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-22594
|
mp-22594
|
Ba2LuIrO6
|
# generated using pymatgen
data_Ba2LuIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90521419
_cell_length_b 5.90521419
_cell_length_c 5.90521419
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LuIrO6
_chemical_formula_sum 'Ba2 Lu1 Ir1 O6'
_cell_volume 145.61025646
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Lu Lu2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.26115000 0.73885000 0.73885000 1
O O5 1 0.26115000 0.26115000 0.73885000 1
O O6 1 0.73885000 0.26115000 0.73885000 1
O O7 1 0.73885000 0.26115000 0.26115000 1
O O8 1 0.73885000 0.73885000 0.26115000 1
O O9 1 0.26115000 0.73885000 0.26115000 1
|
# generated using pymatgen
data_Ba2LuIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35123400
_cell_length_b 8.35123400
_cell_length_c 8.35123400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LuIrO6
_chemical_formula_sum 'Ba8 Lu4 Ir4 O24'
_cell_volume 582.44102505
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu8 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu9 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu10 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu11 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.73885000 0.00000000 1.0
O O17 1 0.76115000 0.50000000 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.23885000 1.0
O O19 1 0.00000000 0.26115000 0.00000000 1.0
O O20 1 0.73885000 0.00000000 0.00000000 1.0
O O21 1 0.00000000 0.50000000 0.76115000 1.0
O O22 1 0.00000000 0.23885000 0.50000000 1.0
O O23 1 0.76115000 0.00000000 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.73885000 1.0
O O25 1 0.00000000 0.76115000 0.50000000 1.0
O O26 1 0.73885000 0.50000000 0.50000000 1.0
O O27 1 0.00000000 0.00000000 0.26115000 1.0
O O28 1 0.50000000 0.73885000 0.50000000 1.0
O O29 1 0.26115000 0.50000000 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.73885000 1.0
O O31 1 0.50000000 0.26115000 0.50000000 1.0
O O32 1 0.23885000 0.00000000 0.50000000 1.0
O O33 1 0.50000000 0.50000000 0.26115000 1.0
O O34 1 0.50000000 0.23885000 0.00000000 1.0
O O35 1 0.26115000 0.00000000 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.23885000 1.0
O O37 1 0.50000000 0.76115000 0.00000000 1.0
O O38 1 0.23885000 0.50000000 0.00000000 1.0
O O39 1 0.50000000 0.00000000 0.76115000 1.0
|
[
[
1.7046885011094506,
1.2053967989452221,
2.952607095000001
],
[
5.114065503328347,
3.616190396835667,
8.857821285
],
[
0,
0,
0
],
[
3.409377002218899,
2.4107935978904442,
5.90521419
],
[
4.223706699198884,
1.2591574961781784,
7.3156745992814995
],
[
1.7807176082589309,
1.2591574961781788,
5.905214189999999
],
[
4.223706699198884,
1.2591574961781784,
4.494753780718501
],
[
2.5950473052389142,
3.5624296996027107,
4.4947537807185
],
[
5.038036396178867,
3.5624296996027107,
5.90521419
],
[
2.5950473052389142,
3.5624296996027107,
7.3156745992814995
]
] |
[
[
5.114065503328347,
0,
2.9526070949999994
],
[
1.7046885011094475,
4.82158719578089,
2.952607095
],
[
0,
0,
5.905214189999999
]
] |
[
56,
56,
71,
77,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.81677
| 0
| 0
| 225
| 225
|
[
"Ba",
"Ir",
"Lu",
"O"
] |
mp-1187629
|
mp-1187629
|
YbPaIr2
|
# generated using pymatgen
data_YbPaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83508303
_cell_length_b 4.83508303
_cell_length_c 4.83508303
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPaIr2
_chemical_formula_sum 'Yb1 Pa1 Ir2'
_cell_volume 79.92760726
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YbPaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83784000
_cell_length_b 6.83784000
_cell_length_c 6.83784000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPaIr2
_chemical_formula_sum 'Yb4 Pa4 Ir8'
_cell_volume 319.71042851
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Pa Pa4 1 0.00000000 0.50000000 0.00000000 1.0
Pa Pa5 1 0.00000000 0.00000000 0.50000000 1.0
Pa Pa6 1 0.50000000 0.50000000 0.50000000 1.0
Pa Pa7 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.7915364889246908,
1.9739143812483344,
4.835083029999999
],
[
4.187304733387036,
2.9608715718725014,
7.252624545
],
[
1.395768244462345,
0.9869571906241663,
2.417541514999999
]
] |
[
[
4.187304733387037,
0,
2.4175415150000004
],
[
1.3957682444623445,
3.947828762496669,
2.417541515
],
[
0,
0,
4.835083029999999
]
] |
[
70,
91,
77,
77
] |
[
1,
1,
1
] | -0.687467
| 0
| 0
| 225
| 225
|
[
"Ir",
"Pa",
"Yb"
] |
mp-1209887
|
mp-1209887
|
NbFeSi
|
# generated using pymatgen
data_NbFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68283800
_cell_length_b 6.23130900
_cell_length_c 7.13281600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFeSi
_chemical_formula_sum 'Nb4 Fe4 Si4'
_cell_volume 163.69029234
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.25000000 0.52429800 0.18205100 1
Nb Nb1 1 0.75000000 0.47570200 0.81794900 1
Nb Nb2 1 0.75000000 0.97570200 0.68205100 1
Nb Nb3 1 0.25000000 0.02429800 0.31794900 1
Fe Fe4 1 0.25000000 0.64096000 0.56025600 1
Fe Fe5 1 0.75000000 0.35904000 0.43974400 1
Fe Fe6 1 0.75000000 0.85904000 0.06025600 1
Fe Fe7 1 0.25000000 0.14096000 0.93974400 1
Si Si8 1 0.25000000 0.77171000 0.87781000 1
Si Si9 1 0.75000000 0.22829000 0.12219000 1
Si Si10 1 0.75000000 0.72829000 0.37781000 1
Si Si11 1 0.25000000 0.27171000 0.62219000 1
|
# generated using pymatgen
data_NbFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68283800
_cell_length_b 6.23130900
_cell_length_c 7.13281600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFeSi
_chemical_formula_sum 'Nb4 Fe4 Si4'
_cell_volume 163.69029234
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.25000000 0.52429800 0.81794900 1.0
Nb Nb1 1 0.75000000 0.47570200 0.18205100 1.0
Nb Nb2 1 0.75000000 0.97570200 0.31794900 1.0
Nb Nb3 1 0.25000000 0.02429800 0.68205100 1.0
Fe Fe4 1 0.25000000 0.64096000 0.43974400 1.0
Fe Fe5 1 0.75000000 0.35904000 0.56025600 1.0
Fe Fe6 1 0.75000000 0.85904000 0.93974400 1.0
Fe Fe7 1 0.25000000 0.14096000 0.06025600 1.0
Si Si8 1 0.25000000 0.77171000 0.12219000 1.0
Si Si9 1 0.75000000 0.22829000 0.87781000 1.0
Si Si10 1 0.75000000 0.72829000 0.62219000 1.0
Si Si11 1 0.25000000 0.27171000 0.37781000 1.0
|
[
[
0.9207094999999997,
3.2670628460820006,
1.298536285616
],
[
2.7621284999999998,
2.9642461539180003,
5.834279714384
],
[
2.7621284999999993,
6.079900653918,
4.864944285616001
],
[
0.9207095,
0.15140834608200002,
2.267871714384
],
[
0.9207094999999997,
3.9940198166400003,
3.9962029608960004
],
[
2.7621284999999998,
2.23728918336,
3.1366130391040006
],
[
2.7621284999999993,
5.35294368336,
0.4297949608960005
],
[
0.9207095,
0.8783653166400001,
6.703021039104001
],
[
0.9207094999999996,
4.8087634683900005,
6.26125721296
],
[
2.7621284999999998,
1.42254553161,
0.8715587870400002
],
[
2.7621284999999993,
4.538200031610001,
2.6948492129600004
],
[
0.9207094999999998,
1.6931089683900002,
4.437966787040001
]
] |
[
[
3.682838,
0,
2.25508788423912e-16
],
[
-3.8155763106740475e-16,
6.231309,
3.8155763106740475e-16
],
[
0,
0,
7.132816
]
] |
[
41,
41,
41,
41,
26,
26,
26,
26,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.581008
| 0
| 0
| 62
| 62
|
[
"Fe",
"Nb",
"Si"
] |
mp-1103670
|
mp-1103670
|
TbGaNi
|
# generated using pymatgen
data_TbGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32016200
_cell_length_b 6.86019400
_cell_length_c 7.34609800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGaNi
_chemical_formula_sum 'Tb4 Ga4 Ni4'
_cell_volume 217.71740416
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01941600 0.80035900 1
Tb Tb1 1 0.25000000 0.51941600 0.69964100 1
Tb Tb2 1 0.75000000 0.98058400 0.19964100 1
Tb Tb3 1 0.75000000 0.48058400 0.30035900 1
Ga Ga4 1 0.25000000 0.18250000 0.42031100 1
Ga Ga5 1 0.25000000 0.68250000 0.07968900 1
Ga Ga6 1 0.75000000 0.81750000 0.57968900 1
Ga Ga7 1 0.75000000 0.31750000 0.92031100 1
Ni Ni8 1 0.25000000 0.79457100 0.40814800 1
Ni Ni9 1 0.25000000 0.29457100 0.09185200 1
Ni Ni10 1 0.75000000 0.20542900 0.59185200 1
Ni Ni11 1 0.75000000 0.70542900 0.90814800 1
|
# generated using pymatgen
data_TbGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32016200
_cell_length_b 6.86019400
_cell_length_c 7.34609800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGaNi
_chemical_formula_sum 'Tb4 Ga4 Ni4'
_cell_volume 217.71740416
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01941600 0.19964100 1.0
Tb Tb1 1 0.25000000 0.51941600 0.30035900 1.0
Tb Tb2 1 0.75000000 0.98058400 0.80035900 1.0
Tb Tb3 1 0.75000000 0.48058400 0.69964100 1.0
Ga Ga4 1 0.25000000 0.18250000 0.57968900 1.0
Ga Ga5 1 0.25000000 0.68250000 0.92031100 1.0
Ga Ga6 1 0.75000000 0.81750000 0.42031100 1.0
Ga Ga7 1 0.75000000 0.31750000 0.07968900 1.0
Ni Ni8 1 0.25000000 0.79457100 0.59185200 1.0
Ni Ni9 1 0.25000000 0.29457100 0.90814800 1.0
Ni Ni10 1 0.75000000 0.20542900 0.40814800 1.0
Ni Ni11 1 0.75000000 0.70542900 0.09185200 1.0
|
[
[
1.0800405,
0.13319752670399998,
5.879515649182
],
[
1.0800404999999997,
3.563294526704,
5.139631350818
],
[
3.2401214999999994,
6.726996473296,
1.4665823508180007
],
[
3.2401215,
3.296899473296,
2.206466649182
],
[
1.0800405,
1.2519854049999999,
3.0876457964779997
],
[
1.0800404999999997,
4.682082405,
0.5854032035220003
],
[
3.2401214999999994,
5.608208595,
4.258452203522
],
[
3.2401215,
2.178111595,
6.760694796478
],
[
1.0800404999999995,
5.450911206774,
2.9982952065040003
],
[
1.0800404999999997,
2.0208142067740003,
0.6747537934960002
],
[
3.2401215,
1.409282793226,
4.347802793496
],
[
3.2401214999999994,
4.839379793226,
6.671344206504
]
] |
[
[
4.320162,
0,
2.645336282549014e-16
],
[
-4.2006573118149386e-16,
6.860194,
4.2006573118149386e-16
],
[
0,
0,
7.346098
]
] |
[
65,
65,
65,
65,
31,
31,
31,
31,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.631738
| 0
| 0
| 62
| 62
|
[
"Ga",
"Ni",
"Tb"
] |
mp-1106121
|
mp-1106121
|
Fe9Se8
|
# generated using pymatgen
data_Fe9Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19898900
_cell_length_b 7.19898900
_cell_length_c 6.06291100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe9Se8
_chemical_formula_sum 'Fe9 Se8'
_cell_volume 314.21304615
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.24275200 0.23215400 1
Fe Fe1 1 0.00000000 0.75724800 0.23215400 1
Fe Fe2 1 0.75724800 0.00000000 0.23215400 1
Fe Fe3 1 0.24275200 0.00000000 0.23215400 1
Fe Fe4 1 0.75142300 0.50000000 0.24932500 1
Fe Fe5 1 0.24857700 0.50000000 0.24932500 1
Fe Fe6 1 0.50000000 0.24857700 0.24932500 1
Fe Fe7 1 0.50000000 0.75142300 0.24932500 1
Fe Fe8 1 0.00000000 0.00000000 0.56309700 1
Se Se9 1 0.75228500 0.24771500 0.49328200 1
Se Se10 1 0.24771500 0.75228500 0.49328200 1
Se Se11 1 0.24771500 0.24771500 0.49328200 1
Se Se12 1 0.75228500 0.75228500 0.49328200 1
Se Se13 1 0.00000000 0.00000000 0.95785100 1
Se Se14 1 0.00000000 0.50000000 0.99863000 1
Se Se15 1 0.50000000 0.00000000 0.99863000 1
Se Se16 1 0.50000000 0.50000000 0.00934600 1
|
# generated using pymatgen
data_Fe9Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19898900
_cell_length_b 7.19898900
_cell_length_c 6.06291100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe9Se8
_chemical_formula_sum 'Fe9 Se8'
_cell_volume 314.21304615
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.24275200 0.00000000 0.23215400 1.0
Fe Fe1 1 0.75724800 0.00000000 0.23215400 1.0
Fe Fe2 1 0.00000000 0.75724800 0.23215400 1.0
Fe Fe3 1 0.00000000 0.24275200 0.23215400 1.0
Fe Fe4 1 0.50000000 0.75142300 0.24932500 1.0
Fe Fe5 1 0.50000000 0.24857700 0.24932500 1.0
Fe Fe6 1 0.24857700 0.50000000 0.24932500 1.0
Fe Fe7 1 0.75142300 0.50000000 0.24932500 1.0
Fe Fe8 1 0.00000000 0.00000000 0.56309700 1.0
Se Se9 1 0.24771500 0.75228500 0.49328200 1.0
Se Se10 1 0.75228500 0.24771500 0.49328200 1.0
Se Se11 1 0.24771500 0.24771500 0.49328200 1.0
Se Se12 1 0.75228500 0.75228500 0.49328200 1.0
Se Se13 1 0.00000000 0.00000000 0.95785100 1.0
Se Se14 1 0.50000000 0.00000000 0.99863000 1.0
Se Se15 1 0.00000000 0.50000000 0.99863000 1.0
Se Se16 1 0.50000000 0.50000000 0.00934600 1.0
|
[
[
1.4075290402939997,
1.4041354299110714e-34,
1.747568977728
],
[
1.4075290402939997,
5.5250297520523965e-33,
5.451420022272
],
[
1.4075290402939993,
5.451420022271999,
4.199895007493095e-16
],
[
1.4075290402939997,
1.7475689777279997,
1.9319403443833999e-16
],
[
1.5116352850749994,
5.409485911347,
3.5994945000000005
],
[
1.5116352850749997,
1.7895030886529997,
3.5994945
],
[
1.5116352850749994,
3.5994945,
1.7895030886530001
],
[
1.5116352850749994,
3.5994945,
5.409485911347
],
[
3.4140069953669996,
0,
2.0904763695714342e-16
],
[
2.9907248639019994,
5.415691439865,
1.7832975601350003
],
[
2.990724863902,
1.7832975601349998,
5.415691439865
],
[
2.9907248639019994,
1.7832975601349998,
1.783297560135
],
[
2.990724863901999,
5.415691439865,
5.415691439865
],
[
5.807365364261,
0,
3.555985702410718e-16
],
[
6.05460481193,
7.198989,
3.599494500000001
],
[
6.05460481193,
3.5994945,
5.91143091050287e-16
],
[
0.056663966205999776,
3.5994945,
3.5994945000000005
]
] |
[
[
6.062911,
0,
3.712462274832639e-16
],
[
-4.4081094179735024e-16,
7.198989,
4.4081094179735024e-16
],
[
0,
0,
7.198989
]
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.420308
| 0
| 0.057728
| 99
| 99
|
[
"Fe",
"Se"
] |
mp-1228298
|
mp-1228298
|
Ba3SrTl2Cu2HgO10
|
# generated using pymatgen
data_Ba3SrTl2Cu2HgO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.66580014
_cell_length_b 21.66580014
_cell_length_c 21.66580014
_cell_angle_alpha 169.67066164
_cell_angle_beta 169.67066164
_cell_angle_gamma 14.62781042
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SrTl2Cu2HgO10
_chemical_formula_sum 'Ba3 Sr1 Tl2 Cu2 Hg1 O10'
_cell_volume 326.96352384
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65843300 0.65843300 0.00000000 1
Ba Ba1 1 0.43032200 0.43032200 0.00000000 1
Ba Ba2 1 0.56861900 0.56861900 0.00000000 1
Sr Sr3 1 0.34446600 0.34446600 0.00000000 1
Tl Tl4 1 0.77768100 0.77768100 0.00000000 1
Tl Tl5 1 0.22417900 0.22417900 0.00000000 1
Cu Cu6 1 0.88385200 0.88385200 0.00000000 1
Cu Cu7 1 0.11405000 0.11405000 0.00000000 1
Hg Hg8 1 0.99980900 0.99980900 0.00000000 1
O O9 1 0.27268000 0.27268000 0.00000000 1
O O10 1 0.72875400 0.72875400 0.00000000 1
O O11 1 0.95292400 0.95292400 0.00000000 1
O O12 1 0.04657600 0.04657600 0.00000000 1
O O13 1 0.38488700 0.88488700 0.50000000 1
O O14 1 0.88488700 0.38488700 0.50000000 1
O O15 1 0.61290300 0.11290300 0.50000000 1
O O16 1 0.11290300 0.61290300 0.50000000 1
O O17 1 0.82534700 0.82534700 0.00000000 1
O O18 1 0.17672900 0.17672900 0.00000000 1
|
# generated using pymatgen
data_Ba3SrTl2Cu2HgO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90064400
_cell_length_b 3.90064400
_cell_length_c 42.97903600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SrTl2Cu2HgO10
_chemical_formula_sum 'Ba6 Sr2 Tl4 Cu4 Hg2 O20'
_cell_volume 653.92704791
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.15843300 1.0
Ba Ba1 1 0.00000000 0.00000000 0.43032200 1.0
Ba Ba2 1 0.50000000 0.50000000 0.06861900 1.0
Ba Ba3 1 0.00000000 0.00000000 0.65843300 1.0
Ba Ba4 1 0.50000000 0.50000000 0.93032200 1.0
Ba Ba5 1 0.00000000 0.00000000 0.56861900 1.0
Sr Sr6 1 0.00000000 0.00000000 0.34446600 1.0
Sr Sr7 1 0.50000000 0.50000000 0.84446600 1.0
Tl Tl8 1 0.50000000 0.50000000 0.27768100 1.0
Tl Tl9 1 0.00000000 0.00000000 0.22417900 1.0
Tl Tl10 1 0.00000000 0.00000000 0.77768100 1.0
Tl Tl11 1 0.50000000 0.50000000 0.72417900 1.0
Cu Cu12 1 0.50000000 0.50000000 0.38385200 1.0
Cu Cu13 1 0.00000000 0.00000000 0.11405000 1.0
Cu Cu14 1 0.00000000 0.00000000 0.88385200 1.0
Cu Cu15 1 0.50000000 0.50000000 0.61405000 1.0
Hg Hg16 1 0.50000000 0.50000000 0.49980900 1.0
Hg Hg17 1 0.00000000 0.00000000 0.99980900 1.0
O O18 1 0.00000000 0.00000000 0.27268000 1.0
O O19 1 0.50000000 0.50000000 0.22875400 1.0
