002,
1.4124693713556753,
3.7741019864159444
],
[
1.0730594736689993,
2.7429757884362953,
0.5223020192570824
],
[
4.091634711198,
4.221497790801098,
3.9553697759215516
],
[
0.9233093110769995,
3.9803978000637605,
6.32822062713336
]
] |
[
[
5.422587,
0,
3.320376906324024e-16
],
[
-3.449809925818295e-16,
5.6339671621567735,
-0.5317013576625051
],
[
0,
0,
8.26117312
]
] |
[
65,
65,
65,
65,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.231078
| 2.4637
| 0.07456
| 4
| 4
|
[
"O",
"Tb",
"W"
] |
mp-972471
|
mp-972471
|
Sm3Ho
|
# generated using pymatgen
data_Sm3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24318490
_cell_length_b 6.24318490
_cell_length_c 6.24318490
_cell_angle_alpha 131.89875958
_cell_angle_beta 131.89875958
_cell_angle_gamma 70.38897219
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Ho
_chemical_formula_sum 'Sm3 Ho1'
_cell_volume 132.11595698
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75000000 0.25000000 0.50000000 1
Sm Sm1 1 0.25000000 0.75000000 0.50000000 1
Sm Sm2 1 0.50000000 0.50000000 0.00000000 1
Ho Ho3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sm3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08874000
_cell_length_b 5.08874000
_cell_length_c 10.20386600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Ho
_chemical_formula_sum 'Sm6 Ho2'
_cell_volume 264.23191364
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.00000000 0.75000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.75000000 1.0
Sm Sm2 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm3 1 0.00000000 0.50000000 0.25000000 1.0
Sm Sm4 1 0.50000000 0.00000000 0.25000000 1.0
Sm Sm5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.2538364795604293,
1.1384650335854796,
1.0477090730643899
],
[
0.4675796978651592,
3.415395100756439,
1.0477090729949003
],
[
1.8607080887127943,
2.276930067170959,
-2.0738833769703553
],
[
0,
0,
0
]
] |
[
[
4.646964870408064,
0,
-2.073883376900865
],
[
-0.9255486929824759,
4.553860134341918,
-2.0738833770398455
],
[
0,
0,
6.2431849
]
] |
[
62,
62,
62,
67
] |
[
1,
1,
1
] | 0.017078
| 0
| 0.017078
| 139
| 139
|
[
"Ho",
"Sm"
] |
mp-1188260
|
mp-1188260
|
Ba2CdP3O11
|
# generated using pymatgen
data_Ba2CdP3O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56581445
_cell_length_b 7.56581445
_cell_length_c 7.39157376
_cell_angle_alpha 61.65276002
_cell_angle_beta 61.65276002
_cell_angle_gamma 44.06662414
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CdP3O11
_chemical_formula_sum 'Ba2 Cd1 P3 O11'
_cell_volume 252.73200084
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99729100 0.99729100 0.00560000 1
Ba Ba1 1 0.60100500 0.60100500 0.42818900 1
Cd Cd2 1 0.29978900 0.29978900 0.94418100 1
P P3 1 0.29193500 0.29193500 0.36411800 1
P P4 1 0.91217700 0.91217700 0.62525000 1
P P5 1 0.66977800 0.66977800 0.88980500 1
O O6 1 0.08338900 0.52248400 0.22734200 1
O O7 1 0.52248400 0.08338900 0.22734200 1
O O8 1 0.70460300 0.14625000 0.73323900 1
O O9 1 0.14625000 0.70460300 0.73323900 1
O O10 1 0.44288600 0.88839600 0.01337700 1
O O11 1 0.88839600 0.44288600 0.01337700 1
O O12 1 0.57917100 0.57917100 0.83462800 1
O O13 1 0.99053200 0.99053200 0.38920500 1
O O14 1 0.17700900 0.17700900 0.56961200 1
O O15 1 0.38472000 0.38472000 0.41839900 1
O O16 1 0.78658600 0.78658600 0.66659800 1
|
# generated using pymatgen
data_Ba2CdP3O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.02650400
_cell_length_b 5.67656400
_cell_length_c 7.39157376
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.81206978
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CdP3O11
_chemical_formula_sum 'Ba4 Cd2 P6 O22'
_cell_volume 505.46400112
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49729100 0.50000000 0.99440000 1.0
Ba Ba1 1 0.10100500 0.50000000 0.57181100 1.0
Ba Ba2 1 0.99729100 0.00000000 0.99440000 1.0
Ba Ba3 1 0.60100500 0.00000000 0.57181100 1.0
Cd Cd4 1 0.29978900 0.00000000 0.05581900 1.0
Cd Cd5 1 0.79978900 0.50000000 0.05581900 1.0
P P6 1 0.29193500 0.00000000 0.63588200 1.0
P P7 1 0.41217700 0.50000000 0.37475000 1.0
P P8 1 0.16977800 0.50000000 0.11019500 1.0
P P9 1 0.79193500 0.50000000 0.63588200 1.0
P P10 1 0.91217700 0.00000000 0.37475000 1.0
P P11 1 0.66977800 0.00000000 0.11019500 1.0
O O12 1 0.30293650 0.21954750 0.77265800 1.0
O O13 1 0.30293650 0.78045250 0.77265800 1.0
O O14 1 0.42542650 0.72082350 0.26676100 1.0
O O15 1 0.42542650 0.27917650 0.26676100 1.0
O O16 1 0.16564100 0.72275500 0.98662300 1.0
O O17 1 0.16564100 0.27724500 0.98662300 1.0
O O18 1 0.07917100 0.50000000 0.16537200 1.0
O O19 1 0.49053200 0.50000000 0.61079500 1.0
O O20 1 0.17700900 0.00000000 0.43038800 1.0
O O21 1 0.38472000 0.00000000 0.58160100 1.0
O O22 1 0.28658600 0.50000000 0.33340200 1.0
O O23 1 0.80293650 0.71954750 0.77265800 1.0
O O24 1 0.80293650 0.28045250 0.77265800 1.0
O O25 1 0.92542650 0.22082350 0.26676100 1.0
O O26 1 0.92542650 0.77917650 0.26676100 1.0
O O27 1 0.66564100 0.22275500 0.98662300 1.0
O O28 1 0.66564100 0.77724500 0.98662300 1.0
O O29 1 0.57917100 0.00000000 0.16537200 1.0
O O30 1 0.99053200 0.00000000 0.61079500 1.0
O O31 1 0.67700900 0.50000000 0.43038800 1.0
O O32 1 0.88472000 0.50000000 0.58160100 1.0
O O33 1 0.78658600 0.00000000 0.33340200 1.0
|
[
[
0.0063007261580271656,
0.03555030078456241,
0.015568777286085259
],
[
1.4913243538623797,
2.7182585254715543,
3.684987435459068
],
[
2.3434261216009493,
5.99391402590505,
-1.775326423930414
],
[
3.208648385468563,
2.3115186466201876,
0.36259425239606513
],
[
-0.42595320888450194,
3.9692545652762896,
-1.052508945332836
],
[
0.4737840958615784,
5.648720605286956,
1.1706966602192044
],
[
2.189774175466381,
1.4432279430292556,
1.1671186448075506
],
[
4.500283833727257,
1.4432279430292556,
0.23204915446356866
],
[
3.450957724045756,
4.654797678030582,
-3.263066760504144
],
[
0.5129147055214399,
4.654797678030582,
-2.074032826749413
],
[
0.568258083505434,
0.08492078099912177,
4.774783125407706
],
[
2.9125233515039364,
0.08492078099912177,
3.8260526487610864
],
[
1.0289272906643918,
5.29844222200307,
2.5424275599599797
],
[
-0.5029883466714391,
2.4707776458670274,
-1.242858894422392
],
[
3.5215126673796875,
3.616049630445675,
1.1356661497740705
],
[
2.6433172324658316,
2.6561089817785444,
-1.0343105794021132
],
[
0.1761754913839106,
4.2317427504263,
0.43532077411876147
]
] |
[
[
5.261981252942702,
0,
-2.1295380050876966
],
[
-1.4203537600346892,
6.348267997243166,
-3.5096226693270167
],
[
0,
0,
7.5658144499999995
]
] |
[
56,
56,
48,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.817364
| 0
| 0.03487
| 8
| 8
|
[
"Ba",
"Cd",
"O",
"P"
] |
mp-1069611
|
mp-1069611
|
Tm2AlNi2
|
# generated using pymatgen
data_Tm2AlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33351897
_cell_length_b 5.33351897
_cell_length_c 5.33351897
_cell_angle_alpha 135.21050552
_cell_angle_beta 119.14361266
_cell_angle_gamma 78.65593453
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2AlNi2
_chemical_formula_sum 'Tm2 Al1 Ni2'
_cell_volume 90.57979561
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70434800 0.20434800 0.50000000 1
Tm Tm1 1 0.29565200 0.79565200 0.50000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.27354900 0.50000000 0.77354900 1
Ni Ni4 1 0.72645100 0.50000000 0.22645100 1
|
# generated using pymatgen
data_Tm2AlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06398800
_cell_length_b 5.40240800
_cell_length_c 8.25128400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2AlNi2
_chemical_formula_sum 'Tm4 Al2 Ni4'
_cell_volume 181.15959145
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.00000000 0.29565200 1.0
Tm Tm1 1 0.50000000 0.00000000 0.70434800 1.0
Tm Tm2 1 0.00000000 0.50000000 0.79565200 1.0
Tm Tm3 1 0.00000000 0.50000000 0.20434800 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.22645100 0.50000000 1.0
Ni Ni7 1 0.00000000 0.77354900 0.50000000 1.0
Ni Ni8 1 0.50000000 0.72645100 0.00000000 1.0
Ni Ni9 1 0.50000000 0.27354900 0.00000000 1.0
|
[
[
1.1011654822159838,
1.3362907084723419,
2.661195904243606
],
[
3.783763351174688,
3.183518758307324,
6.818069589060365
],
[
0,
0,
0
],
[
2.187153848444636,
1.236389359828111,
5.3592238356223065
],
[
2.6977749849460357,
3.283420106951555,
4.120041657681664
]
] |
[
[