O O20 1 0.50000000 0.50000000 0.45292400 1.0
O O21 1 0.00000000 0.00000000 0.04657600 1.0
O O22 1 0.00000000 0.50000000 0.38488700 1.0
O O23 1 0.50000000 0.00000000 0.38488700 1.0
O O24 1 0.50000000 0.00000000 0.11290300 1.0
O O25 1 0.00000000 0.50000000 0.11290300 1.0
O O26 1 0.50000000 0.50000000 0.32534700 1.0
O O27 1 0.00000000 0.00000000 0.17672900 1.0
O O28 1 0.50000000 0.50000000 0.77268000 1.0
O O29 1 0.00000000 0.00000000 0.72875400 1.0
O O30 1 0.00000000 0.00000000 0.95292400 1.0
O O31 1 0.50000000 0.50000000 0.54657600 1.0
O O32 1 0.50000000 0.00000000 0.88488700 1.0
O O33 1 0.00000000 0.50000000 0.88488700 1.0
O O34 1 0.00000000 0.50000000 0.61290300 1.0
O O35 1 0.50000000 0.00000000 0.61290300 1.0
O O36 1 0.00000000 0.00000000 0.82534700 1.0
O O37 1 0.50000000 0.50000000 0.67672900 1.0
|
[
[
2.536988922555068,
2.5578002708692096,
6.4027643047229965
],
[
1.658061104367098,
1.6716624594468688,
18.34434299159078
],
[
2.1909292276576964,
2.208901789888081,
2.574052731885133
],
[
1.3272518634346302,
1.3381395344784255,
14.684358347798412
],
[
2.996459901434994,
3.021040367736486,
11.486227880978022
],
[
0.8637775440621482,
0.870863257040866,
9.556602886935432
],
[
3.405544274327291,
3.4334805287831762,
16.012227573673695
],
[
0.4394427172049479,
0.4430475399814914,
4.861876265194268
],
[
3.852334797421847,
3.8839361499461194,
20.955397990886592
],
[
1.0506553277285855,
1.0592740307071726,
11.624168522517957
],
[
2.807940709635902,
2.8309747211895817,
9.400502146412833
],
[
3.6716835760614446,
3.7018030161273363,
18.95672136928525
],
[
0.17946062250361816,
0.1809327682786317,
1.9855041554378627
],
[
1.4671283206098253,
3.437501170640964,
16.231913927167465
],
[
3.4254007174979826,
1.4951621089071134,
16.231913927227858
],
[
2.3774271270002134,
0.4385918141738739,
4.637415425582984
],
[
0.41915473011205645,
2.380930875907725,
4.637415425522592
],
[
3.180120371038598,
3.206207435169698,
13.518198017380925
],
[
0.6809493377370734,
0.6865352800823235,
7.533840688044874
]
] |
[
[
3.8848077638541714,
0,
-0.3511299724943298
],
[
-0.03173702992214273,
3.884678123467702,
-0.3511299726151137
],
[
0,
0,
21.66580014
]
] |
[
56,
56,
56,
38,
81,
81,
29,
29,
80,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.869328
| 0
| 0.020037
| 107
| 107
|
[
"Ba",
"Cu",
"Hg",
"O",
"Sr",
"Tl"
] |
mp-773602
|
mp-773602
|
MnCo3O8
|
# generated using pymatgen
data_MnCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75216663
_cell_length_b 5.75216663
_cell_length_c 5.75216686
_cell_angle_alpha 59.64939365
_cell_angle_beta 59.64939365
_cell_angle_gamma 59.64938621
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCo3O8
_chemical_formula_sum 'Mn1 Co3 O8'
_cell_volume 133.50751852
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.00000000 1
Co Co2 1 0.00000000 0.50000000 0.50000000 1
Co Co3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.76335300 0.27285100 0.76335300 1
O O5 1 0.27285100 0.76335300 0.76335300 1
O O6 1 0.76335300 0.76335300 0.27285100 1
O O7 1 0.26726000 0.26726000 0.26726000 1
O O8 1 0.73274000 0.73274000 0.73274000 1
O O9 1 0.23664700 0.23664700 0.72714900 1
O O10 1 0.72714900 0.23664700 0.23664700 1
O O11 1 0.23664700 0.72714900 0.23664700 1
|
# generated using pymatgen
data_MnCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72165638
_cell_length_b 5.72165638
_cell_length_c 14.12709230
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCo3O8
_chemical_formula_sum 'Mn3 Co9 O24'
_cell_volume 400.52253734
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.66666667 0.33333333 0.33333333 1.0
Mn Mn2 1 0.33333333 0.66666667 0.66666667 1.0
Co Co3 1 0.50000000 0.00000000 0.00000000 1.0
Co Co4 1 0.00000000 0.50000000 0.00000000 1.0
Co Co5 1 0.50000000 0.50000000 0.00000000 1.0
Co Co6 1 0.16666667 0.33333333 0.33333333 1.0
Co Co7 1 0.66666667 0.83333333 0.33333333 1.0
Co Co8 1 0.16666667 0.83333333 0.33333333 1.0
Co Co9 1 0.83333333 0.66666667 0.66666667 1.0
Co Co10 1 0.33333333 0.16666667 0.66666667 1.0
Co Co11 1 0.83333333 0.16666667 0.66666667 1.0
O O12 1 0.83016733 0.16983267 0.93318567 1.0
O O13 1 0.33966533 0.16983267 0.93318567 1.0
O O14 1 0.83016733 0.66033467 0.93318567 1.0
O O15 1 0.33333333 0.66666667 0.93392667 1.0
O O16 1 0.00000000 0.00000000 0.73274000 1.0
O O17 1 0.50316600 0.00633200 0.73348100 1.0
O O18 1 0.99366800 0.49683400 0.73348100 1.0
O O19 1 0.50316600 0.49683400 0.73348100 1.0
O O20 1 0.49683400 0.50316600 0.26651900 1.0
O O21 1 0.00633200 0.50316600 0.26651900 1.0
O O22 1 0.49683400 0.99366800 0.26651900 1.0
O O23 1 0.00000000 0.00000000 0.26726000 1.0
O O24 1 0.66666667 0.33333333 0.06607333 1.0
O O25 1 0.16983267 0.33966533 0.06681433 1.0
O O26 1 0.66033467 0.83016733 0.06681433 1.0
O O27 1 0.16983267 0.83016733 0.06681433 1.0
O O28 1 0.16350067 0.83649933 0.59985233 1.0
O O29 1 0.67299867 0.83649933 0.59985233 1.0
O O30 1 0.16350067 0.32700133 0.59985233 1.0
O O31 1 0.66666667 0.33333333 0.60059333 1.0
O O32 1 0.33333333 0.66666667 0.39940667 1.0
O O33 1 0.83649933 0.67299867 0.40014767 1.0
O O34 1 0.32700133 0.16350067 0.40014767 1.0
O O35 1 0.83649933 0.16350067 0.40014767 1.0
|
[
[
0,
0,
0
],
[
3.315035039563198,
2.3379077274187496,
2.845654475275035
],
[
2.481914920818497,
8.223817896068442e-17,
1.4228272376375175
],
[
0.833120118744701,
2.3379077274187496,
1.4228272376375175
],
[
2.626315420128743,
3.5692977548965694,
4.101660131816873
],
[
4.243789716142345,
1.2758009226678666,
4.101660131816873
],
[
5.061083885111372,
3.5692977548965694,
5.497459343248226
],
[
1.7719525293473208,
1.2496584384598703,
2.661253745113212
],
[
4.858117549779076,
3.4261570163776294,
8.782222065436859
],
[
1.5689861940150243,
1.1065176999409296,
5.946016467301842
],
[
2.3862803629840514,
3.4000145321696333,
7.341815678733197
],
[
4.003754658997654,
1.1065176999409299,
7.341815678733197
]
] |
[
[
4.963829841636994,
0,
2.845654475275035
],
[
1.666240237489402,
4.675815454837499,
2.845654475275035
],
[
0,
0,
5.75216686
]
] |
[
25,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.240555
| 0
| 0.021501
| 166
| 166
|
[
"Mn",
"Co",
"O"
] |
mp-1226310
|
mp-1226310
|
CrFeB2
|
# generated using pymatgen
data_CrFeB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93763500
_cell_length_b 4.11291400
_cell_length_c 5.49128000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFeB2
_chemical_formula_sum 'Cr2 Fe2 B4'
_cell_volume 66.34696352
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12606100 0.67968500 1
Cr Cr1 1 0.00000000 0.87393900 0.17968500 1
Fe Fe2 1 0.50000000 0.36423700 0.32113800 1
Fe Fe3 1 0.50000000 0.63576300 0.82113800 1
B B4 1 0.00000000 0.62838200 0.53436900 1
B B5 1 0.00000000 0.37161800 0.03436900 1
B B6 1 0.50000000 0.85621000 0.46480900 1
B B7 1 0.50000000 0.14379000 0.96480900 1
|
# generated using pymatgen
data_CrFeB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93763500
_cell_length_b 4.11291400
_cell_length_c 5.49128000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFeB2
_chemical_formula_sum 'Cr2 Fe2 B4'
_cell_volume 66.34696352
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12606100 0.67968500 1.0
Cr Cr1 1 0.00000000 0.87393900 0.17968500 1.0
Fe Fe2 1 0.50000000 0.36423700 0.32113800 1.0
Fe Fe3 1 0.50000000 0.63576300 0.82113800 1.0
B B4 1 0.00000000 0.62838200 0.53436900 1.0
B B5 1 0.00000000 0.37161800 0.03436900 1.0
B B6 1 0.50000000 0.85621000 0.46480900 1.0
B B7 1 0.50000000 0.14379000 0.96480900 1.0
|
[
[
-3.1747624325434594e-17,
0.518478051754,
3.7323406467999996
],
[
-2.2009572393798225e-16,
3.594435948246,
0.9867006468000002
],
[
1.4688175,
1.498075456618,
1.76345867664
],
[
1.4688174999999999,
2.614838543382,
4.50909867664
],
[
-1.582538268684624e-16,
2.5844811251479998,
2.93436980232
],
[
-9.358952139495444e-17,
1.528432874852,
0.18872980232000006
],
[
1.4688174999999999,
3.52151809594,
2.5523963655200004
],
[
1.4688175,
0.59139590406,
5.29803636552
]
] |
[
[
2.937635,
0,
1.7987826499066175e-16
],
[
-2.5184334826341684e-16,
4.112914,
2.5184334826341684e-16
],
[
0,
0,
5.49128
]
] |
[
24,
24,
26,
26,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.414063
| 0
| 0.040125
| 26
| 26
|
[
"B",
"Cr",
"Fe"
] |
mp-1025025
|
mp-1025025
|
ThCoSi
|
# generated using pymatgen
data_ThCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46212398
_cell_length_b 7.46212398
_cell_length_c 7.46212398
_cell_angle_alpha 148.02969890
_cell_angle_beta 148.02969890
_cell_angle_gamma 45.84152622
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCoSi
_chemical_formula_sum 'Th2 Co2 Si2'
_cell_volume 116.09636119
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57720400 0.57720400 0.00000000 1
Th Th1 1 0.32720400 0.82720400 0.50000000 1
Co Co2 1 0.17022500 0.17022500 0.00000000 1
Co Co3 1 0.92022500 0.42022500 0.50000000 1
Si Si4 1 0.99957100 0.99957100 0.00000000 1
Si Si5 1 0.74957100 0.24957100 0.50000000 1
|
# generated using pymatgen
data_ThCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10996200
_cell_length_b 4.10996200
_cell_length_c 13.74589400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCoSi
_chemical_formula_sum 'Th4 Co4 Si4'
_cell_volume 232.19272248
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.00000000 0.07720400 1.0
Th Th1 1 0.00000000 0.00000000 0.32720400 1.0
Th Th2 1 0.00000000 0.50000000 0.57720400 1.0
Th Th3 1 0.50000000 0.50000000 0.82720400 1.0
Co Co4 1 0.00000000 0.50000000 0.17022500 1.0
Co Co5 1 0.50000000 0.50000000 0.42022500 1.0
Co Co6 1 0.50000000 0.00000000 0.67022500 1.0
Co Co7 1 0.00000000 0.00000000 0.92022500 1.0
Si Si8 1 0.50000000 0.00000000 0.49957100 1.0
Si Si9 1 0.50000000 0.50000000 0.24957100 1.0
Si Si10 1 0.00000000 0.50000000 0.99957100 1.0
Si Si11 1 0.00000000 0.00000000 0.74957100 1.0
|
[
[
2.093410081002034,
2.272865710666566,
-0.15438785151271237
],
[
1.0245916878210568,
3.25729483393432,
3.576674138342925
],
[
0.6173739804966203,
0.6702977900330145,
2.1551468501114823
],
[
3.4995981028496357,
1.6547269133007698,
4.754373742944881
],
[
3.6252555562284465,
3.9360272126954934,
5.193022397516728
],
[
2.8806682202373857,
0.9827398428922279,
2.5937955049720514
]
] |
[
[
3.951042515533992,
0,
-1.1318350970222402
],
[
-0.3242310571899163,
3.9377164930710205,
-1.1318350975996867
],
[
0,
0,
7.46212398
]
] |
[
90,
90,
27,
27,
14,
14
] |
[
1,
1,
1
] | -0.685268
| 0
| 0
| 109
| 109
|
[
"Co",
"Si",
"Th"
] |
mp-22023
|
mp-22023
|
Pb3SO6
|
# generated using pymatgen
data_Pb3SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88815000
_cell_length_b 7.36357200
_cell_length_c 8.33041138
_cell_angle_alpha 75.96219349
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb3SO6
_chemical_formula_sum 'Pb6 S2 O12'
_cell_volume 350.40187369
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.25000000 0.76092800 0.84269000 1
Pb Pb1 1 0.75000000 0.23907200 0.15731000 1
Pb Pb2 1 0.25000000 0.39256200 0.41401800 1
Pb Pb3 1 0.75000000 0.60743800 0.58598200 1
Pb Pb4 1 0.25000000 0.92250500 0.37780400 1
Pb Pb5 1 0.75000000 0.07749500 0.62219600 1
S S6 1 0.25000000 0.29366700 0.85716600 1
S S7 1 0.75000000 0.70633300 0.14283400 1
O O8 1 0.50053700 0.82211300 0.62115400 1
O O9 1 0.00053700 0.17788700 0.37884600 1
O O10 1 0.49946300 0.17788700 0.37884600 1
O O11 1 0.99946300 0.82211300 0.62115400 1
O O12 1 0.25000000 0.18388100 0.72509700 1
O O13 1 0.75000000 0.81611900 0.27490300 1
O O14 1 0.25000000 0.16245600 0.02227400 1
O O15 1 0.75000000 0.83754400 0.97772600 1
O O16 1 0.54450100 0.58150000 0.16499300 1
O O17 1 0.04450100 0.41850000 0.83500700 1
O O18 1 0.45549900 0.41850000 0.83500700 1
O O19 1 0.95549900 0.58150000 0.16499300 1
|
# generated using pymatgen
data_Pb3SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36357200
_cell_length_b 5.88815000
_cell_length_c 8.33041138
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.03780651
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb3SO6
_chemical_formula_sum 'Pb6 S2 O12'
_cell_volume 350.40187381
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.23907200 0.75000000 0.84269000 1.0
Pb Pb1 1 0.76092800 0.25000000 0.15731000 1.0
Pb Pb2 1 0.60743800 0.75000000 0.41401800 1.0
Pb Pb3 1 0.39256200 0.25000000 0.58598200 1.0
Pb Pb4 1 0.07749500 0.75000000 0.37780400 1.0
Pb Pb5 1 0.92250500 0.25000000 0.62219600 1.0
S S6 1 0.70633300 0.75000000 0.85716600 1.0
S S7 1 0.29366700 0.25000000 0.14283400 1.0
O O8 1 0.17788700 0.49946300 0.62115400 1.0
O O9 1 0.82211300 0.99946300 0.37884600 1.0
O O10 1 0.82211300 0.50053700 0.37884600 1.0
O O11 1 0.17788700 0.00053700 0.62115400 1.0
O O12 1 0.81611900 0.75000000 0.72509700 1.0
O O13 1 0.18388100 0.25000000 0.27490300 1.0
O O14 1 0.83754400 0.75000000 0.02227400 1.0
O O15 1 0.16245600 0.25000000 0.97772600 1.0
O O16 1 0.41850000 0.45549900 0.16499300 1.0
O O17 1 0.58150000 0.95549900 0.83500700 1.0
O O18 1 0.58150000 0.54450100 0.83500700 1.0
O O19 1 0.41850000 0.04450100 0.16499300 1.0
|
[
[
4.4161125000000006,
1.7078503809349923,
6.592942267779218
],
[
1.4720374999999992,
5.435815045944746,
-0.04865430680353644
],
[
4.4161125000000006,
4.339333839572974,
2.363981021319546
],
[
1.4720374999999992,
2.8043315873067636,
4.180306939656136
],
[
4.4161125000000006,
0.5535983522560451,
3.00884710665223
],
[
1.472037499999999,
6.590067074623693,
3.53544085432345
],
[
4.4161125000000006,
5.045806631964246,
5.878947488019376
],
[
1.4720374999999992,
2.097858794915492,
0.6653404729563054
],
[
2.9409130634499996,
1.2707652117913562,
4.8567402136925395
],
[
5.884988063450001,
5.872900215088382,
1.6875477472831406
],
[
2.94723693655,
5.872900215088382,
1.687547747283141
],
[
0.003161936549998672,
1.2707652117913562,
4.8567402136925395
],
[
4.4161125000000006,
5.830081084519665,
4.582667041793152
],
[
1.4720374999999988,
1.3135843423600737,
1.9616209191825293
],
[
4.4161125000000006,
5.983134116290564,
-1.310405369785183
],
[
1.4720374999999988,
1.160531310589175,
7.854693330760864
],
[
2.6820464368500008,
2.989623981149171,
0.6269669139586627
],
[
5.62612143685,
4.154041445730567,
5.917321047017018
],
[
3.2061035631499992,
4.154041445730567,
5.917321047017018
],
[
0.26202856314999995,
2.989623981149171,
0.6269669139586628
]
] |
[
[
5.88815,
0,
3.6054520251997444e-16
],
[
-4.374233499603941e-16,
7.143665426879738,
-1.7861234190243178
],
[
0,
0,
8.33041138
]
] |
[
82,
82,
82,
82,
82,
82,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.80657
| 2.9588
| 0.006725
| 11
| 11
|
[
"O",
"Pb",
"S"
] |
mp-1078690
|
mp-1078690
|
YbCdGe
|
# generated using pymatgen
data_YbCdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29567038
_cell_length_b 7.29567038
_cell_length_c 4.44690000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000347
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCdGe
_chemical_formula_sum 'Yb3 Cd3 Ge3'
_cell_volume 204.98325666
_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
Yb Yb0 1 0.42160500 0.42160500 0.50000000 1
Yb Yb1 1 0.57839500 0.00000000 0.50000000 1
Yb Yb2 1 0.00000000 0.57839500 0.50000000 1
Cd Cd3 1 0.74437400 0.74437400 0.00000000 1
Cd Cd4 1 0.25562600 0.00000000 0.00000000 1
Cd Cd5 1 0.00000000 0.25562600 0.00000000 1
Ge Ge6 1 0.66666700 0.33333300 0.00000000 1
Ge Ge7 1 0.33333300 0.66666700 0.00000000 1
Ge Ge8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_YbCdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29567038
_cell_length_b 7.29567038
_cell_length_c 4.44690000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCdGe
_chemical_formula_sum 'Yb3 Cd3 Ge3'
_cell_volume 204.98326366
_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
Yb Yb0 1 0.42160500 0.42160500 0.50000000 1.0
Yb Yb1 1 0.57839500 0.00000000 0.50000000 1.0
Yb Yb2 1 0.00000000 0.57839500 0.50000000 1.0
Cd Cd3 1 0.74437400 0.74437400 0.00000000 1.0
Cd Cd4 1 0.25562600 0.00000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.25562600 0.00000000 1.0