3.7574859506005756,
0,
1.5483209649380107
],
[
1.1274428827900964,
4.519809466779666,
2.5974255587802197
],
[
0,
0,
5.33351896958574
]
] |
[
69,
69,
13,
28,
28
] |
[
1,
1,
1
] | -0.583312
| 0
| 0
| 71
| 71
|
[
"Al",
"Ni",
"Tm"
] |
mp-12843
|
mp-12843
|
YCuS2
|
# generated using pymatgen
data_YCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96166381
_cell_length_b 6.26460352
_cell_length_c 13.48432169
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuS2
_chemical_formula_sum 'Y4 Cu4 S8'
_cell_volume 334.65730790
_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
S S0 1 0.74651649 0.50827669 0.70363284 1
S S1 1 0.24651649 0.99172331 0.29636716 1
S S2 1 0.25348351 0.00827669 0.79636716 1
S S3 1 0.75348351 0.49172331 0.20363284 1
S S4 1 0.74546680 0.99752637 0.53952232 1
S S5 1 0.75453320 0.00247363 0.03952232 1
S S6 1 0.25453320 0.49752637 0.96047768 1
S S7 1 0.24546680 0.50247363 0.46047768 1
Cu Cu8 1 0.75646571 0.62423263 0.04455540 1
Cu Cu9 1 0.24353429 0.12423263 0.45544460 1
Cu Cu10 1 0.25646571 0.87576737 0.95544460 1
Cu Cu11 1 0.74353429 0.37576737 0.54455540 1
Y Y12 1 0.24617920 0.75008933 0.63349100 1
Y Y13 1 0.74617920 0.74991067 0.36650900 1
Y Y14 1 0.75382080 0.25008933 0.86650900 1
Y Y15 1 0.25382080 0.24991067 0.13349100 1
|
# generated using pymatgen
data_YCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96166381
_cell_length_b 6.26460352
_cell_length_c 13.48432169
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuS2
_chemical_formula_sum 'Y4 Cu4 S8'
_cell_volume 334.65730790
_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 0.25000000 0.50008933 0.63349100 1.0
Y Y1 1 0.75000000 0.49991067 0.36650900 1.0
Y Y2 1 0.75000000 0.00008933 0.86650900 1.0
Y Y3 1 0.25000000 0.99991067 0.13349100 1.0
Cu Cu4 1 0.75000000 0.37423263 0.04455540 1.0
Cu Cu5 1 0.25000000 0.87423263 0.45544460 1.0
Cu Cu6 1 0.25000000 0.62576737 0.95544460 1.0
Cu Cu7 1 0.75000000 0.12576737 0.54455540 1.0
S S8 1 0.75000000 0.25827669 0.70363284 1.0
S S9 1 0.25000000 0.74172331 0.29636716 1.0
S S10 1 0.25000000 0.75827669 0.79636716 1.0
S S11 1 0.75000000 0.24172331 0.20363284 1.0
S S12 1 0.75000000 0.74752637 0.53952232 1.0
S S13 1 0.75000000 0.75247363 0.03952232 1.0
S S14 1 0.25000000 0.24752637 0.96047768 1.0
S S15 1 0.25000000 0.25247363 0.46047768 1.0
|
[
[
0.9752792274147516,
4.699012257032441,
8.542196431719791
],
[
2.956111132414752,
4.697893022967558,
4.94212525828021
],
[
2.9863845825852477,
1.5667104970324415,
11.68428610328021
],
[
1.0055526775852481,
1.5655912629675584,
1.8000355867197901
],
[
2.9968628268129547,
3.910569931196857,
0.6007993466266265
],
[
0.9648009831870449,
0.7782681711968575,
6.1413614983733735
],
[
1.0160309218129548,
5.486335348803142,
12.883522343373373
],
[
2.945632888187045,
2.354033588803142,
7.342960191626626
],
[
2.957447362001227,
3.1841519413079484,
9.4880115662083
],
[
0.9766154570012267,
6.212753338692051,
3.996310123791701
],
[
1.0042164479987732,
0.051850181307948794,
10.7384709687917
],
[
2.9850483529987732,
3.080451578692051,
2.7458507212083
],
[
2.9532888431165074,
6.249107208794822,
7.275092521815122
],
[
2.9892068718834923,
0.0154963112051776,
0.532931676815121
],
[
1.0083749668834918,
3.116805448794822,
12.951390013184879
],
[
0.9724569381165079,
3.1477980712051776,
6.209229168184879
]
] |
[
[
3.96166381,
0,
2.425819452107204e-16
],
[
-3.8359633243476207e-16,
6.26460352,
3.8359633243476207e-16
],
[
0,
0,
13.48432169
]
] |
[
39,
39,
39,
39,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.623542
| 1.7908
| 0.000275
| 19
| 62
|
[
"Cu",
"S",
"Y"
] |
mp-755738
|
mp-755738
|
Rb2O
|
# generated using pymatgen
data_Rb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73641600
_cell_length_b 7.30363900
_cell_length_c 8.81385300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2O
_chemical_formula_sum 'Rb8 O4'
_cell_volume 304.89825687
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.00984900 0.15417800 1
Rb Rb1 1 0.25000000 0.13499100 0.58890200 1
Rb Rb2 1 0.75000000 0.36500900 0.08890200 1
Rb Rb3 1 0.75000000 0.49015100 0.65417800 1
Rb Rb4 1 0.25000000 0.50984900 0.34582200 1
Rb Rb5 1 0.25000000 0.63499100 0.91109800 1
Rb Rb6 1 0.75000000 0.86500900 0.41109800 1
Rb Rb7 1 0.75000000 0.99015100 0.84582200 1
O O8 1 0.75000000 0.25801800 0.40794500 1
O O9 1 0.25000000 0.24198200 0.90794500 1
O O10 1 0.75000000 0.75801800 0.09205500 1
O O11 1 0.25000000 0.74198200 0.59205500 1
|
# generated using pymatgen
data_Rb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73641600
_cell_length_b 7.30363900
_cell_length_c 8.81385300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2O
_chemical_formula_sum 'Rb8 O4'
_cell_volume 304.89825687
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.00984900 0.84582200 1.0
Rb Rb1 1 0.25000000 0.13499100 0.41109800 1.0
Rb Rb2 1 0.75000000 0.36500900 0.91109800 1.0
Rb Rb3 1 0.75000000 0.49015100 0.34582200 1.0
Rb Rb4 1 0.25000000 0.50984900 0.65417800 1.0
Rb Rb5 1 0.25000000 0.63499100 0.08890200 1.0
Rb Rb6 1 0.75000000 0.86500900 0.58890200 1.0
Rb Rb7 1 0.75000000 0.99015100 0.15417800 1.0
O O8 1 0.75000000 0.25801800 0.59205500 1.0
O O9 1 0.25000000 0.24198200 0.09205500 1.0
O O10 1 0.75000000 0.75801800 0.90794500 1.0
O O11 1 0.25000000 0.74198200 0.40794500 1.0
|
[
[
1.184104,
0.07193354051100001,
1.3589022278340002
],
[
1.184104,
0.985925532249,
5.190495659406
],
[
3.552312,
2.665893967751,
0.7835691594060004
],
[
3.552312,
3.5798859594890002,
5.765828727834001
],
[
1.1841039999999998,
3.723753040511,
3.0480242721660002
],
[
1.1841039999999998,
4.637745032249,
8.030283840594
],
[
3.5523119999999997,
6.317713467751001,
3.623357340594001
],
[
3.5523119999999997,
7.2317054594890005,
7.454950772166001
],
[
3.552312,
1.8844703275020003,
3.5955672620850003
],
[
1.184104,
1.7673491724980002,
8.002493762085
],
[
3.5523119999999997,
5.536289827502,
0.8113592379150005
],
[
1.1841039999999998,
5.419168672498,
5.218285737915
]
] |
[
[
4.736416,
0,
2.900218346915155e-16
],
[
-4.472189061738888e-16,
7.303639,
4.472189061738888e-16
],
[
0,
0,
8.813853
]
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.101217
| 1.6441
| 0.031952
| 62
| 62
|
[
"O",
"Rb"
] |
mp-684782
|
mp-684782
|
CsTiMnOF5
|
# generated using pymatgen
data_CsTiMnOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39513689
_cell_length_b 7.55896298
_cell_length_c 7.55888633
_cell_angle_alpha 60.67447530
_cell_angle_beta 119.28626000
_cell_angle_gamma 119.28609374
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTiMnOF5
_chemical_formula_sum 'Cs2 Ti2 Mn2 O2 F10'
_cell_volume 303.50492629
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12013200 0.37013400 0.37013900 1
Cs Cs1 1 0.87986700 0.62986800 0.62986900 1
Ti Ti2 1 0.00001800 0.00000500 0.00002900 1
Ti Ti3 1 0.49999000 0.00000500 0.99998000 1
Mn Mn4 1 0.49993800 0.49994600 0.99994600 1
Mn Mn5 1 0.50002300 0.00000800 0.50001200 1
O O6 1 0.77421300 0.02421900 0.02421700 1
O O7 1 0.22577900 0.97578200 0.97578500 1
F F8 1 0.58150200 0.33149500 0.33150700 1
F F9 1 0.41850600 0.66851300 0.66850200 1
F F10 1 0.84586500 0.69018700 0.05429100 1
F F11 1 0.39860800 0.69018400 0.05429300 1
F F12 1 0.84587900 0.05430000 0.69018100 1
F F13 1 0.60140100 0.94570700 0.30982100 1
F F14 1 0.39860500 0.05429100 0.69017700 1
F F15 1 0.60139100 0.30982400 0.94571300 1
F F16 1 0.15414200 0.94570800 0.30983000 1
F F17 1 0.15414000 0.30982500 0.94570900 1
|
# generated using pymatgen
data_CsTiMnOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39513689
_cell_length_b 7.63585417
_cell_length_c 10.74958992
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTiMnOF5
_chemical_formula_sum 'Cs4 Ti4 Mn4 O4 F20'
_cell_volume 607.00985254
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.25000000 0.62013300 1.0
Cs Cs1 1 0.00000000 0.25000000 0.87986700 1.0
Cs Cs2 1 0.00000000 0.75000000 0.12013300 1.0
Cs Cs3 1 0.50000000 0.75000000 0.37986700 1.0
Ti Ti4 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti5 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti7 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn8 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn10 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.50000000 0.25000000 0.27421450 1.0
O O13 1 0.00000000 0.25000000 0.22578550 1.0
O O14 1 0.00000000 0.75000000 0.77421450 1.0
O O15 1 0.50000000 0.75000000 0.72578550 1.0
F F16 1 0.00000000 0.25000000 0.58149750 1.0
F F17 1 0.50000000 0.25000000 0.91850250 1.0
F F18 1 0.22363050 0.56795050 0.62223550 1.0
F F19 1 0.77636950 0.56795050 0.62223550 1.0
F F20 1 0.22363050 0.93204950 0.62223550 1.0
F F21 1 0.72363050 0.56795050 0.87776450 1.0
F F22 1 0.77636950 0.93204950 0.62223550 1.0
F F23 1 0.72363050 0.93204950 0.87776450 1.0
F F24 1 0.27636950 0.56795050 0.87776450 1.0
F F25 1 0.27636950 0.93204950 0.87776450 1.0
F F26 1 0.50000000 0.75000000 0.08149750 1.0
F F27 1 0.00000000 0.75000000 0.41850250 1.0
F F28 1 0.72363050 0.06795050 0.12223550 1.0
F F29 1 0.27636950 0.06795050 0.12223550 1.0
F F30 1 0.72363050 0.43204950 0.12223550 1.0
F F31 1 0.22363050 0.06795050 0.37776450 1.0
F F32 1 0.27636950 0.43204950 0.12223550 1.0
F F33 1 0.22363050 0.43204950 0.37776450 1.0
F F34 1 0.77636950 0.06795050 0.37776450 1.0
F F35 1 0.77636950 0.43204950 0.37776450 1.0
|
[
[
3.2506916437401063,
2.3041528239175597,
5.542214064365504
],
[
5.362245897015692,
3.9210451644412707,
9.336200179464116
],
[
6.449877833514665,
0.000031125927689938775,
3.617628360071367
],
[
3.2250281739550317,
0.000031125927689938775,
9.367459824968426
],
[
1.0816968680428534,
3.1122566089748265,
9.40945220292168
],
[
0.00003665418222549731,
0.000049801484303902035,
3.779556246853827
],
[
4.733626553963974,
0.15076776854452542,
2.8981744670346017
],
[
3.879308823757878,
6.074423994628767,
11.980190721606665
],
[
6.64133258320447,
2.0636178799152507,
7.055661696320116
],
[
1.9716308356954442,
4.161617459556808,
7.8227895537816625
],
[
2.1468410409064194,
4.296542130907155,
3.3322724486410737
],
[
5.712016889910041,
4.296523455350541,
5.331799426009519
],
[
0.7714668234459309,
0.33802757471273515,
5.784800146943779
],
[
4.276466893599803,
5.887201539573785,
7.094158341953388
],
[
4.336597444394784,
0.3379715480428932,
7.784241471443783
],
[
2.9009078291685655,
1.928711884121518,
9.546607442850698
],
[
7.841567545126379,
5.887207764759324,
9.093706012792032
],
[
6.466143930069716,
1.9287181093070562,
11.546132815056444
]
] |
[
[
6.449970217868419,
0,
3.617448522156091
],
[
2.163033946491884,
6.2251855379877545,
3.7020874954179788
],
[
0,
0,
7.558850143213157
]
] |
[
55,
55,
22,
22,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.329929
| 2.0245
| 0
| 74
| 74
|
[
"Cs",
"F",
"Mn",
"O",
"Ti"
] |
mp-643743
|
mp-643743
|
CuHClO
|
# generated using pymatgen
data_CuHClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82727500
_cell_length_b 5.67381300
_cell_length_c 6.00858545
_cell_angle_alpha 65.62407301
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuHClO
_chemical_formula_sum 'Cu4 H4 Cl4 O4'
_cell_volume 212.00442541
_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
Cu Cu0 1 0.62147000 0.22924100 0.01138200 1
Cu Cu1 1 0.12147000 0.27075900 0.98861800 1
Cu Cu2 1 0.37853000 0.77075900 0.98861800 1
Cu Cu3 1 0.87853000 0.72924100 0.01138200 1
H H4 1 0.64052700 0.00596800 0.69865300 1
H H5 1 0.14052700 0.49403200 0.30134700 1
H H6 1 0.35947300 0.99403200 0.30134700 1
H H7 1 0.85947300 0.50596800 0.69865300 1
Cl Cl8 1 0.59310200 0.37015300 0.31553400 1
Cl Cl9 1 0.09310200 0.12984700 0.68446600 1
Cl Cl10 1 0.40689800 0.62984700 0.68446600 1
Cl Cl11 1 0.90689800 0.87015300 0.31553400 1
O O12 1 0.63866200 0.94486700 0.87809900 1
O O13 1 0.13866200 0.55513300 0.12190100 1
O O14 1 0.36133800 0.05513300 0.12190100 1
O O15 1 0.86133800 0.44486700 0.87809900 1
|
# generated using pymatgen
data_CuHClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67381300
_cell_length_b 6.82727500
_cell_length_c 6.00858545
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.37592699
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuHClO
_chemical_formula_sum 'Cu4 H4 Cl4 O4'
_cell_volume 212.00442557
_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
Cu Cu0 1 0.77075900 0.62147000 0.01138200 1.0
Cu Cu1 1 0.72924100 0.12147000 0.98861800 1.0
Cu Cu2 1 0.22924100 0.37853000 0.98861800 1.0
Cu Cu3 1 0.27075900 0.87853000 0.01138200 1.0
H H4 1 0.99403200 0.64052700 0.69865300 1.0
H H5 1 0.50596800 0.14052700 0.30134700 1.0
H H6 1 0.00596800 0.35947300 0.30134700 1.0
H H7 1 0.49403200 0.85947300 0.69865300 1.0
Cl Cl8 1 0.62984700 0.59310200 0.31553400 1.0
Cl Cl9 1 0.87015300 0.09310200 0.68446600 1.0
Cl Cl10 1 0.37015300 0.40689800 0.68446600 1.0
Cl Cl11 1 0.12984700 0.90689800 0.31553400 1.0
O O12 1 0.05513300 0.63866200 0.87809900 1.0
O O13 1 0.44486700 0.13866200 0.12190100 1.0
O O14 1 0.94486700 0.36133800 0.12190100 1.0
O O15 1 0.55513300 0.86133800 0.87809900 1.0
|
[
[
4.344916508176922,
0.0622932649128828,
2.58432840575
],
[
1.6859289898834318,
5.410669739206143,
5.997965905750001
],
[
-1.1509775101165676,
5.410669739206143,
4.24294659425
],
[
1.5080100081769232,
0.06229326491288305,
0.8293090942499999
],
[
3.9073802729388616,
3.8237020217167697,
2.454221026075001
],
[
2.123465225121494,
1.6492609824022557,
5.867858526075
],
[
-0.7134412748785063,
1.649260982402256,
4.373053973925001
],
[
1.0704737729388616,
3.8237020217167697,
0.9594164739250002
],
[
2.7911495332829763,
1.7269059085416927,
2.77800454295
],
[
3.239695964777379,
3.7460570955773336,
6.191642042950001
],
[
0.4027894647773786,
3.7460570955773336,
4.04927045705
],
[
-0.04575696671702333,
1.7269059085416933,
0.6356329570500003
],
[
-1.8647605491002004,
4.805803340953912,
2.466953893950001
],
[
2.2217930471605554,
0.6671596631651135,
5.88059139395
],
[
5.058699547160555,
0.6671596631651133,
4.360321106050001
],
[
0.9721459508998007,
4.805803340953912,
0.9466836060500002
]
] |
[
[
5.673813,
0,
3.4742084647053206e-16
],
[
-2.479874001939645,
5.472963004119026,
3.6791974693729296e-16
],
[
0,
0,
6.827275
]
] |
[
29,
29,
29,
29,
1,
1,
1,
1,
17,
17,
17,
17,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.998585
| 0
| 0.0615
| 14
| 14
|
[
"Cl",
"Cu",
"H",
"O"
] |
mp-1222071
|
mp-1222071
|
MgCoNi
|
# generated using pymatgen
data_MgCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87615180
_cell_length_b 4.87615180
_cell_length_c 7.75223600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.11232051
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCoNi
_chemical_formula_sum 'Mg4 Co4 Ni4'
_cell_volume 157.80992773
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33342400 0.66657600 0.18757400 1
Mg Mg1 1 0.66669500 0.33330500 0.31483300 1
Mg Mg2 1 0.66669500 0.33330500 0.68516700 1
Mg Mg3 1 0.33342400 0.66657600 0.81242600 1
Co Co4 1 0.00521300 0.99478700 0.24508500 1
Co Co5 1 0.00521300 0.99478700 0.75491500 1
Co Co6 1 0.82178800 0.65917800 0.00000000 1
Co Co7 1 0.34082200 0.17821200 0.00000000 1
Ni Ni8 1 0.82699000 0.17301000 0.00000000 1
Ni Ni9 1 0.16920000 0.33919200 0.50000000 1
Ni Ni10 1 0.66080800 0.83080000 0.50000000 1
Ni Ni11 1 0.16886900 0.83113100 0.50000000 1
|
# generated using pymatgen
data_MgCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79394200
_cell_length_b 8.49267600
_cell_length_c 7.75223600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCoNi
_chemical_formula_sum 'Mg8 Co8 Ni8'
_cell_volume 315.61985536
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.16657600 0.81242600 1.0
Mg Mg1 1 0.00000000 0.33333333 0.68516700 1.0
Mg Mg2 1 0.00000000 0.33333333 0.31483300 1.0
Mg Mg3 1 0.50000000 0.16657600 0.18757400 1.0
Mg Mg4 1 0.00000000 0.66657600 0.81242600 1.0
Mg Mg5 1 0.50000000 0.83333333 0.68516700 1.0
Mg Mg6 1 0.50000000 0.83333333 0.31483300 1.0
Mg Mg7 1 0.00000000 0.66657600 0.18757400 1.0
Co Co8 1 0.50000000 0.49478700 0.75491500 1.0
Co Co9 1 0.50000000 0.49478700 0.24508500 1.0
Co Co10 1 0.75951700 0.41869500 0.00000000 1.0
Co Co11 1 0.24048300 0.41869500 0.00000000 1.0
Co Co12 1 0.00000000 0.99478700 0.75491500 1.0
Co Co13 1 0.00000000 0.99478700 0.24508500 1.0
Co Co14 1 0.25951700 0.91869500 0.00000000 1.0
Co Co15 1 0.74048300 0.91869500 0.00000000 1.0
Ni Ni16 1 0.00000000 0.17301000 0.00000000 1.0
Ni Ni17 1 0.74580400 0.08499600 0.50000000 1.0
Ni Ni18 1 0.25419600 0.08499600 0.50000000 1.0
Ni Ni19 1 0.50000000 0.33113100 0.50000000 1.0
Ni Ni20 1 0.50000000 0.67301000 0.00000000 1.0
Ni Ni21 1 0.24580400 0.58499600 0.50000000 1.0
Ni Ni22 1 0.75419600 0.58499600 0.50000000 1.0