Ge Ge6 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge7 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.2234500000000015,
3.6544359179169708,
-2.1098894133967168
],
[
2.223450000000001,
2.6637997478771167,
1.5379457166074584
],
[
2.2234500000000024,
6.318235665794086,
0.5719444620909407
],
[
6.183541636501662e-16,
1.6151053103042794,
-0.9324814204634363
],
[
4.446900000000002,
4.703130355489808,
2.7153539565563976
],
[
4.446900000000003,
6.318235665794087,
-1.7828717707912791
],
[
4.446900000000001,
2.106078555264696,
3.6478353175502813
],
[
4.446900000000002,
4.212157110529392,
2.5510055994834266e-7
],
[
2.22345,
0,
1.3614704627820914e-16
]
] |
[
[
4.4469,
0,
2.722940925564183e-16
],
[
2.4189799302503116e-15,
6.318235665794087,
-3.64783480734916
],
[
0,
0,
7.295670380000001
]
] |
[
70,
70,
70,
48,
48,
48,
32,
32,
32
] |
[
1,
1,
1
] | -0.5501
| 0
| 0
| 189
| 189
|
[
"Cd",
"Ge",
"Yb"
] |
mp-1095603
|
mp-1095603
|
YAsSe
|
# generated using pymatgen
data_YAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91270300
_cell_length_b 3.94029400
_cell_length_c 17.65846500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAsSe
_chemical_formula_sum 'Y4 As4 Se4'
_cell_volume 272.24408933
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.24056800 0.86088600 1
Y Y1 1 0.75000000 0.25943200 0.36088600 1
Y Y2 1 0.25000000 0.75943200 0.13911400 1
Y Y3 1 0.25000000 0.74056800 0.63911400 1
As As4 1 0.25000000 0.21564200 0.50120300 1
As As5 1 0.25000000 0.28435800 0.00120300 1
As As6 1 0.75000000 0.78435800 0.49879700 1
As As7 1 0.75000000 0.71564200 0.99879700 1
Se Se8 1 0.75000000 0.24268200 0.68780800 1
Se Se9 1 0.75000000 0.25731800 0.18780800 1
Se Se10 1 0.25000000 0.75731800 0.31219200 1
Se Se11 1 0.25000000 0.74268200 0.81219200 1
|
# generated using pymatgen
data_YAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91270300
_cell_length_b 3.94029400
_cell_length_c 17.65846500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAsSe
_chemical_formula_sum 'Y4 As4 Se4'
_cell_volume 272.24408933
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.24056800 0.86088600 1.0
Y Y1 1 0.75000000 0.25943200 0.36088600 1.0
Y Y2 1 0.25000000 0.75943200 0.13911400 1.0
Y Y3 1 0.25000000 0.74056800 0.63911400 1.0
As As4 1 0.25000000 0.21564200 0.50120300 1.0
As As5 1 0.25000000 0.28435800 0.00120300 1.0
As As6 1 0.75000000 0.78435800 0.49879700 1.0
As As7 1 0.75000000 0.71564200 0.99879700 1.0
Se Se8 1 0.75000000 0.24268200 0.68780800 1.0
Se Se9 1 0.75000000 0.25731800 0.18780800 1.0
Se Se10 1 0.25000000 0.75731800 0.31219200 1.0
Se Se11 1 0.25000000 0.74268200 0.81219200 1.0
|
[
[
2.93452725,
0.9479086469920001,
15.20192529999
],
[
2.93452725,
1.022238353008,
6.37269279999
],
[
0.9781757499999998,
2.9923853530080002,
2.45653970001
],
[
0.9781757499999998,
2.9180556469920003,
11.28577220001
],
[
0.97817575,
0.849692878748,
8.850475633395
],
[
0.9781757499999999,
1.120454121252,
0.02124313339500013
],
[
2.93452725,
3.090601121252,
8.807989366605
],
[
2.93452725,
2.819839878748,
17.637221866605
],
[
2.93452725,
0.9562384285080001,
12.14563349472
],
[
2.93452725,
1.013908571492,
3.3164009947200004
],
[
0.9781757499999998,
2.9840555714920005,
5.51283150528
],
[
0.9781757499999998,
2.926385428508,
14.342064005280001
]
] |
[
[
3.912703,
0,
2.3958396024821234e-16
],
[
-2.4127342173997605e-16,
3.940294,
2.4127342173997605e-16
],
[
0,
0,
17.658465
]
] |
[
39,
39,
39,
39,
33,
33,
33,
33,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.594741
| 0.5105
| 0
| 62
| 62
|
[
"As",
"Se",
"Y"
] |
mp-29646
|
mp-29646
|
HfAs2
|
# generated using pymatgen
data_HfAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70935300
_cell_length_b 6.82987400
_cell_length_c 9.02956200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAs2
_chemical_formula_sum 'Hf4 As8'
_cell_volume 228.75865844
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.77197800 0.16188800 1
Hf Hf1 1 0.75000000 0.22802200 0.83811200 1
Hf Hf2 1 0.25000000 0.27197800 0.33811200 1
Hf Hf3 1 0.75000000 0.72802200 0.66188800 1
As As4 1 0.25000000 0.91954400 0.85265200 1
As As5 1 0.75000000 0.08045600 0.14734800 1
As As6 1 0.25000000 0.41954400 0.64734800 1
As As7 1 0.75000000 0.58045600 0.35265200 1
As As8 1 0.75000000 0.62048700 0.95742200 1
As As9 1 0.25000000 0.37951300 0.04257800 1
As As10 1 0.75000000 0.12048700 0.54257800 1
As As11 1 0.25000000 0.87951300 0.45742200 1
|
# generated using pymatgen
data_HfAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70935300
_cell_length_b 6.82987400
_cell_length_c 9.02956200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAs2
_chemical_formula_sum 'Hf4 As8'
_cell_volume 228.75865844
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.27197800 0.66188800 1.0
Hf Hf1 1 0.75000000 0.72802200 0.33811200 1.0
Hf Hf2 1 0.25000000 0.77197800 0.83811200 1.0
Hf Hf3 1 0.75000000 0.22802200 0.16188800 1.0
As As4 1 0.25000000 0.41954400 0.35265200 1.0
As As5 1 0.75000000 0.58045600 0.64734800 1.0
As As6 1 0.25000000 0.91954400 0.14734800 1.0
As As7 1 0.75000000 0.08045600 0.85265200 1.0
As As8 1 0.75000000 0.12048700 0.45742200 1.0
As As9 1 0.25000000 0.87951300 0.54257800 1.0
As As10 1 0.75000000 0.62048700 0.04257800 1.0
As As11 1 0.25000000 0.37951300 0.95742200 1.0
|
[
[
0.9273382499999997,
5.272512470772001,
1.4617777330560005
],
[
2.78201475,
1.557361529228,
7.567784266944
],
[
0.9273382499999999,
1.857575470772,
3.0530032669440006
],
[
2.7820147499999996,
4.9722985292279995,
5.976558733056001
],
[
0.9273382499999997,
6.280369657456,
7.699074098424
],
[
2.78201475,
0.549504342544,
1.3304879015760003
],
[
0.9273382499999998,
2.865432657456,
5.845268901576
],
[
2.7820147499999996,
3.964441342544,
3.1842930984240008
],
[
2.7820147499999996,
4.237848028638,
8.645101309164001
],
[
0.9273382499999999,
2.592025971362,
0.3844606908360002
],
[
2.78201475,
0.822911028638,
4.899241690836001
],
[
0.9273382499999997,
6.006962971362,
4.130320309164
]
] |
[
[
3.709353,
0,
2.271323639178816e-16
],
[
-4.182091666339865e-16,
6.829874,
4.182091666339865e-16
],
[
0,
0,
9.029562
]
] |
[
72,
72,
72,
72,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.752781
| 0
| 0
| 62
| 62
|
[
"Hf",
"As"
] |
mp-1186645
|
mp-1186645
|
PmSmRu2
|
# generated using pymatgen
data_PmSmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91907883
_cell_length_b 4.91907883
_cell_length_c 4.91907883
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmSmRu2
_chemical_formula_sum 'Pm1 Sm1 Ru2'
_cell_volume 84.16593454
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.50000000 0.50000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PmSmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95662800
_cell_length_b 6.95662800
_cell_length_c 6.95662800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmSmRu2
_chemical_formula_sum 'Pm4 Sm4 Ru8'
_cell_volume 336.66373754
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm4 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm6 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.8400314866654894,
2.00820552300448,
4.91907883
],
[
0,
0,
0
],
[
4.260047229998234,
3.0123082845067195,
7.378618245
],
[
1.4200157433327447,
1.0041027615022398,
2.459539414999999
]
] |
[
[
4.260047229998234,
0,
2.4595394150000005
],
[
1.4200157433327447,
4.016411046008959,
2.4595394150000005
],
[
0,
0,
4.91907883
]
] |
[
61,
62,
44,
44
] |
[
1,
1,
1
] | -0.141774
| 0
| 0.023387
| 225
| 225
|
[
"Pm",
"Ru",
"Sm"
] |
mp-12384
|
mp-12384
|
NaEr(PS3)2
|
# generated using pymatgen
data_NaEr(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99970100
_cell_length_b 7.18350636
_cell_length_c 9.17673104
_cell_angle_alpha 86.55022687
_cell_angle_beta 87.95477629
_cell_angle_gamma 87.71729776
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEr(PS3)2
_chemical_formula_sum 'Na2 Er2 P4 S12'
_cell_volume 459.96994889
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47172700 0.39715700 0.27899200 1
Na Na1 1 0.52827300 0.60284300 0.72100800 1
Er Er2 1 0.97838800 0.11795600 0.74771400 1
Er Er3 1 0.02161200 0.88204400 0.25228600 1
P P4 1 0.35055000 0.96181500 0.97276700 1
P P5 1 0.64945000 0.03818500 0.02723300 1
P P6 1 0.93483700 0.39302500 0.43515200 1
P P7 1 0.06516300 0.60697500 0.56484800 1
S S8 1 0.12776700 0.47561600 0.75900400 1
S S9 1 0.83475400 0.83713700 0.95048000 1
S S10 1 0.29036100 0.70163100 0.43878200 1
S S11 1 0.87223300 0.52438400 0.24099600 1
S S12 1 0.85920500 0.81862200 0.56187900 1
S S13 1 0.70963900 0.29836900 0.56121800 1
S S14 1 0.14079500 0.18137800 0.43812100 1
S S15 1 0.34779300 0.96738800 0.75111600 1
S S16 1 0.29900800 0.71223700 0.07579900 1
S S17 1 0.70099200 0.28776300 0.92420100 1
S S18 1 0.65220700 0.03261200 0.24888400 1
S S19 1 0.16524600 0.16286300 0.04952000 1
|
# generated using pymatgen
data_NaEr(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99970100
_cell_length_b 7.18350636
_cell_length_c 9.17673104
_cell_angle_alpha 86.55022687
_cell_angle_beta 87.95477629
_cell_angle_gamma 87.71729776
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEr(PS3)2
_chemical_formula_sum 'Na2 Er2 P4 S12'
_cell_volume 459.96994905
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47172700 0.39715700 0.27899200 1.0
Na Na1 1 0.52827300 0.60284300 0.72100800 1.0
Er Er2 1 0.97838800 0.11795600 0.74771400 1.0
Er Er3 1 0.02161200 0.88204400 0.25228600 1.0
P P4 1 0.35055000 0.96181500 0.97276700 1.0
P P5 1 0.64945000 0.03818500 0.02723300 1.0
P P6 1 0.93483700 0.39302500 0.43515200 1.0
P P7 1 0.06516300 0.60697500 0.56484800 1.0
S S8 1 0.12776700 0.47561600 0.75900400 1.0
S S9 1 0.83475400 0.83713700 0.95048000 1.0
S S10 1 0.29036100 0.70163100 0.43878200 1.0
S S11 1 0.87223300 0.52438400 0.24099600 1.0
S S12 1 0.85920500 0.81862200 0.56187900 1.0
S S13 1 0.70963900 0.29836900 0.56121800 1.0
S S14 1 0.14079500 0.18137800 0.43812100 1.0
S S15 1 0.34779300 0.96738800 0.75111600 1.0
S S16 1 0.29900800 0.71223700 0.07579900 1.0
S S17 1 0.70099200 0.28776300 0.92420100 1.0
S S18 1 0.65220700 0.03261200 0.24888400 1.0
S S19 1 0.16524600 0.16286300 0.04952000 1.0
|
[
[
3.4074208525740763,
2.845777461133859,
2.849749339654942
],
[
3.8586871560437976,
4.319594069857309,
7.0090460965364585
],
[
6.876011080678636,
0.8451985643095943,
7.1569662122542494
],
[
0.3900969279392384,
6.320172966681574,
2.7018292239371515
],
[
2.712705087479407,
6.89176181908027,
9.43014232022468
],
[
4.553402921138466,
0.2736097119108977,
0.42865311596671973
],
[
6.645868145915293,
2.8161701459678037,
4.396689916358203
],
[
0.620239862702581,
4.349201385023364,
5.462105519833198
],
[
1.0225893003067614,
3.4079653460838952,
7.2026810232793785
],
[
6.066058198380092,
5.9983976273393536,
9.29268537010368
],
[
2.221193460476271,
5.027446792660864,
4.402403600367286
],
[
6.243518708311113,
3.757406184907272,
2.6561144129120224
],
[
6.232083775367339,
5.865730773443052,
5.724703317211875
],
[
5.044914548141603,
2.137924738330304,
5.456391835824115
],
[
1.0340242332505363,
1.2996407575481161,
4.134092118979526
],
[
2.6949287417463164,
6.931694434622484,
7.397830957031178
],
[
2.284554122983503,
5.103442723118556,
1.07815083940341
],
[
4.981553885634371,
2.0619288078726115,
8.78064459678799
],
[
4.571179266871558,
0.23367709636868397,
2.4609644791602228
],
[
1.2000498102377823,
1.1669739036518145,
0.5661100660877202
]
] |
[
[
6.995241976604898,
0,
0.24980748216539655
],
[
0.2708660320129759,
7.165371530991168,
0.4322569140260041
],
[
0,
0,
9.17673104
]
] |
[
11,
11,
68,
68,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.205766
| 2.6058
| 0
| 2
| 2
|
[
"Er",
"Na",
"P",
"S"
] |
mp-3275
|
mp-3275
|
PrFeSi2
|
# generated using pymatgen
data_PrFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77685323
_cell_length_b 8.77685323
_cell_length_c 4.03325500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.79666618
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrFeSi2
_chemical_formula_sum 'Pr2 Fe2 Si4'
_cell_volume 142.03382111
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10741200 0.89258800 0.25000000 1
Pr Pr1 1 0.89258800 0.10741200 0.75000000 1
Fe Fe2 1 0.25032900 0.74967100 0.75000000 1
Fe Fe3 1 0.74967100 0.25032900 0.25000000 1
Si Si4 1 0.31000900 0.68999100 0.25000000 1
Si Si5 1 0.68999100 0.31000900 0.75000000 1
Si Si6 1 0.53791000 0.46209000 0.75000000 1
Si Si7 1 0.46209000 0.53791000 0.25000000 1
|
# generated using pymatgen
data_PrFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12811200
_cell_length_b 17.06139800
_cell_length_c 4.03325500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrFeSi2
_chemical_formula_sum 'Pr4 Fe4 Si8'
_cell_volume 284.06764226
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.39258800 0.75000000 1.0
Pr Pr1 1 0.00000000 0.10741200 0.25000000 1.0
Pr Pr2 1 0.00000000 0.89258800 0.75000000 1.0
Pr Pr3 1 0.50000000 0.60741200 0.25000000 1.0
Fe Fe4 1 0.50000000 0.24967100 0.25000000 1.0
Fe Fe5 1 0.00000000 0.25032900 0.75000000 1.0
Fe Fe6 1 0.00000000 0.74967100 0.25000000 1.0
Fe Fe7 1 0.50000000 0.75032900 0.75000000 1.0
Si Si8 1 0.50000000 0.18999100 0.75000000 1.0
Si Si9 1 0.00000000 0.31000900 0.25000000 1.0
Si Si10 1 0.00000000 0.46209000 0.25000000 1.0
Si Si11 1 0.50000000 0.03791000 0.75000000 1.0
Si Si12 1 0.00000000 0.68999100 0.75000000 1.0
Si Si13 1 0.50000000 0.81000900 0.25000000 1.0
Si Si14 1 0.50000000 0.96209000 0.25000000 1.0
Si Si15 1 0.00000000 0.53791000 0.75000000 1.0
|
[
[
3.02494125,
3.58136263337402,
6.024841413972777
],
[
1.00831375,
0.4309729944565359,
1.7812021056729468
],
[
1.0083137500000003,
3.00793166245136,
3.6548635592036587
],
[
3.0249412499999995,
1.0044039653791956,
4.151179960442065
],
[
3.02494125,
2.768475472182433,
2.665196281184804
],
[
1.0083137500000001,
1.2438601556481226,
5.140847238460921
],
[
1.0083137500000001,
1.8540601702642214,
7.662790759043793
],
[
3.02494125,
2.1582754575663343,
0.14325276060193165
]
] |
[
[
4.033255,
0,
2.4696564129475286e-16
],
[
6.452327801218844e-16,
4.012335627830556,
-0.9708097103542757
],
[
0,
0,
8.77685323
]
] |
[
59,
59,
26,
26,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.603325
| 0
| 0
| 63
| 63
|
[
"Fe",
"Pr",
"Si"
] |
mp-11714
|
mp-11714
|
SiC
|
# generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09400618
_cell_length_b 3.09400618
_cell_length_c 10.12781600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000379
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC
_chemical_formula_sum 'Si4 C4'
_cell_volume 83.96315911
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.66666700 0.33333300 0.93784900 1
Si Si1 1 0.33333300 0.66666700 0.43784900 1
Si Si2 1 0.00000000 0.00000000 0.68789700 1
Si Si3 1 0.00000000 0.00000000 0.18789700 1
C C4 1 0.66666700 0.33333300 0.74982000 1
C C5 1 0.33333300 0.66666700 0.24982000 1
C C6 1 0.00000000 0.00000000 0.50043400 1
C C7 1 0.00000000 0.00000000 0.00043400 1
|
# generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09400618
_cell_length_b 3.09400618
_cell_length_c 10.12781600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC
_chemical_formula_sum 'Si4 C4'
_cell_volume 83.96316247
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.66666667 0.33333333 0.93784900 1.0
Si Si1 1 0.33333333 0.66666667 0.43784900 1.0
Si Si2 1 0.00000000 0.00000000 0.68789700 1.0
Si Si3 1 0.00000000 0.00000000 0.18789700 1.0
C C4 1 0.66666667 0.33333333 0.74982000 1.0
C C5 1 0.33333333 0.66666667 0.24982000 1.0
C C6 1 0.00000000 0.00000000 0.50043400 1.0
C C7 1 0.00000000 0.00000000 0.00043400 1.0
|
[
[
-1.1450122341965282e-16,
1.7863253350077408,
0.6294538922159988
],
[
1.5470030013786435,
0.8931626675038704,
5.693361892216
],
[
0,
0,
3.160921757048
],
[
0,
0,
8.224829757048
],
[
-1.1450122341965282e-16,
1.7863253350077408,
2.53377700688
],
[
1.5470030013786435,
0.8931626675038704,