Ni Ni23 1 0.00000000 0.83113100 0.50000000 1.0
|
[
[
2.3969709997301356,
1.414675997095595,
6.298118084536001
],
[
1.2288710049745867e-15,
2.830891999438886,
5.311576283412
],
[
1.2288710049745867e-15,
2.830891999438886,
2.440659716588
],
[
2.3969709997301356,
1.414675997095595,
1.4541179154640012
],
[
2.3969709997301356,
4.202065679179104,
5.852279239940001
],
[
2.3969709997301356,
4.202065679179104,
1.8999567600600007
],
[
-1.1528615538562028,
3.5558409771151935,
7.752236000000001
],
[
1.1528615538562048,
3.555840977115193,
7.752236000000001
],
[
1.1489242864155696e-15,
1.4693178744687645,
7.752236
],
[
3.5753411189654667,
0.7218434891529225,
3.8761180000000013
],
[
1.2186008804948036,
0.7218434891529227,
3.8761180000000004
],
[
2.3969709997301356,
2.8121882959985927,
3.8761180000000013
]
] |
[
[
4.793941999460269,
0,
1.3580132435505243e-15
],
[
-2.396970999730134,
4.246337999158329,
2.985781847013302e-16
],
[
0,
0,
7.752236
]
] |
[
12,
12,
12,
12,
27,
27,
27,
27,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.122994
| 0
| 0.008241
| 38
| 38
|
[
"Co",
"Mg",
"Ni"
] |
mp-1217821
|
mp-1217821
|
TaWSe4
|
# generated using pymatgen
data_TaWSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40252158
_cell_length_b 3.40252158
_cell_length_c 13.57549700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999177
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaWSe4
_chemical_formula_sum 'Ta1 W1 Se4'
_cell_volume 136.10941946
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.66666700 0.33333300 0.50000000 1
W W1 1 0.66666700 0.33333300 0.00000000 1
Se Se2 1 0.33333300 0.66666700 0.62595800 1
Se Se3 1 0.00000000 0.00000000 0.87811800 1
Se Se4 1 0.00000000 0.00000000 0.12188200 1
Se Se5 1 0.33333300 0.66666700 0.37404200 1
|
# generated using pymatgen
data_TaWSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40252158
_cell_length_b 3.40252158
_cell_length_c 13.57549700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaWSe4
_chemical_formula_sum 'Ta1 W1 Se4'
_cell_volume 136.10940844
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.66666667 0.33333333 0.50000000 1.0
W W1 1 0.66666667 0.33333333 0.00000000 1.0
Se Se2 1 0.33333333 0.66666667 0.62595800 1.0
Se Se3 1 0.00000000 0.00000000 0.87811800 1.0
Se Se4 1 0.00000000 0.00000000 0.12188200 1.0
Se Se5 1 0.33333333 0.66666667 0.37404200 1.0
|
[
[
1.206349020556369e-15,
1.964446668679801,
6.787748500000001
],
[
1.206349020556369e-15,
1.964446668679801,
13.575497
],
[
1.7012610016307244,
0.9822233343399005,
5.077806048873999
],
[
0,
0,
1.6546087253540007
],
[
0,
0,
11.920888274646
],
[
1.7012610016307244,
0.9822233343399005,
8.497690951126001
]
] |
[
[
3.402522003261448,
0,
9.638560379790429e-16
],
[
-1.7012610016307226,
2.946670003019701,
2.0834435809883972e-16
],
[
0,
0,
13.575497
]
] |
[
73,
74,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.982093
| 0
| 0.020582
| 187
| 187
|
[
"Se",
"Ta",
"W"
] |
mp-569352
|
mp-569352
|
NdTl3
|
# generated using pymatgen
data_NdTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84210100
_cell_length_b 4.84210100
_cell_length_c 4.84210100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTl3
_chemical_formula_sum 'Nd1 Tl3'
_cell_volume 113.52761966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1
Tl Tl3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NdTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84210100
_cell_length_b 4.84210100
_cell_length_c 4.84210100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTl3
_chemical_formula_sum 'Nd1 Tl3'
_cell_volume 113.52761966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.4210505,
2.4210505,
2.9649317453990992e-16
],
[
2.4210505,
0,
2.4210505
],
[
-1.4824658726995496e-16,
2.4210505,
2.4210505
]
] |
[
[
4.842101,
0,
2.9649317453990992e-16
],
[
-2.9649317453990992e-16,
4.842101,
2.9649317453990992e-16
],
[
0,
0,
4.842101
]
] |
[
60,
81,
81,
81
] |
[
1,
1,
1
] | -0.319352
| 0
| 0
| 221
| 221
|
[
"Nd",
"Tl"
] |
mp-1219354
|
mp-1219354
|
Sm2In3Ni
|
# generated using pymatgen
data_Sm2In3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76566700
_cell_length_b 4.77292745
_cell_length_c 8.24238123
_cell_angle_alpha 90.02128249
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2In3Ni
_chemical_formula_sum 'Sm2 In3 Ni1'
_cell_volume 148.14241273
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00006000 0.02890100 1
Sm Sm1 1 0.00000000 0.49976900 0.48539900 1
In In2 1 0.50000000 0.50004700 0.83504800 1
In In3 1 0.50000000 0.49995200 0.18270300 1
In In4 1 0.50000000 0.99986400 0.64380600 1
Ni Ni5 1 0.50000000 0.00010900 0.32414400 1
|
# generated using pymatgen
data_Sm2In3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76566700
_cell_length_b 4.77292745
_cell_length_c 8.24238123
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2In3Ni
_chemical_formula_sum 'Sm2 In3 Ni1'
_cell_volume 148.14242288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.02890100 1.0
Sm Sm1 1 0.00000000 0.50000000 0.48539900 1.0
In In2 1 0.50000000 0.50000000 0.83504800 1.0
In In3 1 0.50000000 0.50000000 0.18270300 1.0
In In4 1 0.50000000 0.00000000 0.64380600 1.0
Ni Ni5 1 0.50000000 0.00000000 0.32414400 1.0
|
[
[
-1.7535449762890406e-20,
0.00028637562724369623,
0.2382129535541348
],
[
-1.460612365424996e-16,
2.3853610141992467,
3.9999575654078647
],
[
1.8828334999999998,
2.3866878879388094,
6.881897427229493
],
[
1.8828334999999998,
2.38623445986234,
1.5050214121707943
],
[
1.8828334999999998,
4.772278002639851,
5.304721829689652
],
[
1.8828335,
0.0005202490561593815,
2.671718228170847
]
] |
[
[
3.765667,
0,
2.305806019102408e-16
],
[
-2.9225749604817344e-16,
4.77292712072827,
-0.0017729015863437
],
[
0,
0,
8.24238123
]
] |
[
62,
62,
49,
49,
49,
28
] |
[
1,
1,
1
] | -0.409313
| 0
| 0.067841
| 25
| 25
|
[
"In",
"Ni",
"Sm"
] |
mp-12570
|
mp-12570
|
ThB12
|
# generated using pymatgen
data_ThB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37459985
_cell_length_b 5.37459985
_cell_length_c 5.37459985
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThB12
_chemical_formula_sum 'Th1 B12'
_cell_volume 109.78004619
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.50000000 0.83738400 0.50000000 1
B B2 1 0.83738400 0.16261600 0.50000000 1
B B3 1 0.50000000 0.83738400 0.16261600 1
B B4 1 0.83738400 0.50000000 0.50000000 1
B B5 1 0.50000000 0.50000000 0.16261600 1
B B6 1 0.50000000 0.16261600 0.83738400 1
B B7 1 0.16261600 0.50000000 0.50000000 1
B B8 1 0.50000000 0.50000000 0.83738400 1
B B9 1 0.50000000 0.16261600 0.50000000 1
B B10 1 0.16261600 0.83738400 0.50000000 1
B B11 1 0.83738400 0.50000000 0.16261600 1
B B12 1 0.16261600 0.50000000 0.83738400 1
|
# generated using pymatgen
data_ThB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60083200
_cell_length_b 7.60083200
_cell_length_c 7.60083200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThB12
_chemical_formula_sum 'Th4 B48'
_cell_volume 439.12018478
_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 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.00000000 0.50000000 0.50000000 1.0
Th Th2 1 0.50000000 0.00000000 0.50000000 1.0
Th Th3 1 0.50000000 0.50000000 0.00000000 1.0
B B4 1 0.66869200 0.16869200 0.00000000 1.0
B B5 1 0.00000000 0.33130800 0.16869200 1.0
B B6 1 0.66869200 0.00000000 0.83130800 1.0
B B7 1 0.66869200 0.00000000 0.16869200 1.0
B B8 1 0.00000000 0.33130800 0.83130800 1.0
B B9 1 0.83130800 0.50000000 0.16869200 1.0
B B10 1 0.83130800 0.50000000 0.83130800 1.0
B B11 1 0.00000000 0.66869200 0.16869200 1.0
B B12 1 0.83130800 0.33130800 0.00000000 1.0
B B13 1 0.00000000 0.66869200 0.83130800 1.0
B B14 1 0.66869200 0.83130800 0.00000000 1.0
B B15 1 0.83130800 0.66869200 0.00000000 1.0
B B16 1 0.66869200 0.66869200 0.50000000 1.0
B B17 1 0.00000000 0.83130800 0.66869200 1.0
B B18 1 0.66869200 0.50000000 0.33130800 1.0
B B19 1 0.66869200 0.50000000 0.66869200 1.0
B B20 1 0.00000000 0.83130800 0.33130800 1.0
B B21 1 0.83130800 0.00000000 0.66869200 1.0
B B22 1 0.83130800 0.00000000 0.33130800 1.0
B B23 1 0.00000000 0.16869200 0.66869200 1.0
B B24 1 0.83130800 0.83130800 0.50000000 1.0
B B25 1 0.00000000 0.16869200 0.33130800 1.0
B B26 1 0.66869200 0.33130800 0.50000000 1.0
B B27 1 0.83130800 0.16869200 0.50000000 1.0
B B28 1 0.16869200 0.16869200 0.50000000 1.0
B B29 1 0.50000000 0.33130800 0.66869200 1.0
B B30 1 0.16869200 0.00000000 0.33130800 1.0
B B31 1 0.16869200 0.00000000 0.66869200 1.0
B B32 1 0.50000000 0.33130800 0.33130800 1.0
B B33 1 0.33130800 0.50000000 0.66869200 1.0
B B34 1 0.33130800 0.50000000 0.33130800 1.0
B B35 1 0.50000000 0.66869200 0.66869200 1.0
B B36 1 0.33130800 0.33130800 0.50000000 1.0
B B37 1 0.50000000 0.66869200 0.33130800 1.0
B B38 1 0.16869200 0.83130800 0.50000000 1.0
B B39 1 0.33130800 0.66869200 0.50000000 1.0
B B40 1 0.16869200 0.66869200 0.00000000 1.0
B B41 1 0.50000000 0.83130800 0.16869200 1.0
B B42 1 0.16869200 0.50000000 0.83130800 1.0
B B43 1 0.16869200 0.50000000 0.16869200 1.0
B B44 1 0.50000000 0.83130800 0.83130800 1.0
B B45 1 0.33130800 0.00000000 0.16869200 1.0
B B46 1 0.33130800 0.00000000 0.83130800 1.0
B B47 1 0.50000000 0.16869200 0.16869200 1.0
B B48 1 0.33130800 0.83130800 0.00000000 1.0
B B49 1 0.50000000 0.16869200 0.83130800 1.0
B B50 1 0.16869200 0.33130800 0.00000000 1.0
B B51 1 0.33130800 0.16869200 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.67339399532407,
2.1941712006898335,
6.281251847896199
],
[
3.1030266701840215,
2.1941712006898335,
3.5612958542075988
],
[
3.6264824452307045,
3.6747277134369116,
6.2812518478962
],
[
4.67339399532407,
2.1941712006898335,
4.467947852103799
],
[
2.0561151200906553,
3.6747277134369116,
5.374599849999999
],
[
2.579570895137339,
0.7136146879427556,
4.467947852103799
],
[
1.5326593450439727,
2.194171200689834,
6.2812518478962
],
[
4.149938220277389,
0.7136146879427552,
5.374599849999999
],
[
1.5326593450439727,
2.194171200689834,
4.4679478521038
],
[
3.1030266701840215,
2.1941712006898335,
7.187903845792398
],
[
3.6264824452307045,
3.6747277134369116,
4.4679478521038
],
[
2.579570895137339,
0.7136146879427556,
6.281251847896199
]
] |
[
[
4.654540005276034,
0,
2.6872999249999996
],
[
1.55151333509201,
4.388342401379669,
2.687299925
],
[
0,
0,
5.374599849999999
]
] |
[
90,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.253466
| 0
| 0.009697
| 225
| 225
|
[
"B",
"Th"
] |
mp-1067974
|
mp-1067974
|
ZrCl
|
# generated using pymatgen
data_ZrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36166723
_cell_length_b 3.36166723
_cell_length_c 9.61556300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998488
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCl
_chemical_formula_sum 'Zr2 Cl2'
_cell_volume 94.10546764
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.63111200 1
Zr Zr1 1 0.33333300 0.66666700 0.36888800 1
Cl Cl2 1 0.66666700 0.33333300 0.18073400 1
Cl Cl3 1 0.33333300 0.66666700 0.81926600 1
|
# generated using pymatgen
data_ZrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36166723
_cell_length_b 3.36166723
_cell_length_c 9.61556300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCl
_chemical_formula_sum 'Zr2 Cl2'
_cell_volume 94.10545320
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.63111200 1.0
Zr Zr1 1 0.33333333 0.66666667 0.36888800 1.0
Cl Cl2 1 0.66666667 0.33333333 0.18073400 1.0
Cl Cl3 1 0.33333333 0.66666667 0.81926600 1.0
|
[
[
-2.338561196862729e-16,
1.9408593323125793,
3.5470658039439993
],
[
1.6808339991355485,
0.9704296661562896,
6.068497196056001
],
[
-2.338561196862729e-16,
1.9408593323125793,
7.877703836758001
],
[
1.6808339991355485,
0.9704296661562896,
1.737859163241999
]
] |
[
[
3.361667998271096,
0,
9.522830402591659e-16
],
[
-1.680833999135548,
2.9112889984688692,
2.0584275065090245e-16
],
[
0,
0,
9.615563
]
] |
[
40,
40,
17,
17
] |
[
1,
1,
1
] | -1.531436
| 0
| 0.05862
| 164
| 164
|
[
"Cl",
"Zr"
] |
mp-976797
|
mp-976797
|
Pm3Sc
|
# generated using pymatgen
data_Pm3Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21859282
_cell_length_b 7.21859282
_cell_length_c 5.71821000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000753
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Sc
_chemical_formula_sum 'Pm6 Sc2'
_cell_volume 258.04520298
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16969200 0.33938300 0.25000000 1
Pm Pm1 1 0.83030800 0.16969200 0.75000000 1
Pm Pm2 1 0.33938300 0.16969200 0.75000000 1
Pm Pm3 1 0.66061700 0.83030800 0.25000000 1
Pm Pm4 1 0.16969200 0.83030800 0.25000000 1
Pm Pm5 1 0.83030800 0.66061700 0.75000000 1
Sc Sc6 1 0.66666700 0.33333300 0.25000000 1
Sc Sc7 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_Pm3Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21859282
_cell_length_b 7.21859282
_cell_length_c 5.71821000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Sc
_chemical_formula_sum 'Pm6 Sc2'
_cell_volume 258.04522245
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16969150 0.33938300 0.25000000 1.0
Pm Pm1 1 0.83030850 0.16969150 0.75000000 1.0
Pm Pm2 1 0.33938300 0.16969150 0.75000000 1.0
Pm Pm3 1 0.66061700 0.83030850 0.25000000 1.0
Pm Pm4 1 0.16969150 0.83030850 0.25000000 1.0
Pm Pm5 1 0.83030850 0.66061700 0.75000000 1.0
Sc Sc6 1 0.66666667 0.33333333 0.25000000 1.0
Sc Sc7 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
4.288657500000002,
5.190657415661233,
-1.7718967672023433
],
[
1.4295525000000004,
1.0608268716890428,
1.8374063186345264
],
[
1.4295525000000016,
4.129836795456477,
3.609300562053183
],
[
4.288657500000001,
2.1216474918937984,
-0.0000033304624982121477
],
[
4.288657500000002,
5.190657415661232,
1.7718909129561577
],
[
1.4295525000000011,
1.0608268716890434,
5.381193998793026
],
[
4.288657500000001,
2.0838280957834256,
3.6092966838635614
],
[
1.4295525000000016,
4.167656191566851,
5.477271222952863e-7
]
] |
[
[
5.71821,
0,
3.501393786676193e-16
],
[
2.3934237064382913e-15,
6.251484287350276,
-3.6092955884093167
],
[
0,
0,
7.21859282
]
] |
[
61,
61,
61,
61,
61,
61,
21,
21
] |
[
1,
1,
1
] | 0.041617
| 0
| 0.041617
| 194
| 194
|
[
"Pm",
"Sc"
] |
mp-976260
|
mp-976260
|
LiTm2Au
|
# generated using pymatgen
data_LiTm2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03532860
_cell_length_b 5.03532860
_cell_length_c 5.03532860
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTm2Au
_chemical_formula_sum 'Li1 Tm2 Au1'
_cell_volume 90.27519909
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.25000000 0.25000000 0.25000000 1
Tm Tm2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiTm2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12103000
_cell_length_b 7.12103000
_cell_length_c 7.12103000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTm2Au
_chemical_formula_sum 'Li4 Tm8 Au4'
_cell_volume 361.10079592
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm4 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm5 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm6 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm7 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm8 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm9 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm10 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm11 1 0.25000000 0.75000000 0.25000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.360722484002333,
3.083496439310695,
7.552992899999999
],
[
1.453574161334111,
1.0278321464368982,
2.5176643
],
[
2.9071483226682218,
2.0556642928737974,
5.0353286
]
] |
[
[
4.360722484002332,
0,
2.5176642999999994
],
[
1.453574161334112,
4.111328585747593,
2.5176642999999994
],
[
0,
0,
5.0353286
]
] |
[
3,
69,
69,
79
] |
[
1,
1,
1
] | -0.432723
| 0
| 0.064151
| 225
| 225
|
[
"Li",
"Tm",
"Au"
] |
mp-22289
|
mp-22289
|
Mn2CoGe
|
# generated using pymatgen
data_Mn2CoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05451253
_cell_length_b 4.05451272
_cell_length_c 4.05451300
_cell_angle_alpha 60.00000590
_cell_angle_beta 60.00000430
_cell_angle_gamma 60.00000447
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CoGe
_chemical_formula_sum 'Mn2 Co1 Ge1'
_cell_volume 47.13039306
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.75000000 0.75000000 0.75000000 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Ge Ge3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_Mn2CoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73394713
_cell_length_b 5.73394713
_cell_length_c 5.73394713
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CoGe
_chemical_formula_sum 'Mn8 Co4 Ge4'