7.597685006880001
],
[
0,
0,
5.059512527856
],
[
0,
0,
10.123420527855998
]
] |
[
[
3.094006002757287,
0,
8.764605679088877e-16
],
[
-1.547003001378643,
2.679488002511611,
1.894532382439565e-16
],
[
0,
0,
10.127816
]
] |
[
14,
14,
14,
14,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.204501
| 2.3298
| 0.00022
| 186
| 186
|
[
"Si",
"C"
] |
mp-29216
|
mp-29216
|
Cs2PtCl4
|
# generated using pymatgen
data_Cs2PtCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52691595
_cell_length_b 7.52691595
_cell_length_c 9.64487100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.06313768
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PtCl4
_chemical_formula_sum 'Cs4 Pt2 Cl8'
_cell_volume 546.42466200
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00568900 0.50520400 0.75000000 1
Cs Cs1 1 0.50520400 0.00568900 0.25000000 1
Cs Cs2 1 0.99431100 0.49479600 0.25000000 1
Cs Cs3 1 0.49479600 0.99431100 0.75000000 1
Pt Pt4 1 0.00000000 0.00000000 0.50000000 1
Pt Pt5 1 0.00000000 0.00000000 0.00000000 1
Cl Cl6 1 0.21875300 0.78124700 0.49242500 1
Cl Cl7 1 0.21875300 0.78124700 0.00757500 1
Cl Cl8 1 0.21914800 0.21914800 0.00000000 1
Cl Cl9 1 0.78085200 0.78085200 0.50000000 1
Cl Cl10 1 0.78085200 0.78085200 0.00000000 1
Cl Cl11 1 0.78124700 0.21875300 0.50757500 1
Cl Cl12 1 0.78124700 0.21875300 0.99242500 1
Cl Cl13 1 0.21914800 0.21914800 0.50000000 1
|
# generated using pymatgen
data_Cs2PtCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63880000
_cell_length_b 10.65053000
_cell_length_c 9.64487100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PtCl4
_chemical_formula_sum 'Cs8 Pt4 Cl16'
_cell_volume 1092.84932474
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25544650 0.24975750 0.75000000 1.0
Cs Cs1 1 0.25544650 0.75024250 0.25000000 1.0
Cs Cs2 1 0.74455350 0.75024250 0.25000000 1.0
Cs Cs3 1 0.74455350 0.24975750 0.75000000 1.0
Cs Cs4 1 0.75544650 0.74975750 0.75000000 1.0
Cs Cs5 1 0.75544650 0.25024250 0.25000000 1.0
Cs Cs6 1 0.24455350 0.25024250 0.25000000 1.0
Cs Cs7 1 0.24455350 0.74975750 0.75000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt9 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt10 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.50000000 0.28124700 0.49242500 1.0
Cl Cl13 1 0.50000000 0.28124700 0.00757500 1.0
Cl Cl14 1 0.21914800 0.00000000 0.00000000 1.0
Cl Cl15 1 0.78085200 0.00000000 0.50000000 1.0
Cl Cl16 1 0.78085200 0.00000000 0.00000000 1.0
Cl Cl17 1 0.50000000 0.71875300 0.50757500 1.0
Cl Cl18 1 0.50000000 0.71875300 0.99242500 1.0
Cl Cl19 1 0.21914800 0.00000000 0.50000000 1.0
Cl Cl20 1 0.00000000 0.78124700 0.49242500 1.0
Cl Cl21 1 0.00000000 0.78124700 0.00757500 1.0
Cl Cl22 1 0.71914800 0.50000000 0.00000000 1.0
Cl Cl23 1 0.28085200 0.50000000 0.50000000 1.0
Cl Cl24 1 0.28085200 0.50000000 0.00000000 1.0
Cl Cl25 1 0.00000000 0.21875300 0.50757500 1.0
Cl Cl26 1 0.00000000 0.21875300 0.99242500 1.0
Cl Cl27 1 0.71914800 0.50000000 0.50000000 1.0
|
[
[
3.724335091019443,
0.0428205988406523,
7.233653250000001
],
[
7.4882856698272295,
3.802625736806628,
2.411217750000001
],
[
3.810875220598398,
7.48409078112987,
2.411217750000001
],
[
0.04692464179061129,
3.724285643163894,
7.233653250000001
],
[
0,
0,
4.8224355
],
[
0,
0,
0
],
[
1.6483498612973368,
1.6465344451026915,
4.749375602175
],
[
1.6483498612973368,
1.6465344451026915,
0.0730598978250002
],
[
5.879225066149227,
1.64950757509778,
9.644871
],
[
1.6559852454686144,
5.877403804872742,
4.822435500000001
],
[
1.6559852454686144,
5.877403804872742,
9.644871
],
[
5.886860450320505,
5.880376934867831,
4.895495397825001
],
[
5.886860450320505,
5.880376934867831,
9.571811102175001
],
[
5.879225066149227,
1.64950757509778,
4.8224355
]
] |
[
[
7.52691595,
0,
4.60890676280933e-16
],
[
0.008294361617841925,
7.526911379970523,
4.60890676280933e-16
],
[
0,
0,
9.644871
]
] |
[
55,
55,
55,
55,
78,
78,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.713968
| 2.2321
| 0.000374
| 63
| 63
|
[
"Cl",
"Cs",
"Pt"
] |
mp-867253
|
mp-867253
|
LiZn2Ir
|
# generated using pymatgen
data_LiZn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28088102
_cell_length_b 4.28088102
_cell_length_c 4.28088102
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZn2Ir
_chemical_formula_sum 'Li1 Zn2 Ir1'
_cell_volume 55.47336045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiZn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05408000
_cell_length_b 6.05408000
_cell_length_c 6.05408000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZn2Ir
_chemical_formula_sum 'Li4 Zn8 Ir4'
_cell_volume 221.89344151
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
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
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.70735171389864,
2.6214935371412977,
6.42132153
],
[
1.23578390463288,
0.8738311790471,
2.1404405100000012
],
[
2.4715678092657605,
1.747662358094198,
4.280881020000001
]
] |
[
[
3.7073517138986403,
0,
2.14044051
],
[
1.2357839046328791,
3.4953247161883967,
2.1404405100000004
],
[
0,
0,
4.28088102
]
] |
[
3,
30,
30,
77
] |
[
1,
1,
1
] | -0.352382
| 0
| 0
| 225
| 225
|
[
"Li",
"Zn",
"Ir"
] |
mp-1183730
|
mp-1183730
|
CeHoZn2
|
# generated using pymatgen
data_CeHoZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08220271
_cell_length_b 5.08220271
_cell_length_c 5.08220271
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeHoZn2
_chemical_formula_sum 'Ce1 Ho1 Zn2'
_cell_volume 92.81986932
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CeHoZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18732000
_cell_length_b 7.18732000
_cell_length_c 7.18732000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeHoZn2
_chemical_formula_sum 'Ce4 Ho4 Zn8'
_cell_volume 371.27947714
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ho Ho4 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.9342111026947455,
2.0748005681483117,
5.082202710000001
],
[
0,
0,
0
],
[
4.401316654042118,
3.1122008522224673,
7.623304065
],
[
1.4671055513473725,
1.0374002840741563,
2.5411013550000003
]
] |
[
[
4.401316654042118,
0,
2.5411013550000003
],
[
1.4671055513473719,
4.149601136296623,
2.5411013550000003
],
[
0,
0,
5.08220271
]
] |
[
58,
67,
30,
30
] |
[
1,
1,
1
] | -0.268741
| 0
| 0.023849
| 225
| 225
|
[
"Ce",
"Ho",
"Zn"
] |
mp-22510
|
mp-22510
|
FeGe
|
# generated using pymatgen
data_FeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25356262
_cell_length_b 6.25356262
_cell_length_c 4.89168878
_cell_angle_alpha 76.69767499
_cell_angle_beta 76.69767499
_cell_angle_gamma 36.55349928
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeGe
_chemical_formula_sum 'Fe4 Ge4'
_cell_volume 110.53741862
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.79496300 0.79496300 0.36004500 1
Fe Fe3 1 0.20503700 0.20503700 0.63995500 1
Ge Ge4 1 0.18411700 0.18411700 0.15636600 1
Ge Ge5 1 0.81588300 0.81588300 0.84363400 1
Ge Ge6 1 0.43021300 0.43021300 0.29990200 1
Ge Ge7 1 0.56978700 0.56978700 0.70009800 1
|
# generated using pymatgen
data_FeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.87617599
_cell_length_b 3.92232400
_cell_length_c 4.89168878
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.02311049
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeGe
_chemical_formula_sum 'Fe8 Ge8'
_cell_volume 221.07483695
_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
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.70503700 0.50000000 0.36004500 1.0
Fe Fe3 1 0.79496300 0.00000000 0.63995500 1.0
Fe Fe4 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe6 1 0.20503700 0.00000000 0.36004500 1.0
Fe Fe7 1 0.29496300 0.50000000 0.63995500 1.0
Ge Ge8 1 0.81588300 0.00000000 0.15636600 1.0
Ge Ge9 1 0.68411700 0.50000000 0.84363400 1.0
Ge Ge10 1 0.56978700 0.00000000 0.29990200 1.0
Ge Ge11 1 0.93021300 0.50000000 0.70009800 1.0
Ge Ge12 1 0.31588300 0.50000000 0.15636600 1.0
Ge Ge13 1 0.18411700 0.00000000 0.84363400 1.0
Ge Ge14 1 0.06978700 0.50000000 0.29990200 1.0
Ge Ge15 1 0.43021300 0.00000000 0.70009800 1.0
|
[
[
0,
0,
0
],
[
-0.1858625748782706,
2.372953499724662,
-0.5627624467735637
],
[
0.6298130517574149,
1.7087400856167314,
1.9069741945039844
],
[
2.7229155961006613,
3.0371669138325923,
1.99099465153843
],
[
2.9805933629923755,
0.742098493875893,
2.771202128326605
],
[
0.3721352848657006,
4.0038085055734305,
1.1267667177158105
],
[
2.0106642401191537,
1.4233070009488513,
-0.16558967466312427
],
[
1.342064407738922,
3.322599998500473,
4.063558520705537
]
] |
[
[
3.724453797614617,
0,
-1.2300688804104576
],
[
-0.3717251497565412,
4.745906999449324,
-1.1255248935471274
],
[
0,
0,
6.25356262
]
] |
[
26,
26,
26,
26,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.102331
| 0
| 0.019821
| 12
| 12
|
[
"Fe",
"Ge"
] |
mp-1080531
|
mp-1080531
|
Tb(GeIr)2
|
# generated using pymatgen
data_Tb(GeIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21705400
_cell_length_b 4.21705400
_cell_length_c 10.20012400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(GeIr)2
_chemical_formula_sum 'Tb2 Ge4 Ir4'
_cell_volume 181.39435844
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.50000000 0.25625300 1
Tb Tb1 1 0.50000000 0.00000000 0.74374700 1
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1
Ge Ge4 1 0.00000000 0.50000000 0.86797900 1
Ge Ge5 1 0.50000000 0.00000000 0.13202100 1
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1
Ir Ir7 1 0.50000000 0.50000000 0.00000000 1
Ir Ir8 1 0.00000000 0.50000000 0.63080400 1
Ir Ir9 1 0.50000000 0.00000000 0.36919600 1
|
# generated using pymatgen
data_Tb(GeIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21705400
_cell_length_b 4.21705400
_cell_length_c 10.20012400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(GeIr)2
_chemical_formula_sum 'Tb2 Ge4 Ir4'
_cell_volume 181.39435844
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.50000000 0.25625300 1.0
Tb Tb1 1 0.50000000 0.00000000 0.74374700 1.0
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.86797900 1.0
Ge Ge5 1 0.50000000 0.00000000 0.13202100 1.0
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.63080400 1.0
Ir Ir9 1 0.50000000 0.00000000 0.36919600 1.0
|
[
[
-1.2911004207328855e-16,
2.108527,
2.6138123753720004
],
[
2.108527,
0,
7.586311624628001
],
[
0,
0,
5.100062
],
[
2.108527,
2.108527,
5.100062
],
[
-1.2911004207328855e-16,
2.108527,
8.853493429396
],
[
2.108527,
0,
1.3466305706040003
],
[
0,
0,
0
],
[
2.108527,
2.108527,
2.582200841465771e-16
],
[
-1.2911004207328855e-16,
2.108527,
6.4342790196960005
],
[
2.108527,
0,
3.7658449803040006
]
] |
[
[
4.217054,
0,
2.582200841465771e-16
],
[
-2.582200841465771e-16,
4.217054,
2.582200841465771e-16
],
[
0,
0,
10.200124
]
] |
[
65,
65,
32,
32,
32,
32,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.770697
| 0
| 0.009669
| 129
| 129
|
[
"Ge",
"Ir",
"Tb"
] |
mp-1079559
|
mp-1079559
|
CdPSe3
|
# generated using pymatgen
data_CdPSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08480824
_cell_length_b 8.08480824
_cell_length_c 8.08480719
_cell_angle_alpha 48.39391872
_cell_angle_beta 48.39391872
_cell_angle_gamma 48.39392230
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPSe3
_chemical_formula_sum 'Cd2 P2 Se6'
_cell_volume 270.91542118
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16859100 0.16859100 0.16859100 1
Cd Cd1 1 0.83140900 0.83140900 0.83140900 1
P P2 1 0.44647700 0.44647700 0.44647700 1
P P3 1 0.55352300 0.55352300 0.55352300 1
Se Se4 1 0.41072800 0.73839700 0.09858200 1
Se Se5 1 0.73839700 0.09858200 0.41072800 1
Se Se6 1 0.09858200 0.41072800 0.73839700 1
Se Se7 1 0.58927200 0.26160300 0.90141800 1
Se Se8 1 0.26160300 0.90141800 0.58927200 1
Se Se9 1 0.90141800 0.58927200 0.26160300 1
|
# generated using pymatgen
data_CdPSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62751555
_cell_length_b 6.62751555
_cell_length_c 21.36598199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPSe3
_chemical_formula_sum 'Cd6 P6 Se18'
_cell_volume 812.74629915
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.16859100 1.0
Cd Cd1 1 0.66666667 0.33333333 0.16474233 1.0
Cd Cd2 1 0.66666667 0.33333333 0.50192433 1.0
Cd Cd3 1 0.33333333 0.66666667 0.49807567 1.0
Cd Cd4 1 0.33333333 0.66666667 0.83525767 1.0
Cd Cd5 1 0.00000000 0.00000000 0.83140900 1.0
P P6 1 0.33333333 0.66666667 0.11314367 1.0
P P7 1 0.33333333 0.66666667 0.22018967 1.0
P P8 1 0.00000000 0.00000000 0.44647700 1.0
P P9 1 0.00000000 0.00000000 0.55352300 1.0
P P10 1 0.66666667 0.33333333 0.77981033 1.0
P P11 1 0.66666667 0.33333333 0.88685633 1.0
Se Se12 1 0.32815900 0.98398700 0.08256900 1.0
Se Se13 1 0.65582800 0.67184100 0.08256900 1.0
Se Se14 1 0.01601300 0.34417200 0.08256900 1.0
Se Se15 1 0.33850767 0.34934633 0.25076433 1.0
Se Se16 1 0.01083867 0.66149233 0.25076433 1.0
Se Se17 1 0.65065367 0.98916133 0.25076433 1.0
Se Se18 1 0.99482567 0.31732033 0.41590233 1.0
Se Se19 1 0.32249467 0.00517433 0.41590233 1.0
Se Se20 1 0.68267967 0.67750533 0.41590233 1.0
Se Se21 1 0.00517433 0.68267967 0.58409767 1.0
Se Se22 1 0.67750533 0.99482567 0.58409767 1.0
Se Se23 1 0.31732033 0.32249467 0.58409767 1.0
Se Se24 1 0.66149233 0.65065367 0.74923567 1.0
Se Se25 1 0.98916133 0.33850767 0.74923567 1.0
Se Se26 1 0.34934633 0.01083867 0.74923567 1.0
Se Se27 1 0.67184100 0.01601300 0.91743100 1.0
Se Se28 1 0.34417200 0.32815900 0.91743100 1.0
Se Se29 1 0.98398700 0.65582800 0.91743100 1.0
|
[
[
1.4258629551578326,
0.9345128990645778,
4.911667849302923
],
[
7.031664167629462,
4.608564127968763,
8.606038168100634
],
[
3.776091337200703,
2.474856401798765,
7.766237370453766
],
[
4.681435785586591,
3.0682206252345754,
5.751468646949789
],
[
5.454579113744916,
2.2766969411593503,
9.203683787906726
],
[
2.3771810013066625,
4.092991447530337,
8.355754969217369
],
[
2.7207556787399874,
0.5464476194790008,
7.465658706279121
],
[
3.002948009042378,
3.2663800858739904,
4.31402222949683
],
[
6.080346121480631,
1.4500855795030028,
5.161951048186185
],
[
5.736771444047307,
4.99662940755434,
6.052047311124434
]
] |
[
[
6.045234409287227,
0,
2.7164494137017785
],
[
2.4122927135000674,
5.54307702703334,
2.7164494137017785
],
[
0,
0,
8.08480719
]
] |
[
48,
48,
15,
15,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.589266
| 1.2818
| 0
| 148
| 148
|
[
"Cd",
"P",
"Se"
] |
mp-1079698
|
mp-1079698
|
CeSb2Au
|
# generated using pymatgen
data_CeSb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47390500
_cell_length_b 4.47390500
_cell_length_c 10.05328400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSb2Au
_chemical_formula_sum 'Ce2 Sb4 Au2'
_cell_volume 201.22478276
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75464800 1
Ce Ce1 1 0.50000000 0.00000000 0.24535200 1
Sb Sb2 1 0.50000000 0.50000000 0.00000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Sb Sb4 1 0.00000000 0.50000000 0.31673000 1
Sb Sb5 1 0.50000000 0.00000000 0.68327000 1
Au Au6 1 0.50000000 0.50000000 0.50000000 1
Au Au7 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CeSb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47390500
_cell_length_b 4.47390500
_cell_length_c 10.05328400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSb2Au
_chemical_formula_sum 'Ce2 Sb4 Au2'
_cell_volume 201.22478276
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75464800 1.0
Ce Ce1 1 0.50000000 0.00000000 0.24535200 1.0
Sb Sb2 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.31673000 1.0
Sb Sb5 1 0.50000000 0.00000000 0.68327000 1.0
Au Au6 1 0.50000000 0.50000000 0.50000000 1.0
Au Au7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
-1.369738359484835e-16,
2.2369525,
7.586690664032
],
[
2.2369525,
0,
2.466593335968
],
[
2.2369525,
2.2369525,
2.73947671896967e-16
],
[
0,
0,
0
],
[
-1.369738359484835e-16,
2.2369525,
3.18417664132
],
[
2.2369525,
0,
6.86910735868
],