_cell_volume 188.52157223
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn6 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn7 1 0.25000000 0.25000000 0.25000000 1.0
Co Co8 1 0.50000000 0.00000000 0.00000000 1.0
Co Co9 1 0.50000000 0.50000000 0.50000000 1.0
Co Co10 1 0.00000000 0.00000000 0.50000000 1.0
Co Co11 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge12 1 0.25000000 0.25000000 0.75000000 1.0
Ge Ge13 1 0.25000000 0.75000000 0.25000000 1.0
Ge Ge14 1 0.75000000 0.25000000 0.25000000 1.0
Ge Ge15 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
1.170436961116899,
0.827624054935765,
2.027256545233174
],
[
2.340873922233795,
1.6552481098715297,
4.054513090466346
],
[
3.511310883350692,
2.482872164807294,
6.0817696356995175
]
] |
[
[
3.511310854135287,
0,
2.027256639469586
],
[
1.1704369903323024,
3.3104962197430585,
2.0272566425239047
],
[
0,
0,
4.0545128989391985
]
] |
[
25,
25,
27,
32
] |
[
1,
1,
1
] | -0.156239
| 0
| 0.01241
| 216
| 216
|
[
"Mn",
"Co",
"Ge"
] |
mp-1220434
|
mp-1220434
|
Nd2FeGe4
|
# generated using pymatgen
data_Nd2FeGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25973900
_cell_length_b 4.31707300
_cell_length_c 8.34803766
_cell_angle_alpha 75.01487935
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2FeGe4
_chemical_formula_sum 'Nd2 Fe1 Ge4'
_cell_volume 148.29645334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.89623000 0.20754000 1
Nd Nd1 1 0.75000000 0.10153600 0.79692800 1
Fe Fe2 1 0.25000000 0.69546700 0.60906600 1
Ge Ge3 1 0.25000000 0.54946700 0.90106500 1
Ge Ge4 1 0.75000000 0.44640100 0.10719800 1
Ge Ge5 1 0.25000000 0.25435400 0.49129100 1
Ge Ge6 1 0.75000000 0.75154400 0.49691200 1
|
# generated using pymatgen
data_Nd2FeGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31707300
_cell_length_b 16.12829201
_cell_length_c 4.25973900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2FeGe4
_chemical_formula_sum 'Nd4 Fe2 Ge8'
_cell_volume 296.59290687
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39623000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.10153600 0.50000000 1.0
Nd Nd2 1 0.00000000 0.89623000 0.00000000 1.0
Nd Nd3 1 0.50000000 0.60153600 0.50000000 1.0
Fe Fe4 1 0.50000000 0.19546700 0.00000000 1.0
Fe Fe5 1 0.00000000 0.69546700 0.00000000 1.0
Ge Ge6 1 0.50000000 0.04946750 0.00000000 1.0
Ge Ge7 1 0.00000000 0.44640100 0.50000000 1.0
Ge Ge8 1 0.00000000 0.25435450 0.00000000 1.0
Ge Ge9 1 0.50000000 0.25154400 0.50000000 1.0
Ge Ge10 1 0.00000000 0.54946750 0.00000000 1.0
Ge Ge11 1 0.50000000 0.94640100 0.50000000 1.0
Ge Ge12 1 0.50000000 0.75435450 0.00000000 1.0
Ge Ge13 1 0.00000000 0.75154400 0.50000000 1.0
|
[
[
1.06493475,
0.43274813544921753,
1.6167176647608745
],
[
3.1948042499999993,
3.746830690645139,
5.6498677735036935
],
[
1.06493475,
1.2699825376578648,
4.7445685709031835
],
[
1.0649347499999995,
1.8788366865202573,
7.019214698042664
],
[
3.19480425,
2.3086531274602633,
0.27693400210773267
],
[
1.0649347499999997,
3.1095353518071898,
3.26898398690592
],
[
3.19480425,
1.0361267297019454,
3.8708991434502056
]
] |
[
[
4.259739,
0,
2.608337865776573e-16
],
[
-2.55354928647427e-16,
4.170262459759255,
-1.11625727502744
],
[
0,
0,
8.348037400937033
]
] |
[
60,
60,
26,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.591174
| 0
| 0.002925
| 38
| 38
|
[
"Fe",
"Ge",
"Nd"
] |
mp-1226934
|
mp-1226934
|
Cd2SeS
|
# generated using pymatgen
data_Cd2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29765191
_cell_length_b 4.29769800
_cell_length_c 7.00787300
_cell_angle_alpha 90.00002968
_cell_angle_beta 89.99952746
_cell_angle_gamma 59.99966061
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2SeS
_chemical_formula_sum 'Cd2 Se1 S1'
_cell_volume 112.09403432
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.66663500 0.66668200 0.49022700 1
Cd Cd1 1 0.33335600 0.33332200 0.00964400 1
Se Se2 1 0.33335100 0.33332400 0.62574600 1
S S3 1 0.66665700 0.66667100 0.12238200 1
|
# generated using pymatgen
data_Cd2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29765241
_cell_length_b 4.29765241
_cell_length_c 7.00787300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2SeS
_chemical_formula_sum 'Cd2 Se1 S1'
_cell_volume 112.09324165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.33333333 0.66666667 0.49022700 1.0
Cd Cd1 1 0.66666667 0.33333333 0.00964400 1.0
Se Se2 1 0.66666667 0.33333333 0.62574600 1.0
S S3 1 0.33333333 0.66666667 0.12238200 1.0
|
[
[
2.1488486671368596,
1.2406210006418201,
3.5724355155279732
],
[
4.29769733427372,
2.4812420012836407,
6.940311218185946
],
[
4.29769733427372,
2.4812420012836407,
2.6227466471399468
],
[
2.1488486671368596,
1.2406210006418201,
6.150246559212973
]
] |
[
[
4.297697999999423,
0,
-0.0000022262665354394217
],
[
2.1488480014111575,
3.721863001925461,
0.000035444363454992294
],
[
0,
0,
7.007873
]
] |
[
48,
48,
34,
16
] |
[
1,
1,
1
] | -0.861395
| 0.7074
| 0.008328
| 156
| 156
|
[
"Cd",
"S",
"Se"
] |
mp-1106310
|
mp-1106310
|
Cu2SiHgS4
|
# generated using pymatgen
data_Cu2SiHgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31492600
_cell_length_b 6.51178000
_cell_length_c 7.69611300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SiHgS4
_chemical_formula_sum 'Cu4 Si2 Hg2 S8'
_cell_volume 316.47500906
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50865000 0.32450000 0.74849000 1
Cu Cu1 1 0.50865000 0.32450000 0.25151000 1
Cu Cu2 1 0.00865000 0.67550000 0.75151000 1
Cu Cu3 1 0.00865000 0.67550000 0.24849000 1
Si Si4 1 0.50171500 0.81949700 0.50000000 1
Si Si5 1 0.00171500 0.18050300 0.00000000 1
Hg Hg6 1 0.00595500 0.15407200 0.50000000 1
Hg Hg7 1 0.50595500 0.84592800 0.00000000 1
S S8 1 0.84263100 0.78755600 0.50000000 1
S S9 1 0.34263100 0.21244400 0.00000000 1
S S10 1 0.41615200 0.14050800 0.50000000 1
S S11 1 0.91615200 0.85949200 0.00000000 1
S S12 1 0.87212300 0.34347400 0.77856100 1
S S13 1 0.87212300 0.34347400 0.22143900 1
S S14 1 0.37212300 0.65652600 0.72143900 1
S S15 1 0.37212300 0.65652600 0.27856100 1
|
# generated using pymatgen
data_Cu2SiHgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31492600
_cell_length_b 6.51178000
_cell_length_c 7.69611300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SiHgS4
_chemical_formula_sum 'Cu4 Si2 Hg2 S8'
_cell_volume 316.47500906
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50865000 0.32450000 0.25151000 1.0
Cu Cu1 1 0.50865000 0.32450000 0.74849000 1.0
Cu Cu2 1 0.00865000 0.67550000 0.24849000 1.0
Cu Cu3 1 0.00865000 0.67550000 0.75151000 1.0
Si Si4 1 0.50171500 0.81949700 0.50000000 1.0
Si Si5 1 0.00171500 0.18050300 0.00000000 1.0
Hg Hg6 1 0.00595500 0.15407200 0.50000000 1.0
Hg Hg7 1 0.50595500 0.84592800 0.00000000 1.0
S S8 1 0.84263100 0.78755600 0.50000000 1.0
S S9 1 0.34263100 0.21244400 0.00000000 1.0
S S10 1 0.41615200 0.14050800 0.50000000 1.0
S S11 1 0.91615200 0.85949200 0.00000000 1.0
S S12 1 0.87212300 0.34347400 0.22143900 1.0
S S13 1 0.87212300 0.34347400 0.77856100 1.0
S S14 1 0.37212300 0.65652600 0.27856100 1.0
S S15 1 0.37212300 0.65652600 0.72143900 1.0
|
[
[
3.2120871099,
2.11307261,
5.76046361937
],
[
3.2120871099,
2.11307261,
1.9356493806300006
],
[
0.054624109899999725,
4.39870739,
5.78370588063
],
[
0.054624109899999725,
4.39870739,
1.9124071193700003
],
[
3.1682930980899995,
5.33638417466,
3.8480565000000007
],
[
0.010830098089999927,
1.1753958253399999,
7.263538900970815e-17
],
[
0.037605384329999936,
1.00328296816,
3.8480565
],
[
3.19506838433,
5.50849703184,
5.329396764041096e-16
],
[
5.321152410306,
5.12839140968,
3.8480565000000007
],
[
2.163689410306,
1.3833885903199998,
2.1719588598963122e-16
],
[
2.627969084752,
0.9149571842399999,
3.8480565
],
[
5.785432084751999,
5.59682281576,
6.969621015495648e-16
],
[
5.5073922078979995,
2.23662712372,
5.991893433393001
],
[
5.5073922078979995,
2.23662712372,
1.7042195666070006
],
[
2.349929207897999,
4.27515287628,
5.552276066607001
],
[
2.349929207897999,
4.27515287628,
2.1438369333930005
]
] |
[
[
6.314926,
0,
3.8667769563761993e-16
],
[
-3.987315266875876e-16,
6.51178,
3.987315266875876e-16
],
[
0,
0,
7.696113
]
] |
[
29,
29,
29,
29,
14,
14,
80,
80,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.634235
| 0.4011
| 0
| 31
| 31
|
[
"Cu",
"Hg",
"S",
"Si"
] |
mp-867905
|
mp-867905
|
LiLa2Ru
|
# generated using pymatgen
data_LiLa2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15720836
_cell_length_b 5.15720836
_cell_length_c 5.15720836
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa2Ru
_chemical_formula_sum 'Li1 La2 Ru1'
_cell_volume 96.99046355
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
La La1 1 0.25000000 0.25000000 0.25000000 1
La La2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiLa2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29339401
_cell_length_b 7.29339401
_cell_length_c 7.29339401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa2Ru
_chemical_formula_sum 'Li4 La8 Ru4'
_cell_volume 387.96185526
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
La La4 1 0.75000000 0.25000000 0.75000000 1.0
La La5 1 0.75000000 0.25000000 0.25000000 1.0
La La6 1 0.75000000 0.75000000 0.25000000 1.0
La La7 1 0.75000000 0.75000000 0.75000000 1.0
La La8 1 0.25000000 0.25000000 0.25000000 1.0
La La9 1 0.25000000 0.25000000 0.75000000 1.0
La La10 1 0.25000000 0.75000000 0.75000000 1.0
La La11 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.977515634912987,
2.1054214965359432,
5.1572083599999985
],
[
4.466273452369482,
3.158132244803914,
7.735812539999999
],
[
1.488757817456494,
1.0527107482679714,
2.57860418
],
[
0,
0,
0
]
] |
[
[
4.4662734523694825,
0,
2.5786041799999992
],
[
1.4887578174564933,
4.210842993071886,
2.5786041799999992
],
[
0,
0,
5.157208359999999
]
] |
[
3,
57,
57,
44
] |
[
1,
1,
1
] | -0.122465
| 0
| 0.078111
| 225
| 225
|
[
"La",
"Li",
"Ru"
] |
mp-1216803
|
mp-1216803
|
U2Cu3NiGe4
|
# generated using pymatgen
data_U2Cu3NiGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05362500
_cell_length_b 4.05362500
_cell_length_c 10.26771200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Cu3NiGe4
_chemical_formula_sum 'U2 Cu3 Ni1 Ge4'
_cell_volume 168.71776670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75231800 1
U U1 1 0.00000000 0.50000000 0.24768200 1
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1
Ge Ge6 1 0.00000000 0.50000000 0.87452200 1
Ge Ge7 1 0.50000000 0.00000000 0.36740200 1
Ge Ge8 1 0.50000000 0.00000000 0.12547800 1
Ge Ge9 1 0.00000000 0.50000000 0.63259800 1
|
# generated using pymatgen
data_U2Cu3NiGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05362500
_cell_length_b 4.05362500
_cell_length_c 10.26771200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Cu3NiGe4
_chemical_formula_sum 'U2 Cu3 Ni1 Ge4'
_cell_volume 168.71776670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75231800 1.0
U U1 1 0.00000000 0.50000000 0.24768200 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge6 1 0.00000000 0.50000000 0.87452200 1.0
Ge Ge7 1 0.50000000 0.00000000 0.36740200 1.0
Ge Ge8 1 0.50000000 0.00000000 0.12547800 1.0
Ge Ge9 1 0.00000000 0.50000000 0.63259800 1.0
|
[
[
2.0268125,
0,
7.7245845564160005
],
[
-1.2410647202984226e-16,
2.0268125,
2.5431274435840003
],
[
0,
0,
5.133856
],
[
0,
0,
0
],
[
2.0268125,
2.0268125,
5.133856
],
[
2.0268125,
2.0268125,
2.482129440596845e-16
],
[
-1.2410647202984226e-16,
2.0268125,
8.979340033664
],
[
2.0268125,
0,
3.772377924224
],
[
2.0268125,
0,
1.288371966336
],
[
-1.2410647202984226e-16,
2.0268125,
6.495334075775999
]
] |
[
[
4.053625,
0,
2.482129440596845e-16
],
[
-2.482129440596845e-16,
4.053625,
2.482129440596845e-16
],
[
0,
0,
10.267712
]
] |
[
92,
92,
29,
29,
29,
28,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.23629
| 0
| 0.007221
| 115
| 115
|
[
"Cu",
"Ge",
"Ni",
"U"
] |
mp-1104200
|
mp-1104200
|
Tb(CoGe)6
|
# generated using pymatgen
data_Tb(CoGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09890900
_cell_length_b 5.09890949
_cell_length_c 7.87833800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000332
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(CoGe)6
_chemical_formula_sum 'Tb1 Co6 Ge6'
_cell_volume 177.38618365
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.50000000 0.50000000 0.74908600 1
Co Co2 1 0.50000000 0.00000000 0.74908600 1
Co Co3 1 0.00000000 0.50000000 0.74908600 1
Co Co4 1 0.50000000 0.50000000 0.25091400 1
Co Co5 1 0.50000000 0.00000000 0.25091400 1
Co Co6 1 0.00000000 0.50000000 0.25091400 1
Ge Ge7 1 0.66666700 0.33333300 0.00000000 1
Ge Ge8 1 0.33333300 0.66666700 0.00000000 1
Ge Ge9 1 0.66666700 0.33333300 0.50000000 1
Ge Ge10 1 0.33333300 0.66666700 0.50000000 1
Ge Ge11 1 0.00000000 0.00000000 0.65511200 1
Ge Ge12 1 0.00000000 0.00000000 0.34488800 1
|
# generated using pymatgen
data_Tb(CoGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09890924
_cell_length_b 5.09890924
_cell_length_c 7.87833800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(CoGe)6
_chemical_formula_sum 'Tb1 Co6 Ge6'
_cell_volume 177.38618968
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.50000000 0.50000000 0.74908600 1.0
Co Co2 1 0.50000000 0.00000000 0.74908600 1.0
Co Co3 1 0.00000000 0.50000000 0.74908600 1.0
Co Co4 1 0.50000000 0.50000000 0.25091400 1.0
Co Co5 1 0.50000000 0.00000000 0.25091400 1.0
Co Co6 1 0.00000000 0.50000000 0.25091400 1.0
Ge Ge7 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge8 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge9 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge10 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge11 1 0.00000000 0.00000000 0.65511200 1.0
Ge Ge12 1 0.00000000 0.00000000 0.34488800 1.0
|
[
[
0,
0,
0
],
[
2.5494544945638298,
2.6554403282442495e-16,
1.9767853009320007
],
[
1.2747270022819026,
2.207892505812646,
1.9767853009320007
],
[
-1.274727492281927,
2.2078925058126457,
1.976785300932
],
[
2.5494544945638298,
2.6554403282442495e-16,
5.9015526990680005
],
[
1.2747270022819026,
2.207892505812646,
5.9015526990680005
],
[
-1.274727492281927,
2.2078925058126457,
5.901552699068
],
[
-3.2666668337377413e-7,
2.9438566744168613,
6.896132264268468e-16
],
[
2.5494543312304887,
1.4719283372084304,
7.878338000000001
],
[
-3.2666668337377413e-7,
2.9438566744168613,
3.939169000000001
],
[
2.5494543312304887,
1.4719283372084304,
3.939169000000001
],
[
0,
0,
2.7171442361439997
],
[
0,
0,
5.1611937638560015
]
] |
[
[
5.0989089891276596,
0,
1.4444033606734846e-15
],
[
-2.549454984563854,
4.4157850116252915,
3.1221815930352813e-16
],
[
0,
0,
7.878338
]
] |
[
65,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.343407
| 0
| 0.02726
| 191
| 191
|
[
"Co",
"Ge",
"Tb"
] |
mp-1217492
|
mp-1217492
|
TbNdCo4
|
# generated using pymatgen
data_TbNdCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13787323
_cell_length_b 5.13787323
_cell_length_c 5.13787323
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNdCo4
_chemical_formula_sum 'Tb1 Nd1 Co4'
_cell_volume 95.90365409
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.87549200 0.87549200 0.37352500 1
Co Co3 1 0.87549200 0.37352500 0.87549200 1
Co Co4 1 0.87549200 0.87549200 0.87549200 1
Co Co5 1 0.37352500 0.87549200 0.87549200 1
|
# generated using pymatgen
data_TbNdCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26605000
_cell_length_b 7.26605000
_cell_length_c 7.26605000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNdCo4
_chemical_formula_sum 'Tb4 Nd4 Co16'
_cell_volume 383.61461694
_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 0.25000000 0.25000000 1.0
Tb Tb1 1 0.75000000 0.75000000 0.75000000 1.0
Tb Tb2 1 0.25000000 0.25000000 0.75000000 1.0
Tb Tb3 1 0.25000000 0.75000000 0.25000000 1.0
Nd Nd4 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd5 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd6 1 0.50000000 0.00000000 0.00000000 1.0
Nd Nd7 1 0.50000000 0.50000000 0.50000000 1.0
Co Co8 1 0.87549167 0.87549167 0.12450833 1.0
Co Co9 1 0.62450833 0.62450833 0.12450833 1.0
Co Co10 1 0.87549167 0.62450833 0.37549167 1.0
Co Co11 1 0.62450833 0.87549167 0.37549167 1.0
Co Co12 1 0.87549167 0.37549167 0.62450833 1.0
Co Co13 1 0.62450833 0.12450833 0.62450833 1.0
Co Co14 1 0.87549167 0.12450833 0.87549167 1.0
Co Co15 1 0.62450833 0.37549167 0.87549167 1.0
Co Co16 1 0.37549167 0.87549167 0.62450833 1.0
Co Co17 1 0.12450833 0.62450833 0.62450833 1.0
Co Co18 1 0.37549167 0.62450833 0.87549167 1.0
Co Co19 1 0.12450833 0.87549167 0.87549167 1.0
Co Co20 1 0.37549167 0.37549167 0.12450833 1.0