[
2.2369525,
2.2369525,
5.026642
],
[
0,
0,
5.026642
]
] |
[
[
4.473905,
0,
2.73947671896967e-16
],
[
-2.73947671896967e-16,
4.473905,
2.73947671896967e-16
],
[
0,
0,
10.053284
]
] |
[
58,
58,
51,
51,
51,
51,
79,
79
] |
[
1,
1,
1
] | -0.801687
| 0
| 0
| 129
| 129
|
[
"Au",
"Ce",
"Sb"
] |
mp-754883
|
mp-754883
|
KHoO2
|
# generated using pymatgen
data_KHoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56601892
_cell_length_b 6.56601892
_cell_length_c 6.56601948
_cell_angle_alpha 30.56354799
_cell_angle_beta 30.56354799
_cell_angle_gamma 30.56355337
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHoO2
_chemical_formula_sum 'K1 Ho1 O2'
_cell_volume 64.88890819
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.22806100 0.22806100 0.22806100 1
O O3 1 0.77194000 0.77194000 0.77194000 1
|
# generated using pymatgen
data_KHoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46116178
_cell_length_b 3.46116178
_cell_length_c 18.76364946
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHoO2
_chemical_formula_sum 'K3 Ho3 O6'
_cell_volume 194.66673323
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.66666667 0.33333333 0.33333333 1.0
K K2 1 0.33333333 0.66666667 0.66666667 1.0
Ho Ho3 1 0.33333333 0.66666667 0.16666667 1.0
Ho Ho4 1 1.00000000 1.00000000 0.50000000 1.0
Ho Ho5 1 0.66666667 0.33333333 0.83333333 1.0
O O6 1 0.00000000 0.00000000 0.22806100 1.0
O O7 1 0.66666667 0.33333333 0.10527233 1.0
O O8 1 0.66666667 0.33333333 0.56139433 1.0
O O9 1 0.33333333 0.66666667 0.43860567 1.0
O O10 1 0.33333333 0.66666667 0.89472767 1.0
O O11 1 0.00000000 0.00000000 0.77193900 1.0
|
[
[
0,
0,
0
],
[
2.441771602768979,
1.4799621099794023,
4.195255484661387
],
[
1.1137457469981922,
0.6750432775280247,
2.4897559276616006
],
[
3.7698023420829707,
2.284883902354999,
5.900737168094222
]
] |
[
[
3.338779269043289,
0,
0.9122457446613873
],
[
1.5447639364946686,
2.959924219958804,
0.9122457446613872
],
[
0,
0,
6.56601948
]
] |
[
19,
67,
8,
8
] |
[
1,
1,
1
] | -3.127652
| 3.9742
| 0
| 166
| 166
|
[
"K",
"Ho",
"O"
] |
mp-1188878
|
mp-1188878
|
Co8RhS8
|
# generated using pymatgen
data_Co8RhS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00162003
_cell_length_b 7.00162003
_cell_length_c 7.00162003
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co8RhS8
_chemical_formula_sum 'Co8 Rh1 S8'
_cell_volume 242.70605808
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62113300 0.12628900 0.12628900 1
Co Co1 1 0.12628900 0.62113300 0.12628900 1
Co Co2 1 0.12628900 0.12628900 0.62113300 1
Co Co3 1 0.12628900 0.12628900 0.12628900 1
Co Co4 1 0.37886700 0.87371100 0.87371100 1
Co Co5 1 0.87371100 0.37886700 0.87371100 1
Co Co6 1 0.87371100 0.87371100 0.37886700 1
Co Co7 1 0.87371100 0.87371100 0.87371100 1
Rh Rh8 1 0.50000000 0.50000000 0.50000000 1
S S9 1 0.25000000 0.25000000 0.25000000 1
S S10 1 0.75000000 0.75000000 0.75000000 1
S S11 1 0.74417900 0.25582100 0.25582100 1
S S12 1 0.74417900 0.25582100 0.74417900 1
S S13 1 0.74417900 0.74417900 0.25582100 1
S S14 1 0.25582100 0.74417900 0.74417900 1
S S15 1 0.25582100 0.74417900 0.25582100 1
S S16 1 0.25582100 0.25582100 0.74417900 1
|
# generated using pymatgen
data_Co8RhS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90178601
_cell_length_b 9.90178601
_cell_length_c 9.90178601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co8RhS8
_chemical_formula_sum 'Co32 Rh4 S32'
_cell_volume 970.82423380
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87371100 0.12628900 0.87371100 1.0
Co Co1 1 0.87371100 0.37371100 0.62628900 1.0
Co Co2 1 0.62628900 0.37371100 0.87371100 1.0
Co Co3 1 0.62628900 0.12628900 0.62628900 1.0
Co Co4 1 0.62628900 0.37371100 0.12628900 1.0
Co Co5 1 0.62628900 0.12628900 0.37371100 1.0
Co Co6 1 0.87371100 0.12628900 0.12628900 1.0
Co Co7 1 0.87371100 0.37371100 0.37371100 1.0
Co Co8 1 0.87371100 0.62628900 0.37371100 1.0
Co Co9 1 0.87371100 0.87371100 0.12628900 1.0
Co Co10 1 0.62628900 0.87371100 0.37371100 1.0
Co Co11 1 0.62628900 0.62628900 0.12628900 1.0
Co Co12 1 0.62628900 0.87371100 0.62628900 1.0
Co Co13 1 0.62628900 0.62628900 0.87371100 1.0
Co Co14 1 0.87371100 0.62628900 0.62628900 1.0
Co Co15 1 0.87371100 0.87371100 0.87371100 1.0
Co Co16 1 0.37371100 0.12628900 0.37371100 1.0
Co Co17 1 0.37371100 0.37371100 0.12628900 1.0
Co Co18 1 0.12628900 0.37371100 0.37371100 1.0
Co Co19 1 0.12628900 0.12628900 0.12628900 1.0
Co Co20 1 0.12628900 0.37371100 0.62628900 1.0
Co Co21 1 0.12628900 0.12628900 0.87371100 1.0
Co Co22 1 0.37371100 0.12628900 0.62628900 1.0
Co Co23 1 0.37371100 0.37371100 0.87371100 1.0
Co Co24 1 0.37371100 0.62628900 0.87371100 1.0
Co Co25 1 0.37371100 0.87371100 0.62628900 1.0
Co Co26 1 0.12628900 0.87371100 0.87371100 1.0
Co Co27 1 0.12628900 0.62628900 0.62628900 1.0
Co Co28 1 0.12628900 0.87371100 0.12628900 1.0
Co Co29 1 0.12628900 0.62628900 0.37371100 1.0
Co Co30 1 0.37371100 0.62628900 0.12628900 1.0
Co Co31 1 0.37371100 0.87371100 0.37371100 1.0
Rh Rh32 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh33 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh34 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh35 1 0.50000000 0.00000000 0.00000000 1.0
S S36 1 0.75000000 0.25000000 0.75000000 1.0
S S37 1 0.75000000 0.25000000 0.25000000 1.0
S S38 1 0.00000000 0.25582100 0.00000000 1.0
S S39 1 0.00000000 0.50000000 0.24417900 1.0
S S40 1 0.74417900 0.00000000 0.00000000 1.0
S S41 1 0.00000000 0.74417900 0.00000000 1.0
S S42 1 0.00000000 0.50000000 0.75582100 1.0
S S43 1 0.75582100 0.50000000 0.00000000 1.0
S S44 1 0.75000000 0.75000000 0.25000000 1.0
S S45 1 0.75000000 0.75000000 0.75000000 1.0
S S46 1 0.00000000 0.75582100 0.50000000 1.0
S S47 1 0.00000000 0.00000000 0.74417900 1.0
S S48 1 0.74417900 0.50000000 0.50000000 1.0
S S49 1 0.00000000 0.24417900 0.50000000 1.0
S S50 1 0.00000000 0.00000000 0.25582100 1.0
S S51 1 0.75582100 0.00000000 0.50000000 1.0
S S52 1 0.25000000 0.25000000 0.25000000 1.0
S S53 1 0.25000000 0.25000000 0.75000000 1.0
S S54 1 0.50000000 0.25582100 0.50000000 1.0
S S55 1 0.50000000 0.50000000 0.74417900 1.0
S S56 1 0.24417900 0.00000000 0.50000000 1.0
S S57 1 0.50000000 0.74417900 0.50000000 1.0
S S58 1 0.50000000 0.50000000 0.25582100 1.0
S S59 1 0.25582100 0.50000000 0.50000000 1.0
S S60 1 0.25000000 0.75000000 0.75000000 1.0
S S61 1 0.25000000 0.75000000 0.25000000 1.0
S S62 1 0.50000000 0.75582100 0.00000000 1.0
S S63 1 0.50000000 0.00000000 0.24417900 1.0
S S64 1 0.24417900 0.50000000 0.00000000 1.0
S S65 1 0.50000000 0.24417900 0.00000000 1.0
S S66 1 0.50000000 0.00000000 0.75582100 1.0
S S67 1 0.25582100 0.00000000 0.00000000 1.0
|
[
[
7.063756341671938,
4.994830009845707,
8.77007521393734
],
[
7.063756341671939,
4.994830009845708,
12.23478487606266
],
[
6.063580813625964,
2.165906416813127,
10.502430045
],
[
4.063229757534012,
4.994830009845707,
10.502430045
],
[
1.0210180764960122,
0.7219688056043766,
5.233164846062659
],
[
1.0210180764960122,
0.7219688056043766,
1.7684551839373386
],
[
2.0211936045419874,
3.5508923986369583,
3.500810014999999
],
[
4.021544660633939,
0.7219688056043766,
3.5008100149999977
],
[
4.042387209083975,
2.8583994077250416,
7.001620029999999
],
[
6.063580813625963,
4.287599111587562,
10.502430045
],
[
2.0211936045419887,
1.4291997038625226,
3.5008100149999994
],
[
3.0553211427570584,
4.254321625682827,
5.2919714526946295
],
[
5.029453275410892,
1.462477189767256,
5.291971452694629
],
[
6.016519341737807,
4.254321625682828,
7.001620029999999
],
[
5.029453275410892,
1.462477189767256,
8.71126860730537
],
[
3.0553211427570584,
4.254321625682827,
8.71126860730537
],
[
2.068255076430144,
1.462477189767256,
7.00162003
]
] |
[
[
6.063580813625965,
0,
3.5008100149999994
],
[
2.0211936045419865,
5.716798815450082,
3.5008100150000008
],
[
0,
0,
7.00162003
]
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
45,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.744698
| 0
| 0
| 225
| 225
|
[
"Co",
"Rh",
"S"
] |
mp-1079550
|
mp-1079550
|
PrSb2Au
|
# generated using pymatgen
data_PrSb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46608300
_cell_length_b 4.46608300
_cell_length_c 10.42285700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSb2Au
_chemical_formula_sum 'Pr2 Sb4 Au2'
_cell_volume 207.89323595
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.75474700 1
Pr Pr1 1 0.50000000 0.00000000 0.24525300 1
Sb Sb2 1 0.50000000 0.50000000 0.00000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Sb Sb4 1 0.00000000 0.50000000 0.32383400 1
Sb Sb5 1 0.50000000 0.00000000 0.67616600 1
Au Au6 1 0.50000000 0.50000000 0.50000000 1
Au Au7 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_PrSb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46608300
_cell_length_b 4.46608300
_cell_length_c 10.42285700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSb2Au
_chemical_formula_sum 'Pr2 Sb4 Au2'
_cell_volume 207.89323595
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.75474700 1.0
Pr Pr1 1 0.50000000 0.00000000 0.24525300 1.0
Sb Sb2 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.32383400 1.0
Sb Sb5 1 0.50000000 0.00000000 0.67616600 1.0
Au Au6 1 0.50000000 0.50000000 0.50000000 1.0
Au Au7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
-1.3673435626691023e-16,
2.2330415,
7.866620052179
],
[
2.2330415,
0,
2.556236947821
],
[
2.2330415,
2.2330415,
2.7346871253382046e-16
],
[
0,
0,
0
],
[
-1.3673435626691023e-16,
2.2330415,
3.375275473738
],
[
2.2330415,
0,
7.047581526262001
],
[
2.2330415,
2.2330415,
5.2114285
],
[
0,
0,
5.2114285
]
] |
[
[
4.466083,
0,
2.7346871253382046e-16
],
[
-2.7346871253382046e-16,
4.466083,
2.7346871253382046e-16
],
[
0,
0,
10.422857
]
] |
[
59,
59,
51,
51,
51,
51,
79,
79
] |
[
1,
1,
1
] | -0.808159
| 0
| 0
| 129
| 129
|
[
"Au",
"Pr",
"Sb"
] |
mp-865654
|
mp-865654
|
Y2TlAg
|
# generated using pymatgen
data_Y2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28216827
_cell_length_b 5.28216827
_cell_length_c 5.28216827
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2TlAg
_chemical_formula_sum 'Y2 Tl1 Ag1'
_cell_volume 104.21295180
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Y Y1 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_Y2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47011401
_cell_length_b 7.47011401
_cell_length_c 7.47011401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2TlAg
_chemical_formula_sum 'Y8 Tl4 Ag4'
_cell_volume 416.85180823
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.75000000 1.0
Y Y1 1 0.75000000 0.25000000 0.25000000 1.0
Y Y2 1 0.75000000 0.75000000 0.25000000 1.0
Y Y3 1 0.75000000 0.75000000 0.75000000 1.0
Y Y4 1 0.25000000 0.25000000 0.25000000 1.0
Y Y5 1 0.25000000 0.25000000 0.75000000 1.0
Y Y6 1 0.25000000 0.75000000 0.75000000 1.0
Y Y7 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
|
[
[
4.5744919088841,
3.234654249254942,
7.9232524049999995
],
[
1.5248306362947017,
1.0782180830849801,
2.6410841350000003
],
[
0,
0,
0
],
[
3.0496612725894,
2.156436166169961,
5.28216827
]
] |
[
[
4.5744919088841005,
0,
2.641084135
],
[
1.524830636294699,
4.312872332339922,
2.6410841350000003
],
[
0,
0,
5.28216827
]
] |
[
39,
39,
81,
47
] |
[
1,
1,
1
] | -0.376566
| 0
| 0
| 225
| 225
|
[
"Ag",
"Tl",
"Y"
] |
mp-11481
|
mp-11481
|
MoIr
|
# generated using pymatgen
data_MoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77534600
_cell_length_b 4.46305900
_cell_length_c 4.86171400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoIr
_chemical_formula_sum 'Mo2 Ir2'
_cell_volume 60.21978062
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.25000000 0.82913900 1
Mo Mo1 1 0.00000000 0.75000000 0.17086100 1
Ir Ir2 1 0.50000000 0.25000000 0.32574100 1
Ir Ir3 1 0.50000000 0.75000000 0.67425900 1
|
# generated using pymatgen
data_MoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77534600
_cell_length_b 4.46305900
_cell_length_c 4.86171400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoIr
_chemical_formula_sum 'Mo2 Ir2'
_cell_volume 60.21978062
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.25000000 0.17086100 1.0
Mo Mo1 1 0.00000000 0.75000000 0.82913900 1.0
Ir Ir2 1 0.50000000 0.25000000 0.67425900 1.0
Ir Ir3 1 0.50000000 0.75000000 0.32574100 1.0
|
[
[
-6.832088648444735e-17,
1.11576475,
4.031036684246
],
[
-2.0496265945334204e-16,
3.34729425,
0.8306773157540003
],
[
1.387673,
1.11576475,
1.583659580074
],
[
1.3876729999999997,
3.34729425,
3.2780544199260007
]
] |
[
[
2.775346,
0,
1.699409297713205e-16
],
[
-2.732835459377894e-16,
4.463059,
2.732835459377894e-16
],
[
0,
0,
4.861714
]
] |
[
42,
42,
77,
77
] |
[
1,
1,
1
] | -0.329211
| 0
| 0
| 51
| 51
|
[
"Mo",
"Ir"
] |
mp-752508
|
mp-752508
|
Cs2WO4
|
# generated using pymatgen
data_Cs2WO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62815396
_cell_length_b 7.62815396
_cell_length_c 8.44223969
_cell_angle_alpha 66.74721070
_cell_angle_beta 66.74721070
_cell_angle_gamma 52.11154707
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2WO4
_chemical_formula_sum 'Cs4 W2 O8'
_cell_volume 348.25160417
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48711400 0.48711400 0.23999700 1
Cs Cs1 1 0.84376100 0.84376100 0.74249600 1
Cs Cs2 1 0.15623900 0.15623900 0.25750400 1
Cs Cs3 1 0.51288600 0.51288600 0.76000300 1
W W4 1 0.82521500 0.82521500 0.22157000 1
W W5 1 0.17478500 0.17478500 0.77843000 1
O O6 1 0.90491600 0.90491600 0.34653800 1
O O7 1 0.32028100 0.32028100 0.63286700 1
O O8 1 0.92089200 0.36673200 0.91543000 1
O O9 1 0.36673200 0.92089200 0.91543000 1
O O10 1 0.07910800 0.63326800 0.08457000 1
O O11 1 0.63326800 0.07910800 0.08457000 1
O O12 1 0.67971900 0.67971900 0.36713300 1
O O13 1 0.09508400 0.09508400 0.65346200 1
|
# generated using pymatgen
data_Cs2WO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.70576199
_cell_length_b 6.70127000
_cell_length_c 8.44223969
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.06888317
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2WO4
_chemical_formula_sum 'Cs8 W4 O16'
_cell_volume 696.50320797
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01288600 0.50000000 0.23999700 1.0
Cs Cs1 1 0.15623900 0.00000000 0.74249600 1.0
Cs Cs2 1 0.34376100 0.50000000 0.25750400 1.0
Cs Cs3 1 0.48711400 0.00000000 0.76000300 1.0
Cs Cs4 1 0.51288600 0.00000000 0.23999700 1.0
Cs Cs5 1 0.65623900 0.50000000 0.74249600 1.0
Cs Cs6 1 0.84376100 0.00000000 0.25750400 1.0
Cs Cs7 1 0.98711400 0.50000000 0.76000300 1.0
W W8 1 0.17478500 0.00000000 0.22157000 1.0
W W9 1 0.32521500 0.50000000 0.77843000 1.0
W W10 1 0.67478500 0.50000000 0.22157000 1.0
W W11 1 0.82521500 0.00000000 0.77843000 1.0
O O12 1 0.09508400 0.00000000 0.34653800 1.0
O O13 1 0.17971900 0.50000000 0.63286700 1.0
O O14 1 0.35618800 0.72292000 0.91543000 1.0
O O15 1 0.35618800 0.27708000 0.91543000 1.0
O O16 1 0.14381200 0.77708000 0.08457000 1.0
O O17 1 0.14381200 0.22292000 0.08457000 1.0
O O18 1 0.32028100 0.00000000 0.36713300 1.0
O O19 1 0.40491600 0.50000000 0.65346200 1.0
O O20 1 0.59508400 0.50000000 0.34653800 1.0
O O21 1 0.67971900 0.00000000 0.63286700 1.0
O O22 1 0.85618800 0.22292000 0.91543000 1.0
O O23 1 0.85618800 0.77708000 0.91543000 1.0
O O24 1 0.64381200 0.27708000 0.08457000 1.0
O O25 1 0.64381200 0.72292000 0.08457000 1.0
O O26 1 0.82028100 0.50000000 0.36713300 1.0
O O27 1 0.90491600 0.00000000 0.65346200 1.0
|
[
[
3.35063499818365,
0.15864502355843388,
1.948499611932381
],
[
3.6784641358569497e-16,
1.9235247428019744,
5.32729917042588
],
[
3.35063499818365,
4.232187796327098,
0.10343241199419088
],
[
6.631940000830021e-16,
5.997067515570638,
3.482231970487688
],
[
3.581111107348854e-16,
2.151852432303348,
0.8178141589465842
],
[
3.35063499818365,
4.003860106825723,
4.612917423473484
],
[
1.8575357083652354e-16,
1.1706195421410968,
2.3528643838909593
],
[
3.350634998183649,
2.2125970036394755,
4.260364454718914
],
[
-1.856787890593452,
4.38518187577461,
5.582953379771339
],
[
1.8567878905934523,
4.38518187577461,
5.5829533797713395
],
[
5.207422888777101,
1.7705306633544595,
-0.15222179735126948
],
[
1.4938471075901976,
1.7705306633544595,
-0.1522217973512697
],
[
-2.174404960009761e-17,
3.943115535489596,
1.1703671277011547
],
[
3.35063499818365,
4.985092996987975,
3.07786719852911
]
] |
[
[
6.701269996367299,
0,
4.103344425636704e-16
],
[
-3.3506349981836485,
6.155712539129072,
-3.0115081075799313
],
[
0,
0,
8.44223969
]
] |
[
55,
55,
55,
55,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.255759
| 4.5335
| 0
| 12
| 12
|
[
"Cs",
"O",
"W"
] |
mp-974925
|
mp-974925
|
NdY3
|
# generated using pymatgen
data_NdY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25112733
_cell_length_b 6.25112733
_cell_length_c 6.25112733
_cell_angle_alpha 131.82409100
_cell_angle_beta 131.82409100
_cell_angle_gamma 70.50699830
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdY3
_chemical_formula_sum 'Nd1 Y3'
_cell_volume 132.91162745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.75000000 0.25000000 0.50000000 1
Y Y2 1 0.25000000 0.75000000 0.50000000 1
Y Y3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_NdY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10265200
_cell_length_b 5.10265200
_cell_length_c 10.20942000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdY3
_chemical_formula_sum 'Nd2 Y6'
_cell_volume 265.82325489
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.75000000 1.0
Y Y3 1 0.00000000 0.50000000 0.75000000 1.0
Y Y4 1 0.50000000 0.50000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.25000000 1.0
Y Y6 1 0.50000000 0.00000000 0.25000000 1.0
Y Y7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.260969387941227,
1.1410796657267621,
1.0429747135110263
],
[
0.46628201616732623,
3.4232389971802863,
1.0429747129809366
],
[
1.8636257020542768,
2.2821593314535242,
-2.082588951754018
]
] |
[
[
4.658313073828178,
0,
-2.082588951223929
],
[
-0.9310616697196243,
4.5643186629070485,
-2.0825889522841075
],
[
0,
0,
6.251127329999999
]
] |
[
60,
39,
39,
39
] |
[
1,
1,
1
] | 0.022886
| 0
| 0.022886
| 139
| 139
|
[
"Nd",
"Y"
] |
mp-976404
|
mp-976404
|
NaF3
|
# generated using pymatgen
data_NaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06334335
_cell_length_b 5.06334335
_cell_length_c 5.06334335
_cell_angle_alpha 142.39504794
_cell_angle_beta 142.39504794
_cell_angle_gamma 54.23417410
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaF3
_chemical_formula_sum 'Na1 F3'
_cell_volume 48.01070344
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
F F1 1 0.75000200 0.25000100 0.50000100 1
F F2 1 0.25000100 0.75000200 0.50000100 1
F F3 1 0.49999900 0.49999900 0.00000000 1
|
# generated using pymatgen
data_NaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26389800
_cell_length_b 3.26389800
_cell_length_c 9.01353001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaF3
_chemical_formula_sum 'Na2 F6'
_cell_volume 96.02140712
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
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 0.00000000 0.00000000 0.50000000 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 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.2277535665659753,
0.7672257122803466,
1.4797027642119678
],
[
0.503803982877385,
2.3016679301693195,
1.4797048679321543
],
[
1.3657715876775514,
1.5344422178889727,
4.011359445602188
]
] |
[
[
3.0897211713661417,
0,
-1.0519758814312996
],
[
-0.35817253291376205,
3.0688905735590915,
-1.0519758818944518
],
[
0,
0,
5.06334335
]
] |
[
11,
9,
9,
9
] |
[
1,
1,
1
] | -1.468575
| 0
| 0.000678
| 139
| 139
|
[
"F",
"Na"
] |
mp-2629
|
mp-2629
|
Ce7O12
|
# generated using pymatgen
data_Ce7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78871589
_cell_length_b 6.78871589
_cell_length_c 6.78871542
_cell_angle_alpha 99.59758495
_cell_angle_beta 99.59758495
_cell_angle_gamma 99.59758798
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce7O12
_chemical_formula_sum 'Ce7 O12'
_cell_volume 298.02117655
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86175700 0.70014300 0.39909600 1
Ce Ce1 1 0.39909600 0.86175700 0.70014300 1
Ce Ce2 1 0.70014300 0.39909600 0.86175700 1
Ce Ce3 1 0.13824300 0.29985700 0.60090400 1
Ce Ce4 1 0.60090400 0.13824300 0.29985700 1
Ce Ce5 1 0.29985700 0.60090400 0.13824300 1
Ce Ce6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.07176800 0.93028500 0.67902900 1
O O8 1 0.67902900 0.07176800 0.93028500 1
O O9 1 0.93028500 0.67902900 0.07176800 1
O O10 1 0.92823200 0.06971500 0.32097100 1
O O11 1 0.32097100 0.92823200 0.06971500 1
O O12 1 0.06971500 0.32097100 0.92823200 1
O O13 1 0.56755400 0.82231200 0.41744500 1
O O14 1 0.17768800 0.58255500 0.43244600 1
O O15 1 0.58255500 0.43244600 0.17768800 1
O O16 1 0.43244600 0.17768800 0.58255500 1
O O17 1 0.82231200 0.41744500 0.56755400 1
O O18 1 0.41744500 0.56755400 0.82231200 1
|
# generated using pymatgen
data_Ce7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37020371
_cell_length_b 10.37020371
_cell_length_c 9.59982203
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce7O12
_chemical_formula_sum 'Ce21 O36'
_cell_volume 894.06354813
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.20809167 0.25456933 0.65366533 1.0
Ce Ce1 1 0.74543067 0.95352233 0.65366533 1.0
Ce Ce2 1 0.04647767 0.79190833 0.65366533 1.0
Ce Ce3 1 0.79190833 0.74543067 0.34633467 1.0
Ce Ce4 1 0.25456933 0.04647767 0.34633467 1.0
Ce Ce5 1 0.95352233 0.20809167 0.34633467 1.0
Ce Ce6 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce7 1 0.87475833 0.58790267 0.98699867 1.0
Ce Ce8 1 0.41209733 0.28685567 0.98699867 1.0
Ce Ce9 1 0.71314433 0.12524167 0.98699867 1.0
Ce Ce10 1 0.45857500 0.07876400 0.67966800 1.0
Ce Ce11 1 0.92123600 0.37981100 0.67966800 1.0
Ce Ce12 1 0.62018900 0.54142500 0.67966800 1.0
Ce Ce13 1 0.66666667 0.33333333 0.33333333 1.0
Ce Ce14 1 0.54142500 0.92123600 0.32033200 1.0
Ce Ce15 1 0.07876400 0.62018900 0.32033200 1.0
Ce Ce16 1 0.37981100 0.45857500 0.32033200 1.0
Ce Ce17 1 0.12524167 0.41209733 0.01300133 1.0
Ce Ce18 1 0.58790267 0.71314433 0.01300133 1.0
Ce Ce19 1 0.28685567 0.87475833 0.01300133 1.0
Ce Ce20 1 0.33333333 0.66666667 0.66666667 1.0
O O21 1 0.51140733 0.88133167 0.56036067 1.0
O O22 1 0.11866833 0.63007567 0.56036067 1.0
O O23 1 0.36992433 0.48859267 0.56036067 1.0
O O24 1 0.48859267 0.11866833 0.43963933 1.0
O O25 1 0.88133167 0.36992433 0.43963933 1.0
O O26 1 0.63007567 0.51140733 0.43963933 1.0
O O27 1 0.96511700 0.18499200 0.60243700 1.0
O O28 1 0.78012500 0.96511700 0.39756300 1.0
O O29 1 0.18499200 0.21987500 0.39756300 1.0
O O30 1 0.03488300 0.81500800 0.39756300 1.0
O O31 1 0.21987500 0.03488300 0.60243700 1.0
O O32 1 0.81500800 0.78012500 0.60243700 1.0
O O33 1 0.17807400 0.21466500 0.89369400 1.0
O O34 1 0.78533500 0.96340900 0.89369400 1.0
O O35 1 0.03659100 0.82192600 0.89369400 1.0
O O36 1 0.15525933 0.45200167 0.77297267 1.0
O O37 1 0.54799833 0.70325767 0.77297267 1.0
O O38 1 0.29674233 0.84474067 0.77297267 1.0
O O39 1 0.63178367 0.51832533 0.93577033 1.0
O O40 1 0.44679167 0.29845033 0.73089633 1.0
O O41 1 0.85165867 0.55320833 0.73089633 1.0
O O42 1 0.70154967 0.14834133 0.73089633 1.0
O O43 1 0.88654167 0.36821633 0.93577033 1.0
O O44 1 0.48167467 0.11345833 0.93577033 1.0
O O45 1 0.84474067 0.54799833 0.22702733 1.0
O O46 1 0.45200167 0.29674233 0.22702733 1.0
O O47 1 0.70325767 0.15525933 0.22702733 1.0
O O48 1 0.82192600 0.78533500 0.10630600 1.0
O O49 1 0.21466500 0.03659100 0.10630600 1.0
O O50 1 0.96340900 0.17807400 0.10630600 1.0
O O51 1 0.29845033 0.85165867 0.26910367 1.0
O O52 1 0.11345833 0.63178367 0.06422967 1.0
O O53 1 0.51832533 0.88654167 0.06422967 1.0
O O54 1 0.36821633 0.48167467 0.06422967 1.0
O O55 1 0.55320833 0.70154967 0.26910367 1.0
O O56 1 0.14834133 0.44679167 0.26910367 1.0
|
[
[
1.8219992199931365,
0.9066439606306211,
3.5834968519508985
],
[
0.12055207732298741,
3.9409299748904654,
1.1990303302073075
],
[
3.6206626262812898,
1.9665627778825414,
-0.08104611116254083
],
[
3.5323727781872485,
5.651691438851603,
0.941491570611156
],
[
5.233819920857398,
2.617405424591757,
3.3259580923547465
],
[
1.733709371899096,
4.591772621599683,
4.6060345337245945
],
[
0,
0,
0
],
[
-0.776551246098959,
6.087656784532183,
1.049440994116717
],
[
5.783417859080074,
2.1050354715072084,
-0.940651982684938
],
[
2.0551109941149623,
0.45721435237490304,
5.859299668876919
],
[
6.130923244279344,
0.4706786149500406,
3.475547428445336
],
[
-0.42904586089968816,
4.4532999279750145,
5.465640405246991
],
[
3.299261004065423,
6.101121047107321,
-1.3343112463148659
],
[
0.6102044840975096,
2.836125910164489,
3.264211707570698
],
[
1.6929082629730843,
5.392997899019026,
2.449726895901341
],
[
3.2399396333474306,
2.737744320836857,
4.46755774007635
],
[
4.744167514082875,
3.722209489317734,
1.2607767149913547
],
[
3.661463735207301,
1.1653375004631963,
2.0752615266607117
],
[
2.114432364832955,
3.8205910786453665,
0.05743068248570344
]
] |
[
[
6.693694678980072,
0,
-1.131863498718973
],
[
-1.3393226807996865,
6.558335399482224,
-1.131863498718973
],
[
0,
0,
6.78871542
]
] |
[
58,
58,
58,
58,
58,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.919015
| 0
| 0
| 148
| 148
|
[
"Ce",
"O"
] |
mp-625993
|
mp-625993
|
Te(HO)6
|
# generated using pymatgen
data_Te(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56750000
_cell_length_b 5.58280735
_cell_length_c 5.69873289
_cell_angle_alpha 92.19482024
_cell_angle_beta 118.29675629
_cell_angle_gamma 117.14917498
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te(HO)6
_chemical_formula_sum 'Te1 H6 O6'
_cell_volume 131.24756094
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01166800 0.00411400 0.00028700 1
H H1 1 0.97099800 0.37424400 0.78024100 1
H H2 1 0.59650400 0.18306800 0.22102500 1
H H3 1 0.95146400 0.76548700 0.57709200 1
H H4 1 0.01039000 0.60963400 0.20515900 1
H H5 1 0.42574400 0.79827700 0.81477800 1
H H6 1 0.17343700 0.34061500 0.42609200 1
O O7 1 0.00286100 0.22138900 0.74223600 1
O O8 1 0.47777300 0.25217900 0.25447700 1
O O9 1 0.04982400 0.76484400 0.77438500 1
O O10 1 0.00712500 0.77953300 0.25366500 1
O O11 1 0.54268200 0.75220200 0.75284100 1
O O12 1 0.98808600 0.25869200 0.22566100 1
|
# generated using pymatgen
data_Te(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56750000
_cell_length_b 5.58280735
_cell_length_c 5.69873289
_cell_angle_alpha 92.19482024
_cell_angle_beta 118.29675629
_cell_angle_gamma 117.14917498
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te(HO)6
_chemical_formula_sum 'Te1 H6 O6'
_cell_volume 131.24756103
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01166800 0.00411400 0.00028700 1.0
H H1 1 0.97099800 0.37424400 0.78024100 1.0
H H2 1 0.59650400 0.18306800 0.22102500 1.0
H H3 1 0.95146400 0.76548700 0.57709200 1.0
H H4 1 0.01039000 0.60963400 0.20515900 1.0
H H5 1 0.42574400 0.79827700 0.81477800 1.0
H H6 1 0.17343700 0.34061500 0.42609200 1.0
O O7 1 0.00286100 0.22138900 0.74223600 1.0
O O8 1 0.47777300 0.25217900 0.25447700 1.0
O O9 1 0.04982400 0.76484400 0.77438500 1.0
O O10 1 0.00712500 0.77953300 0.25366500 1.0
O O11 1 0.54268200 0.75220200 0.75284100 1.0
O O12 1 0.98808600 0.25869200 0.22566100 1.0
|
[
[
0.044822730633848264,
0.019327940240818218,
-0.030038353011895082
],
[
3.6341881875327475,
1.758231810278263,
1.803702659560274
],
[
2.3734593141552893,
0.8600698502688648,
-0.3538773305284718
],
[
2.361444980092028,
3.5963264441232905,
0.613914420902907
],
[
-1.7830392141779918,
2.864115099847101,
1.011380699411977
],
[
-0.31438608881169544,
3.7503767991297146,
3.3488974350437495
],
[
-0.17445426227380653,
1.600239758173626,
1.8976220667667891
],
[
-0.6519833755613772,
1.0401053383506331,
4.1749193216865965
],
[
1.5835074752446834,
1.1847595143386722,
0.13533611204031065
],
[
-2.0566466701632073,
3.5933055725688794,
4.117988028852808
],
[
-2.3101551987867235,
3.6623158093694093,
1.2600947884241789
],
[
0.3974764713986854,
3.5339123249936675,
2.697162419666668
],
[
4.06557430363511,
1.2153581713120434,
-1.3770935493116314
]
] |
[
[
4.902207088140447,
0,
-2.6392085773931475
],
[
-3.0083183448163506,
4.698089509192567,
-0.21380740649048166
],
[
0,
0,
5.69873289
]
] |
[
52,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.248498
| 2.0005
| 0.060363
| 1
| 1
|
[
"H",
"O",
"Te"
] |
mp-1209661
|
mp-1209661
|
Pr3ZrSb5
|
# generated using pymatgen
data_Pr3ZrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55790788
_cell_length_b 9.55790788
_cell_length_c 6.39292500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999919
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3ZrSb5
_chemical_formula_sum 'Pr6 Zr2 Sb10'
_cell_volume 505.77333123
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61761800 0.00000000 0.75000000 1
Pr Pr1 1 0.38238200 0.00000000 0.25000000 1
Pr Pr2 1 0.00000000 0.61761800 0.75000000 1
Pr Pr3 1 0.00000000 0.38238200 0.25000000 1
Pr Pr4 1 0.38238200 0.38238200 0.75000000 1
Pr Pr5 1 0.61761800 0.61761800 0.25000000 1
Zr Zr6 1 0.00000000 0.00000000 0.50000000 1
Zr Zr7 1 0.00000000 0.00000000 0.00000000 1
Sb Sb8 1 0.26261000 0.00000000 0.75000000 1
Sb Sb9 1 0.73739000 0.00000000 0.25000000 1
Sb Sb10 1 0.00000000 0.26261000 0.75000000 1
Sb Sb11 1 0.00000000 0.73739000 0.25000000 1
Sb Sb12 1 0.73739000 0.73739000 0.75000000 1
Sb Sb13 1 0.26261000 0.26261000 0.25000000 1
Sb Sb14 1 0.33333300 0.66666700 0.50000000 1
Sb Sb15 1 0.66666700 0.33333300 0.50000000 1
Sb Sb16 1 0.66666700 0.33333300 0.00000000 1
Sb Sb17 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_Pr3ZrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55790788
_cell_length_b 9.55790788
_cell_length_c 6.39292500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3ZrSb5
_chemical_formula_sum 'Pr6 Zr2 Sb10'
_cell_volume 505.77332678
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61761800 0.00000000 0.75000000 1.0
Pr Pr1 1 0.38238200 0.00000000 0.25000000 1.0
Pr Pr2 1 0.00000000 0.61761800 0.75000000 1.0
Pr Pr3 1 0.00000000 0.38238200 0.25000000 1.0
Pr Pr4 1 0.38238200 0.38238200 0.75000000 1.0
Pr Pr5 1 0.61761800 0.61761800 0.25000000 1.0
Zr Zr6 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr7 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb8 1 0.26261000 0.00000000 0.75000000 1.0
Sb Sb9 1 0.73739000 0.00000000 0.25000000 1.0
Sb Sb10 1 0.00000000 0.26261000 0.75000000 1.0
Sb Sb11 1 0.00000000 0.73739000 0.25000000 1.0
Sb Sb12 1 0.73739000 0.73739000 0.75000000 1.0
Sb Sb13 1 0.26261000 0.26261000 0.25000000 1.0
Sb Sb14 1 0.33333333 0.66666667 0.50000000 1.0
Sb Sb15 1 0.66666667 0.33333333 0.50000000 1.0
Sb Sb16 1 0.66666667 0.33333333 0.00000000 1.0
Sb Sb17 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
1.598231250000001,
3.1651253630925256,
1.8273859207391765
],
[
4.794693750000002,
5.112265735579813,
2.951567902241968
],
[
1.59823125,
2.2186948479190378e-16,
5.903135949029839
],
[
4.79469375,
3.6273055824261865e-16,
3.6547719309701594
],
[
1.598231250000002,
5.112265735579813,
-2.951568046787873
],
[
4.794693750000001,
3.1651253630925256,
-1.8273860102309842
],
[
3.1964625,
0,
1.9572687846097734e-16
],
[
0,
0,
0
],
[
1.5982312500000018,
6.103665422249996,
3.523952759528064
],
[
4.794693750000001,
2.173725676422343,
1.2550010634530788
],
[
1.5982312500000024,
8.27739109867234,
-2.268951868652059
],
[
4.79469375,
6.190933104942487e-16,
7.0479056916332
],
[
1.5982312500000009,
2.173725676422343,
-1.2550011249137212
],
[
4.794693750000003,
6.103665422249996,
-3.5239529321051357
],
[
3.196462500000002,
5.518260732448227,
-7.801257287494715e-8
],
[
3.196462500000001,
2.7591303662241136,
4.778953900993715
],
[
6.392925000000001,
2.7591303662241136,
4.778953900993715
],