Co Co21 1 0.12450833 0.12450833 0.12450833 1.0
Co Co22 1 0.37549167 0.12450833 0.37549167 1.0
Co Co23 1 0.12450833 0.37549167 0.37549167 1.0
|
[
[
4.449528738604008,
3.146291944151319,
7.706809845
],
[
2.9663524924026716,
2.0975279627675465,
5.13787323
],
[
1.4831792125538295,
2.6280976609495967,
2.568936615000001
],
[
0.7386736817768835,
0.5223180231765234,
1.279415209178296
],
[
2.972190274107721,
0.5223180231765243,
2.5689366150000006
],
[
0.7386736817768836,
0.5223180231765239,
3.8584580208217067
]
] |
[
[
4.449528738604009,
0,
2.5689366149999997
],
[
1.4831762462013358,
4.195055925535091,
2.568936615
],
[
0,
0,
5.13787323
]
] |
[
65,
60,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.071855
| 0
| 0.057024
| 216
| 216
|
[
"Co",
"Nd",
"Tb"
] |
mp-1216664
|
mp-1216664
|
TmAlFe
|
# generated using pymatgen
data_TmAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34470252
_cell_length_b 5.32762235
_cell_length_c 8.50855300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.89390137
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAlFe
_chemical_formula_sum 'Tm4 Al4 Fe4'
_cell_volume 210.04223479
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.66657700 0.33328400 0.56512000 1
Tm Tm1 1 0.32706000 0.66354700 0.44808500 1
Tm Tm2 1 0.32706000 0.66354700 0.05191500 1
Tm Tm3 1 0.66657700 0.33328400 0.93488000 1
Al Al4 1 0.67065000 0.83531800 0.75000000 1
Al Al5 1 0.83579800 0.67250000 0.25000000 1
Al Al6 1 0.83580200 0.16331400 0.25000000 1
Al Al7 1 0.32898200 0.16449900 0.25000000 1
Fe Fe8 1 0.01153900 0.00576400 0.51057300 1
Fe Fe9 1 0.01153900 0.00576400 0.98942700 1
Fe Fe10 1 0.15919600 0.32817000 0.75000000 1
Fe Fe11 1 0.15922000 0.83101000 0.75000000 1
|
# generated using pymatgen
data_TmAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32762235
_cell_length_b 9.26717760
_cell_length_c 8.50855300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAlFe
_chemical_formula_sum 'Tm8 Al8 Fe8'
_cell_volume 420.08447022
_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
Tm Tm0 1 0.00000000 0.66670700 0.18488000 1.0
Tm Tm1 1 0.50000000 0.83646550 0.30191500 1.0
Tm Tm2 1 0.50000000 0.83646550 0.69808500 1.0
Tm Tm3 1 0.00000000 0.66670700 0.81512000 1.0
Tm Tm4 1 0.50000000 0.16670700 0.18488000 1.0
Tm Tm5 1 0.00000000 0.33646550 0.30191500 1.0
Tm Tm6 1 0.00000000 0.33646550 0.69808500 1.0
Tm Tm7 1 0.50000000 0.16670700 0.81512000 1.0
Al Al8 1 0.50000000 0.66467050 0.00000000 1.0
Al Al9 1 0.74539450 0.58209650 0.50000000 1.0
Al Al10 1 0.25460550 0.58209650 0.50000000 1.0
Al Al11 1 0.00000000 0.83550450 0.50000000 1.0
Al Al12 1 0.00000000 0.16467050 0.00000000 1.0
Al Al13 1 0.24539450 0.08209650 0.50000000 1.0
Al Al14 1 0.75460550 0.08209650 0.50000000 1.0
Al Al15 1 0.50000000 0.33550450 0.50000000 1.0
Fe Fe16 1 0.00000000 0.99422600 0.23942700 1.0
Fe Fe17 1 0.00000000 0.99422600 0.76057300 1.0
Fe Fe18 1 0.75142350 0.92039750 0.00000000 1.0
Fe Fe19 1 0.24857650 0.92039750 0.00000000 1.0
Fe Fe20 1 0.50000000 0.49422600 0.23942700 1.0
Fe Fe21 1 0.50000000 0.49422600 0.76057300 1.0
Fe Fe22 1 0.25142350 0.42039750 0.00000000 1.0
Fe Fe23 1 0.74857650 0.42039750 0.00000000 1.0
|
[
[
1.8704271264398015e-7,
3.088643721706031,
4.80835347136
],
[
2.6637089340594176,
1.5154615530106421,
3.8125549710050004
],
[
2.6637089340594176,
1.5154615530106421,
0.4417215289950006
],
[
1.8704271264398015e-7,
3.088643721706031,
7.95447602864
],
[
2.6638245357507864,
3.1075163288894605,
6.38141475
],
[
-1.356447803957771,
3.8727442520735904,
2.127138250000001
],
[
1.356313565051287,
3.8727627864287912,
2.127138250000001
],
[
-0.000054360927322319384,
1.5243673106847277,
2.1271382500000002
],
[
0.000028890145788258303,
0.05346698116611569,
4.344237430869
],
[
0.000028890145788258303,
0.05346698116611569,
8.418592069130998
],
[
4.003318926197249,
0.7376488026450259,
6.38141475
],
[
1.3244412343349923,
0.7377600087762318,
6.381414749999999
]
] |
[
[
5.32762235,
0,
3.2622278289967e-16
],
[
-2.6638468606865184,
4.6335888002526815,
1.5140410777642683e-15
],
[
0,
0,
8.508553
]
] |
[
69,
69,
69,
69,
13,
13,
13,
13,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.323946
| 0
| 0.009049
| 38
| 38
|
[
"Al",
"Fe",
"Tm"
] |
mp-865446
|
mp-865446
|
Lu2AgHg
|
# generated using pymatgen
data_Lu2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10630657
_cell_length_b 5.10630657
_cell_length_c 5.10630657
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2AgHg
_chemical_formula_sum 'Lu2 Ag1 Hg1'
_cell_volume 94.14682033
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Lu2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22140800
_cell_length_b 7.22140800
_cell_length_c 7.22140800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2AgHg
_chemical_formula_sum 'Lu8 Ag4 Hg4'
_cell_volume 376.58728208
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu2 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu3 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu4 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu5 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu6 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.25000000 1.0
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
Hg Hg12 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.422191209131383,
3.126961391680338,
7.659459855
],
[
1.4740637363771276,
1.042320463893446,
2.553153284999999
],
[
2.948127472754256,
2.0846409277868916,
5.10630657
],
[
0,
0,
0
]
] |
[
[
4.422191209131382,
0,
2.5531532849999996
],
[
1.4740637363771285,
4.169281855573784,
2.5531532849999996
],
[
0,
0,
5.10630657
]
] |
[
71,
71,
47,
80
] |
[
1,
1,
1
] | -0.415121
| 0
| 0
| 225
| 225
|
[
"Lu",
"Ag",
"Hg"
] |
mp-28243
|
mp-28243
|
RbLiCl2
|
# generated using pymatgen
data_RbLiCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58950964
_cell_length_b 7.58950964
_cell_length_c 7.31856200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.02702119
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLiCl2
_chemical_formula_sum 'Rb2 Li2 Cl4'
_cell_volume 223.22094917
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37068900 0.62931100 0.25000000 1
Rb Rb1 1 0.62931100 0.37068900 0.75000000 1
Li Li2 1 0.10390600 0.89609400 0.25000000 1
Li Li3 1 0.89609400 0.10390600 0.75000000 1
Cl Cl4 1 0.69000000 0.31000000 0.25000000 1
Cl Cl5 1 0.31000000 0.69000000 0.75000000 1
Cl Cl6 1 0.00000000 0.00000000 0.00000000 1
Cl Cl7 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_RbLiCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18046400
_cell_length_b 14.59199599
_cell_length_c 7.31856200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLiCl2
_chemical_formula_sum 'Rb4 Li4 Cl8'
_cell_volume 446.44189793
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.62931100 0.25000000 1.0
Rb Rb1 1 0.50000000 0.87068900 0.75000000 1.0
Rb Rb2 1 0.50000000 0.12931100 0.25000000 1.0
Rb Rb3 1 0.00000000 0.37068900 0.75000000 1.0
Li Li4 1 0.00000000 0.89609400 0.25000000 1.0
Li Li5 1 0.50000000 0.60390600 0.75000000 1.0
Li Li6 1 0.50000000 0.39609400 0.25000000 1.0
Li Li7 1 0.00000000 0.10390600 0.75000000 1.0
Cl Cl8 1 0.50000000 0.81000000 0.25000000 1.0
Cl Cl9 1 0.00000000 0.69000000 0.75000000 1.0
Cl Cl10 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl11 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl12 1 0.00000000 0.31000000 0.25000000 1.0
Cl Cl13 1 0.50000000 0.19000000 0.75000000 1.0
Cl Cl14 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl15 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.4897218084265422,
1.8296405,
5.199904763969478
],
[
2.5290697079835542,
5.488921500000001,
1.2382604500711796
],
[
0.417576551304108,
1.8296405,
1.4575595833839494
],
[
3.601214965105988,
5.488921500000001,
4.980605630656709
],
[
2.772966146322966,
1.8296405,
2.0895860092880527
],
[
1.245825370087131,
5.488921500000001,
4.348579204752605
],
[
0,
0,
0
],
[
5.884572657631371e-16,
3.659281,
2.240663381915363e-16
]
] |
[
[
4.018791516410095,
0,
-1.151344425959343
],
[
1.1769145315262743e-15,
7.318562,
4.481326763830726e-16
],
[
0,
0,
7.58950964
]
] |
[
37,
37,
3,
3,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.188113
| 5.3916
| 0.002784
| 63
| 63
|
[
"Cl",
"Li",
"Rb"
] |
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