[
6.392925000000002,
5.518260732448227,
-7.801257243085794e-8
]
] |
[
[
6.392925,
0,
3.9145375692195467e-16
],
[
3.169056046915347e-15,
8.27739109867234,
-4.778954057018859
],
[
0,
0,
9.55790788
]
] |
[
59,
59,
59,
59,
59,
59,
40,
40,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -1.075418
| 0
| 0.004935
| 193
| 193
|
[
"Pr",
"Sb",
"Zr"
] |
mp-1215741
|
mp-1215741
|
Zn2Cr3FeO8
|
# generated using pymatgen
data_Zn2Cr3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01304239
_cell_length_b 6.01304380
_cell_length_c 6.01303530
_cell_angle_alpha 60.12894127
_cell_angle_beta 119.87099645
_cell_angle_gamma 119.87079421
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Cr3FeO8
_chemical_formula_sum 'Zn2 Cr3 Fe1 O8'
_cell_volume 154.18254040
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.24941400 0.75058600 0.75058700 1
Zn Zn1 1 0.00058700 0.99941200 0.99941400 1
Cr Cr2 1 0.62500200 0.87500300 0.37500200 1
Cr Cr3 1 0.62500400 0.37501000 0.87499800 1
Cr Cr4 1 0.12498900 0.37499500 0.37499400 1
Fe Fe5 1 0.62500100 0.37499900 0.37500100 1
O O6 1 0.86312800 0.13687200 0.13687400 1
O O7 1 0.38687300 0.61312600 0.61312700 1
O O8 1 0.86484900 0.59155200 0.13515300 1
O O9 1 0.86484900 0.13515100 0.59155400 1
O O10 1 0.40844900 0.13515100 0.13515300 1
O O11 1 0.38515200 0.15844700 0.61484900 1
O O12 1 0.38515200 0.61484800 0.15844700 1
O O13 1 0.84155300 0.61484800 0.61484800 1
|
# generated using pymatgen
data_Zn2Cr3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02477110
_cell_length_b 6.02477110
_cell_length_c 14.71449964
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Cr3FeO8
_chemical_formula_sum 'Zn6 Cr9 Fe3 O24'
_cell_volume 462.54845311
_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
Zn Zn0 1 0.33333333 0.66666667 0.54225333 1.0
Zn Zn1 1 0.33333333 0.66666667 0.79108000 1.0
Zn Zn2 1 0.00000000 0.00000000 0.87558667 1.0
Zn Zn3 1 0.00000000 0.00000000 0.12441333 1.0
Zn Zn4 1 0.66666667 0.33333333 0.20892000 1.0
Zn Zn5 1 0.66666667 0.33333333 0.45774667 1.0
Cr Cr6 1 0.66666667 0.83333333 0.33333333 1.0
Cr Cr7 1 0.16666667 0.33333333 0.33333333 1.0
Cr Cr8 1 0.16666667 0.83333333 0.33333333 1.0
Cr Cr9 1 0.33333333 0.16666667 0.66666667 1.0
Cr Cr10 1 0.83333333 0.66666667 0.66666667 1.0
Cr Cr11 1 0.83333333 0.16666667 0.66666667 1.0
Cr Cr12 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr13 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr14 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe15 1 0.33333333 0.66666667 0.16666667 1.0
Fe Fe16 1 1.00000000 1.00000000 0.50000000 1.0
Fe Fe17 1 0.66666667 0.33333333 0.83333333 1.0
O O18 1 0.33333333 0.66666667 0.92853967 1.0
O O19 1 0.33333333 0.66666667 0.40479367 1.0
O O20 1 0.63760067 0.81880033 0.07895233 1.0
O O21 1 0.18119967 0.36239933 0.07895233 1.0
O O22 1 0.18119967 0.81880033 0.07895233 1.0
O O23 1 0.02906600 0.51453300 0.25438100 1.0
O O24 1 0.48546700 0.97093400 0.25438100 1.0
O O25 1 0.48546700 0.51453300 0.25438100 1.0
O O26 1 0.00000000 0.00000000 0.26187300 1.0
O O27 1 0.00000000 0.00000000 0.73812700 1.0
O O28 1 0.30426733 0.15213367 0.41228567 1.0
O O29 1 0.84786633 0.69573267 0.41228567 1.0
O O30 1 0.84786633 0.15213367 0.41228567 1.0
O O31 1 0.69573267 0.84786633 0.58771433 1.0
O O32 1 0.15213367 0.30426733 0.58771433 1.0
O O33 1 0.15213367 0.84786633 0.58771433 1.0
O O34 1 0.66666667 0.33333333 0.59520633 1.0
O O35 1 0.66666667 0.33333333 0.07146033 1.0
O O36 1 0.97093400 0.48546700 0.74561900 1.0
O O37 1 0.51453300 0.02906600 0.74561900 1.0
O O38 1 0.51453300 0.48546700 0.74561900 1.0
O O39 1 0.36239933 0.18119967 0.92104767 1.0
O O40 1 0.81880033 0.63760067 0.92104767 1.0
O O41 1 0.81880033 0.18119967 0.92104767 1.0
|
[
[
5.214860187349282,
3.6910853788099542,
9.009004038296618
],
[
6.943634907542435,
4.914718249064855,
11.99557680115171
],
[
5.212507347172868,
1.8440919959644537,
5.998394863671747
],
[
2.605439620121463,
1.8440821607546871,
7.507505837895819
],
[
3.47214586665608,
4.30295836639356,
5.998358548261978
],
[
2.6053874644554966,
1.8440969135693364,
4.500982268621046
],
[
0.9509481172881866,
0.6730824155639408,
1.6428345376996036
],
[
4.25982854513972,
3.0151163291796155,
7.359126981296014
],
[
3.3187578812735046,
0.6646192175600715,
2.9890055517549796
],
[
0.9389910938659162,
0.6646192175600715,
4.366533353804404
],
[
1.7301682132363296,
2.909014086221175,
2.9889996496730404
],
[
1.8920239953559204,
3.0235795271834847,
6.012964975071132
],
[
4.271790782763508,
3.0235795271834847,
4.635431159986408
],
[
3.480611929876182,
0.7791797409174975,
6.012961869328946
]
] |
[
[
5.214201518856419,
0,
2.99479519524689
],
[
1.7335169136073911,
4.917604883131252,
2.994788825205821
],
[
0,
0,
6.0130353
]
] |
[
30,
30,
24,
24,
24,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.145086
| 0
| 0
| 166
| 166
|
[
"Cr",
"Fe",
"O",
"Zn"
] |
mp-22866
|
mp-22866
|
HoBi
|
# generated using pymatgen
data_HoBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46086091
_cell_length_b 4.46086091
_cell_length_c 4.46086091
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBi
_chemical_formula_sum 'Ho1 Bi1'
_cell_volume 62.76839861
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_HoBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30861000
_cell_length_b 6.30861000
_cell_length_c 6.30861000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBi
_chemical_formula_sum 'Ho4 Bi4'
_cell_volume 251.07359429
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi4 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.575479247205979,
1.8211388405045719,
4.46086091
]
] |
[
[
3.8632188708089683,
0,
2.2304304550000005
],
[
1.2877396236029897,
3.6422776810091446,
2.2304304550000005
],
[
0,
0,
4.46086091
]
] |
[
67,
83
] |
[
1,
1,
1
] | -0.82715
| 0
| 0
| 225
| 225
|
[
"Ho",
"Bi"
] |
mp-1187650
|
mp-1187650
|
Tm2ZnIn
|
# generated using pymatgen
data_Tm2ZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13106237
_cell_length_b 5.13106237
_cell_length_c 5.13106237
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2ZnIn
_chemical_formula_sum 'Tm2 Zn1 In1'
_cell_volume 95.52276488
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.25000000 0.25000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Tm2ZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25641799
_cell_length_b 7.25641799
_cell_length_c 7.25641799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2ZnIn
_chemical_formula_sum 'Tm8 Zn4 In4'
_cell_volume 382.09105844
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.44363036082239,
3.142121161223937,
7.696593555
],
[
1.4812101202741301,
1.0473737204079787,
2.5655311850000007
],
[
0,
0,
0
],
[
2.9624202405482607,
2.0947474408159583,
5.13106237
]
] |
[
[
4.4436303608223895,
0,
2.5655311849999998
],
[
1.481210120274131,
4.189494881631915,
2.5655311849999998
],
[
0,
0,
5.13106237
]
] |
[
69,
69,
30,
49
] |
[
1,
1,
1
] | -0.382746
| 0
| 0.005003
| 225
| 225
|
[
"In",
"Tm",
"Zn"
] |
mvc-15503
|
mvc-15503
|
Mg2Ni3O8
|
# generated using pymatgen
data_Mg2Ni3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77033137
_cell_length_b 5.77033137
_cell_length_c 4.78613400
_cell_angle_alpha 73.04296177
_cell_angle_beta 73.04296177
_cell_angle_gamma 58.81740814
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ni3O8
_chemical_formula_sum 'Mg2 Ni3 O8'
_cell_volume 128.47011161
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71980200 0.71980200 0.35062800 1
Mg Mg1 1 0.28019800 0.28019800 0.64937200 1
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1
Ni Ni3 1 0.74516700 0.25483300 0.00000000 1
Ni Ni4 1 0.25483300 0.74516700 0.00000000 1
O O5 1 0.39025200 0.39025200 0.94558100 1
O O6 1 0.60974800 0.60974800 0.05441900 1
O O7 1 0.89689700 0.89689700 0.90944300 1
O O8 1 0.10310300 0.10310300 0.09055700 1
O O9 1 0.33774100 0.88785100 0.60278400 1
O O10 1 0.88785100 0.33774100 0.60278400 1
O O11 1 0.11214900 0.66225900 0.39721600 1
O O12 1 0.66225900 0.11214900 0.39721600 1
|
# generated using pymatgen
data_Mg2Ni3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05352400
_cell_length_b 5.66688200
_cell_length_c 4.78613400
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.56017753
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ni3O8
_chemical_formula_sum 'Mg4 Ni6 O16'
_cell_volume 256.94022348
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28019800 0.00000000 0.35062800 1.0
Mg Mg1 1 0.21980200 0.50000000 0.64937200 1.0
Mg Mg2 1 0.78019800 0.50000000 0.35062800 1.0
Mg Mg3 1 0.71980200 0.00000000 0.64937200 1.0
Ni Ni4 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.25483300 0.00000000 1.0
Ni Ni6 1 0.00000000 0.74516700 0.00000000 1.0
Ni Ni7 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni8 1 0.50000000 0.75483300 0.00000000 1.0
Ni Ni9 1 0.50000000 0.24516700 0.00000000 1.0
O O10 1 0.10974800 0.50000000 0.94558100 1.0
O O11 1 0.39025200 0.00000000 0.05441900 1.0
O O12 1 0.10310300 0.00000000 0.90944300 1.0
O O13 1 0.39689700 0.50000000 0.09055700 1.0
O O14 1 0.38720400 0.27505500 0.60278400 1.0
O O15 1 0.38720400 0.72494500 0.60278400 1.0
O O16 1 0.11279600 0.77505500 0.39721600 1.0
O O17 1 0.11279600 0.22494500 0.39721600 1.0
O O18 1 0.60974800 0.00000000 0.94558100 1.0
O O19 1 0.89025200 0.50000000 0.05441900 1.0
O O20 1 0.60310300 0.50000000 0.90944300 1.0
O O21 1 0.89689700 0.00000000 0.09055700 1.0
O O22 1 0.88720400 0.77505500 0.60278400 1.0
O O23 1 0.88720400 0.22494500 0.60278400 1.0
O O24 1 0.61279600 0.27505500 0.39721600 1.0
O O25 1 0.61279600 0.72494500 0.39721600 1.0
|
[
[
2.362135771544417,
3.500529981486181,
-0.3727486523469365
],
[
1.3674563668032815,
1.362654590779777,
1.9645385802948812
],
[
2.2890253359543733,
0,
-0.697948907763289
],
[
4.361835438425784,
1.2392999141042507,
3.6653241311950544
],
[
3.9458073718306608,
3.6238846581617064,
-3.4694320187736887
],
[
-0.0819797001246642,
1.8978675056959344,
3.3418711118485183
],
[
3.811571838472362,
2.965317066570023,
-1.7500811839005748
],
[
-0.34640537867926374,
4.3617756533116205,
1.9583013803373193
],
[
4.075997517026962,
0.501408918954337,
-0.36651145238937394
],
[
1.0651702182121938,
4.317783285670902,
-1.7233052787254381
],
[
1.5319157421094627,
1.6424968206216768,
-0.1925451933375066
],
[
2.1976763962382355,
3.220687751644281,
1.7843351212854506
],
[
2.6644219201355037,
0.5454012865950549,
3.315095206673382
]
] |
[
[
4.578050671908747,
0,
-1.395897815526578
],
[
-0.8484585335610484,
4.863184572265958,
-2.782643626525478
],
[
0,
0,
5.77033137
]
] |
[
12,
12,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.441579
| 1.1972
| 0.065733
| 12
| 12
|
[
"Mg",
"Ni",
"O"
] |
mp-21386
|
mp-21386
|
Eu(PIr)2
|
# generated using pymatgen
data_Eu(PIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72474748
_cell_length_b 6.72474748
_cell_length_c 7.11882500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999487
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(PIr)2
_chemical_formula_sum 'Eu3 P6 Ir6'
_cell_volume 278.79882083
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.39567800 0.39567800 0.50000000 1
Eu Eu1 1 0.60432200 0.00000000 0.16666700 1
Eu Eu2 1 0.00000000 0.60432200 0.83333300 1
P P3 1 0.88227700 0.22190200 0.54351900 1
P P4 1 0.22190200 0.88227700 0.45648100 1
P P5 1 0.11772300 0.33962600 0.12314800 1
P P6 1 0.77809800 0.66037400 0.21018500 1
P P7 1 0.33962600 0.11772300 0.87685200 1
P P8 1 0.66037400 0.77809800 0.78981500 1
Ir Ir9 1 0.86872000 0.86872000 0.50000000 1
Ir Ir10 1 0.13128000 0.00000000 0.16666700 1
Ir Ir11 1 0.48656100 0.48656100 0.00000000 1
Ir Ir12 1 0.00000000 0.51343900 0.33333300 1
Ir Ir13 1 0.51343900 0.00000000 0.66666700 1
Ir Ir14 1 0.00000000 0.13128000 0.83333300 1
|
# generated using pymatgen
data_Eu(PIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72474748
_cell_length_b 6.72474748
_cell_length_c 7.11882500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(PIr)2
_chemical_formula_sum 'Eu3 P6 Ir6'
_cell_volume 278.79880654
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.39567800 0.39567800 0.50000000 1.0
Eu Eu1 1 0.60432200 0.00000000 0.16666667 1.0
Eu Eu2 1 0.00000000 0.60432200 0.83333333 1.0
P P3 1 0.88227700 0.22190200 0.54351900 1.0
P P4 1 0.22190200 0.88227700 0.45648100 1.0
P P5 1 0.11772300 0.33962500 0.12314767 1.0
P P6 1 0.77809800 0.66037500 0.21018567 1.0
P P7 1 0.33962500 0.11772300 0.87685233 1.0
P P8 1 0.66037500 0.77809800 0.78981433 1.0
Ir Ir9 1 0.86872000 0.86872000 0.50000000 1.0
Ir Ir10 1 0.13128000 0.00000000 0.16666667 1.0
Ir Ir11 1 0.48656100 0.48656100 0.00000000 1.0
Ir Ir12 1 0.00000000 0.51343900 0.33333333 1.0
Ir Ir13 1 0.51343900 0.00000000 0.66666667 1.0
Ir Ir14 1 0.00000000 0.13128000 0.83333333 1.0
|
[
[
0.7015391610058459,
5.823802001189656,
3.559412500000002
],
[
1.3304174198561747,
2.30435032822672,
5.932351793725001
],
[
4.6927914205743715,
3.5194516729629357,
1.1864732062750023
],
[
-0.35028876102082146,
1.9779087546540366,
3.2496083548250008
],
[
3.0120852396973747,
3.8458932465356193,
3.8692166451750016
],
[
5.186969614581927,
1.2923191354699883,
6.242155938900002
],
[
-1.4743068528429104,
5.138200734401606,
5.622554767375
],
[
1.8245956138637294,
4.531482865719668,
0.8766690611000019
],
[
1.8880671478752882,
0.6856012667880506,
1.4962702326250004
],
[
-2.47954908308963,
5.823802001189656,
3.5594125000000005
],
[
2.9209615419039103,
5.059253274473478,
5.932351793725002
],
[
3.452747889109501,
5.15242209828452e-18,
7.118825000000001
],
[
4.9983740568816435,
2.9901670756888157,
4.745883333333336
],
[
1.6360000561634465,
2.8336349255008395,
2.372941666666668
],
[
6.28333554262211,
0.7645487267161781,
1.186473206275002
]
] |
[
[
6.724748001436395,
0,
1.9049660689509205e-15
],
[
-3.3623740007181993,
5.823802001189656,
4.1177202382281153e-16
],
[
0,
0,
7.118825
]
] |
[
63,
63,
63,
15,
15,
15,
15,
15,
15,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.949582
| 0.2109
| 0
| 154
| 154
|
[
"Eu",
"Ir",
"P"
] |
mvc-6007
|
mvc-6007
|
MgMn2O4
|
# generated using pymatgen
data_MgMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02880125
_cell_length_b 6.02880125
_cell_length_c 6.02880125
_cell_angle_alpha 118.64196875
_cell_angle_beta 118.64196875
_cell_angle_gamma 92.36872695
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn2O4
_chemical_formula_sum 'Mg2 Mn4 O8'
_cell_volume 157.97956401
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Mn Mn2 1 0.37500000 0.12500000 0.75000000 1
Mn Mn3 1 0.37500000 0.62500000 0.25000000 1
Mn Mn4 1 0.87500000 0.62500000 0.25000000 1
Mn Mn5 1 0.37500000 0.62500000 0.75000000 1
O O6 1 0.10806000 0.87510700 0.70296600 1
O O7 1 0.59490700 0.89194000 0.76704700 1
O O8 1 0.12489300 0.82786000 0.23295300 1
O O9 1 0.57786000 0.84490700 0.20296600 1
O O10 1 0.62510700 0.42214000 0.26704700 1
O O11 1 0.15509300 0.35806000 0.73295300 1
O O12 1 0.17214000 0.40509300 0.29703400 1
O O13 1 0.64194000 0.37489300 0.79703400 1
|
# generated using pymatgen
data_MgMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15212600
_cell_length_b 6.15212600
_cell_length_c 8.34796200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn2O4
_chemical_formula_sum 'Mg4 Mn8 O16'
_cell_volume 315.95912751
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg2 1 0.50000000 0.00000000 0.75000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn4 1 0.50000000 0.25000000 0.12500000 1.0
Mn Mn5 1 0.00000000 0.25000000 0.62500000 1.0
Mn Mn6 1 0.25000000 0.00000000 0.37500000 1.0
Mn Mn7 1 0.25000000 0.50000000 0.87500000 1.0
Mn Mn8 1 0.00000000 0.75000000 0.62500000 1.0
Mn Mn9 1 0.50000000 0.75000000 0.12500000 1.0
Mn Mn10 1 0.75000000 0.50000000 0.87500000 1.0
Mn Mn11 1 0.75000000 0.00000000 0.37500000 1.0
O O12 1 0.46795950 0.23500650 0.35989950 1.0
O O13 1 0.73500650 0.03204050 0.14010050 1.0
O O14 1 0.26499350 0.96795950 0.14010050 1.0
O O15 1 0.96795950 0.23500650 0.39010050 1.0
O O16 1 0.23500650 0.03204050 0.60989950 1.0
O O17 1 0.26499350 0.46795950 0.10989950 1.0
O O18 1 0.53204050 0.76499350 0.35989950 1.0
O O19 1 0.53204050 0.26499350 0.89010050 1.0
O O20 1 0.96795950 0.73500650 0.85989950 1.0
O O21 1 0.23500650 0.53204050 0.64010050 1.0
O O22 1 0.76499350 0.46795950 0.64010050 1.0
O O23 1 0.46795950 0.73500650 0.89010050 1.0
O O24 1 0.73500650 0.53204050 0.10989950 1.0
O O25 1 0.76499350 0.96795950 0.60989950 1.0
O O26 1 0.03204050 0.26499350 0.85989950 1.0
O O27 1 0.03204050 0.76499350 0.39010050 1.0
|
[
[
0.07391211525227226,
3.7143920382693545,
-0.124586107981696
],
[
0,
0,
0
],
[
0.036956057626135845,
1.8571960191346768,
2.952107571009152
],
[
2.6824908129256877,
1.857196019134677,
-1.507200312342655
],
[
2.6824908129256877,
1.8571960191346772,
1.5072003126573448
],
[
-1.677459035738717,
4.333457377980913,
2.82752146292256
],
[
0.9813852838374557,
0.8525322131462992,
1.5409652939486902
],
[
0.8043336271913595,
0.6185354197807652,
4.286692576120824
],
[
2.0186639149997014,
2.946290432414276,
3.0124711357241014
],
[
2.0160556174113906,
3.1792273859182236,
-0.2030728693112793
],
[
3.3463177108516735,
0.7681016058550787,
0.0019294895905876857
],
[
-0.7304215119390878,
3.0958566184885883,
1.6175225658974788
],
[
3.348926008439984,
0.5351646523511304,
3.217473494625968
],
[
-0.9074731685851837,
2.8618598251230543,
4.363249848069613
]
] |
[
[
5.291069510599103,
0,
-2.8898145167036136
],
[
-3.4288301867297055,
4.952522717692473,
-0.24917221617318475
],
[
0,
0,
6.028801249999999
]
] |
[
12,
12,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.321214
| 0.9118
| 0.020099
| 88
| 88
|
[
"Mg",
"Mn",
"O"
] |
mp-978274
|
mp-978274
|
MgCd
|
# generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19328629
_cell_length_b 8.19328629
_cell_length_c 4.97684000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.04686291
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd
_chemical_formula_sum 'Mg3 Cd3'
_cell_volume 130.28972434
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.99483900 0.00516100 0.00000000 1
Mg Mg1 1 0.66510800 0.33489200 0.00000000 1
Mg Mg2 1 0.78251800 0.21748200 0.50000000 1
Cd Cd3 1 0.33009300 0.66990700 0.00000000 1
Cd Cd4 1 0.44611100 0.55388900 0.50000000 1
Cd Cd5 1 0.11465900 0.88534100 0.50000000 1
|
# generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26039000
_cell_length_b 16.05894199
_cell_length_c 4.97684000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd
_chemical_formula_sum 'Mg6 Cd6'
_cell_volume 260.57944850
_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
Mg Mg0 1 0.50000000 0.50516100 0.00000000 1.0
Mg Mg1 1 0.50000000 0.83489200 0.00000000 1.0
Mg Mg2 1 0.50000000 0.71748200 0.50000000 1.0
Mg Mg3 1 0.00000000 0.00516100 0.00000000 1.0
Mg Mg4 1 0.00000000 0.33489200 0.00000000 1.0
Mg Mg5 1 0.00000000 0.21748200 0.50000000 1.0
Cd Cd6 1 0.00000000 0.66990700 0.00000000 1.0
Cd Cd7 1 0.00000000 0.55388900 0.50000000 1.0
Cd Cd8 1 0.00000000 0.88534100 0.50000000 1.0
Cd Cd9 1 0.50000000 0.16990700 0.00000000 1.0
Cd Cd10 1 0.50000000 0.05388900 0.50000000 1.0
Cd Cd11 1 0.50000000 0.38534100 0.50000000 1.0
|
[
[
3.178711829085109,
4.97684,
7.4633526076866294
],
[
2.1251545900584303,
4.97684,
2.274091631414981
],
[
2.50030328834316,
2.48842,
4.121874009244346
],
[
1.054713902247692,
4.97684,
5.1949580823169095
],
[
1.425414878975379,
2.48842,
7.020833356237421
],
[
0.3663586968454899,
2.48842,
1.8044875194577739
]
] |
[
[
3.1952022679902057,
0,
-0.6487105765133759
],
[
8.003369127816671e-16,
4.97684,
3.0474355879342566e-16
],
[
0,
0,
8.19328629
]
] |
[
12,
12,
12,
48,
48,
48
] |
[
1,
1,
1
] | -0.098931
| 0
| 0
| 38
| 38
|
[
"Mg",
"Cd"
] |
mp-1220445
|
mp-1220445
|
NdUCo10
|
# generated using pymatgen
data_NdUCo10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92807500
_cell_length_b 4.80344131
_cell_length_c 8.31230313
_cell_angle_alpha 89.99999075
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdUCo10
_chemical_formula_sum 'Nd1 U1 Co10'
_cell_volume 156.83884394
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00017700 0.00000000 1
U U1 1 0.00000000 0.49977000 0.50000000 1
Co Co2 1 0.00000000 0.00011900 0.34988000 1
Co Co3 1 0.00000000 0.49991400 0.80650300 1
Co Co4 1 0.00000000 0.49991400 0.19349700 1
Co Co5 1 0.00000000 0.00011900 0.65011900 1
Co Co6 1 0.50000000 0.00004200 0.50000000 1
Co Co7 1 0.50000000 0.49993200 0.00000000 1
Co Co8 1 0.50000000 0.25362900 0.25836300 1
Co Co9 1 0.50000000 0.74627900 0.74163400 1
Co Co10 1 0.50000000 0.74627900 0.25836600 1
Co Co11 1 0.50000000 0.25362900 0.74163700 1
|
# generated using pymatgen
data_NdUCo10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92807500
_cell_length_b 4.80344131
_cell_length_c 8.31230313
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdUCo10
_chemical_formula_sum 'Nd1 U1 Co10'
_cell_volume 156.83884398
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
U U1 1 0.00000000 0.50000000 0.50000000 1.0
Co Co2 1 0.00000000 0.00000000 0.34988000 1.0
Co Co3 1 0.00000000 0.50000000 0.80650300 1.0
Co Co4 1 0.00000000 0.50000000 0.19349700 1.0
Co Co5 1 0.00000000 0.00000000 0.65012000 1.0
Co Co6 1 0.50000000 0.00000000 0.50000000 1.0
Co Co7 1 0.50000000 0.50000000 0.00000000 1.0
Co Co8 1 0.50000000 0.25345200 0.25836300 1.0
Co Co9 1 0.50000000 0.74654800 0.74163700 1.0
Co Co10 1 0.50000000 0.74654800 0.25836300 1.0
Co Co11 1 0.50000000 0.25345200 0.74163700 1.0
|
[
[
-5.206029337287481e-20,
0.0008502091118699892,
1.3726027219926825e-10
],
[
-1.4699532666080025e-16,
2.4006158634986696,
4.156151952562521
],
[
-3.500098819984239e-20,
0.0005716095158899928,
2.9083086192166827
],
[
-1.4703768079778158e-16,
2.4013075590473094,
6.703897798928581
],
[
-1.4703768079778158e-16,
2.4013075590473094,
1.6084061064198005
],
[
-3.500098819984239e-20,
0.0005716095158899928,
5.403986198664753
],
[
1.9640375,
0.00020174453501999742,
4.15615156503257
],
[
1.9640374999999999,
2.4013940209908893,
3.876881492791585e-7
],
[
1.9640375,
1.2182920160139745,
2.1475917702608545
],
[
1.9640374999999999,
3.5847073773854445,
6.164687198240175
],
[
1.9640374999999999,
3.5847073773854445,
2.147617089211335
],
[
1.9640375,
1.2182920160139745,
6.164711753108475
]
] |
[
[
3.928075,
0,
2.4052522377803696e-16
],
[
-2.9412595125917973e-16,
4.803441309999939,
7.754817638376737e-7
],
[
0,
0,
8.31230313
]
] |
[
60,
92,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.047543
| 0
| 0.052668
| 47
| 47
|
[
"Co",
"Nd",
"U"
] |
mp-1077301
|
mp-1077301
|
EuC2
|
# generated using pymatgen
data_EuC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02683103
_cell_length_b 4.02683103
_cell_length_c 7.41705378
_cell_angle_alpha 76.34300803
_cell_angle_beta 76.34300803
_cell_angle_gamma 64.66385565
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuC2
_chemical_formula_sum 'Eu2 C4'
_cell_volume 104.37175557
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18377200 0.81622800 0.75000000 1
Eu Eu1 1 0.81622800 0.18377200 0.25000000 1
C C2 1 0.85765000 0.57384700 0.55866100 1
C C3 1 0.42615300 0.14235000 0.94133900 1
C C4 1 0.14235000 0.42615300 0.44133900 1
C C5 1 0.57384700 0.85765000 0.05866100 1
|
# generated using pymatgen
data_EuC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80505400
_cell_length_b 4.30728600
_cell_length_c 7.41705378
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.22622579
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuC2
_chemical_formula_sum 'Eu4 C8'
_cell_volume 208.74351086
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81622800 0.75000000 1.0
Eu Eu1 1 0.00000000 0.18377200 0.25000000 1.0
Eu Eu2 1 0.50000000 0.31622800 0.75000000 1.0
Eu Eu3 1 0.50000000 0.68377200 0.25000000 1.0
C C4 1 0.78425150 0.35809850 0.55866100 1.0
C C5 1 0.21574850 0.35809850 0.94133900 1.0
C C6 1 0.21574850 0.64190150 0.44133900 1.0
C C7 1 0.78425150 0.64190150 0.05866100 1.0
C C8 1 0.28425150 0.85809850 0.55866100 1.0
C C9 1 0.71574850 0.85809850 0.94133900 1.0
C C10 1 0.71574850 0.14190150 0.44133900 1.0
C C11 1 0.28425150 0.14190150 0.05866100 1.0
|
[
[
1.9779769919204107,
2.9353205830839606,
2.8050337026626493
],
[
3.4773173503599795,
0.6608811927482338,
6.513560592662649
],
[
1.887076307251304,
0.5119193227897127,
3.813950842003409
],
[
4.241019450062266,
2.0636696004559774,
1.7961165633218892
],
[
3.568218035029086,
3.0842824530424813,
5.50464345332189
],
[
1.2142748922181241,
1.5325321753762167,
7.522477732003408
]
] |
[
[
3.9129789242104236,
0,
0.9507702576626493
],
[
1.542315418069967,
3.5962017758321942,
0.9507702576626493
],
[
0,
0,
7.41705378
]
] |
[
63,
63,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.008645
| 0
| 0.039236
| 15
| 15
|
[
"C",
"Eu"
] |
mp-1224599
|
mp-1224599
|
GdYH4
|
# generated using pymatgen
data_GdYH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66038900
_cell_length_b 3.66038900
_cell_length_c 5.18308000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdYH4
_chemical_formula_sum 'Gd1 Y1 H4'
_cell_volume 69.44522595
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.50000000 0.50000000 0.50000000 1
H H2 1 0.50000000 0.00000000 0.74871100 1
H H3 1 0.00000000 0.50000000 0.25128900 1
H H4 1 0.50000000 0.00000000 0.25128900 1
H H5 1 0.00000000 0.50000000 0.74871100 1
|
# generated using pymatgen
data_GdYH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66038900
_cell_length_b 3.66038900
_cell_length_c 5.18308000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdYH4
_chemical_formula_sum 'Gd1 Y1 H4'
_cell_volume 69.44522595
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
H H2 1 0.50000000 0.00000000 0.74871100 1.0
H H3 1 0.00000000 0.50000000 0.25128900 1.0
H H4 1 0.50000000 0.00000000 0.25128900 1.0
H H5 1 0.00000000 0.50000000 0.74871100 1.0
|
[
[
0,
0,
0
],
[
1.8301944999999997,
1.8301945,
2.5915400000000006
],
[
1.8301945,
0,
3.8806290098800003
],
[
-1.1206709181210453e-16,
1.8301945,
1.30245099012
],
[
1.8301945,
0,
1.30245099012
],
[
-1.1206709181210453e-16,
1.8301945,
3.8806290098800003
]
] |
[
[
3.660389,
0,
2.2413418362420907e-16
],
[
-2.2413418362420907e-16,
3.660389,
2.2413418362420907e-16
],
[
0,
0,
5.18308
]
] |
[
64,
39,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.791071
| 0
| 0.006942
| 123
| 123
|
[
"Gd",
"H",
"Y"
] |
mp-30907
|
mp-30907
|
Dy3Co11B4
|
# generated using pymatgen
data_Dy3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02483856
_cell_length_b 5.02483856
_cell_length_c 9.75566400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000732
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Co11B4
_chemical_formula_sum 'Dy3 Co11 B4'
_cell_volume 213.32004144
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.65836400 1
Dy Dy1 1 0.00000000 0.00000000 0.34163600 1
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.50000000 0.50000000 0.50000000 1
Co Co4 1 0.00000000 0.50000000 0.50000000 1
Co Co5 1 0.50000000 0.00000000 0.20251100 1
Co Co6 1 0.50000000 0.50000000 0.20251100 1
Co Co7 1 0.00000000 0.50000000 0.20251100 1
Co Co8 1 0.50000000 0.00000000 0.79748900 1
Co Co9 1 0.50000000 0.50000000 0.79748900 1
Co Co10 1 0.00000000 0.50000000 0.79748900 1
Co Co11 1 0.33333300 0.66666700 0.00000000 1
Co Co12 1 0.66666700 0.33333300 0.00000000 1
Co Co13 1 0.50000000 0.00000000 0.50000000 1
B B14 1 0.33333300 0.66666700 0.65027600 1
B B15 1 0.66666700 0.33333300 0.65027600 1
B B16 1 0.66666700 0.33333300 0.34972400 1
B B17 1 0.33333300 0.66666700 0.34972400 1
|
# generated using pymatgen
data_Dy3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02483856
_cell_length_b 5.02483856
_cell_length_c 9.75566400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Co11B4
_chemical_formula_sum 'Dy3 Co11 B4'
_cell_volume 213.32005751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.65836400 1.0
Dy Dy1 1 0.00000000 0.00000000 0.34163600 1.0
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.50000000 0.50000000 0.50000000 1.0
Co Co4 1 0.00000000 0.50000000 0.50000000 1.0
Co Co5 1 0.50000000 0.00000000 0.20251100 1.0
Co Co6 1 0.50000000 0.50000000 0.20251100 1.0
Co Co7 1 0.00000000 0.50000000 0.20251100 1.0
Co Co8 1 0.50000000 0.00000000 0.79748900 1.0
Co Co9 1 0.50000000 0.50000000 0.79748900 1.0
Co Co10 1 0.00000000 0.50000000 0.79748900 1.0
Co Co11 1 0.33333333 0.66666667 0.00000000 1.0
Co Co12 1 0.66666667 0.33333333 0.00000000 1.0
Co Co13 1 0.50000000 0.00000000 0.50000000 1.0
B B14 1 0.33333333 0.66666667 0.65027600 1.0
B B15 1 0.66666667 0.33333333 0.65027600 1.0
B B16 1 0.66666667 0.33333333 0.34972400 1.0
B B17 1 0.33333333 0.66666667 0.34972400 1.0
|
[
[
0,
0,
3.332886026304
],
[
0,
0,
6.422777973695999
],
[
0,
0,
0
],
[
-1.3322676295501878e-15,
4.351638003366565,
4.877832000000001
],
[
3.768628503032251,
2.1758190016832826,
4.8778320000000015
],
[
1.25620950101075,
2.1758190016832826,
7.780034727696
],
[
-1.3322676295501878e-15,
4.351638003366565,
7.780034727696001
],
[
3.768628503032251,
2.1758190016832826,
7.780034727696001
],
[
1.25620950101075,
2.1758190016832826,
1.9756292723040008
],
[
-1.3322676295501878e-15,
4.351638003366565,
1.975629272304001
],
[
3.768628503032251,
2.1758190016832826,
1.9756292723040014
],
[
2.512419002021501,
1.4505460011221882,
1.0515080465217856e-15
],
[
-6.471705022984367e-16,
2.9010920022443765,
6.795953347292977e-16
],
[
1.25620950101075,
2.1758190016832826,
4.877832000000001
],
[
2.512419002021501,
1.4505460011221882,
3.4117898367360024
],
[
-6.471705022984367e-16,
2.9010920022443765,
3.411789836736002
],
[
-6.471705022984367e-16,
2.9010920022443765,
6.343874163264001
],
[
2.512419002021501,
1.4505460011221882,
6.343874163264001
]
] |
[
[
5.024838004043002,
0,
1.4234207583142733e-15
],
[
-2.5124190020215025,
4.351638003366565,
3.076826229368097e-16
],
[
0,
0,
9.755664
]
] |
[
66,
66,
66,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.37037
| 0
| 0.00465
| 191
| 191
|
[
"B",
"Co",
"Dy"
] |
mp-1228058
|
mp-1228058
|
Ba3MgTaNbO9
|
# generated using pymatgen
data_Ba3MgTaNbO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85185244
_cell_length_b 5.85185244
_cell_length_c 7.19077300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000498
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3MgTaNbO9
_chemical_formula_sum 'Ba3 Mg1 Ta1 Nb1 O9'
_cell_volume 213.25190622
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00044700 1
Ba Ba1 1 0.66666700 0.33333300 0.66477000 1
Ba Ba2 1 0.00000000 0.00000000 0.33472200 1
Mg Mg3 1 0.33333300 0.66666700 0.49853700 1
Ta Ta4 1 0.66666700 0.33333300 0.17653700 1
Nb Nb5 1 0.00000000 0.00000000 0.82223000 1
O O6 1 0.99017300 0.49508600 0.32442800 1
O O7 1 0.50491400 0.49508600 0.32442800 1
O O8 1 0.50491400 0.00982700 0.32442800 1
O O9 1 0.67527300 0.83763600 0.67542500 1
O O10 1 0.16236400 0.83763600 0.67542500 1
O O11 1 0.16236400 0.32472700 0.67542500 1
O O12 1 0.83219600 0.16780400 0.00106500 1
O O13 1 0.83219600 0.66439100 0.00106500 1
O O14 1 0.33560900 0.16780400 0.00106500 1
|
# generated using pymatgen
data_Ba3MgTaNbO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85185244
_cell_length_b 5.85185244
_cell_length_c 7.19077300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3MgTaNbO9
_chemical_formula_sum 'Ba3 Mg1 Ta1 Nb1 O9'
_cell_volume 213.25191688
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00044700 1.0
Ba Ba1 1 0.66666667 0.33333333 0.66477000 1.0
Ba Ba2 1 0.00000000 0.00000000 0.33472200 1.0
Mg Mg3 1 0.33333333 0.66666667 0.49853700 1.0
Ta Ta4 1 0.66666667 0.33333333 0.17653700 1.0
Nb Nb5 1 0.00000000 0.00000000 0.82223000 1.0
O O6 1 0.99017300 0.49508650 0.32442800 1.0
O O7 1 0.50491350 0.49508650 0.32442800 1.0
O O8 1 0.50491350 0.00982700 0.32442800 1.0
O O9 1 0.67527300 0.83763650 0.67542500 1.0
O O10 1 0.16236350 0.83763650 0.67542500 1.0
O O11 1 0.16236350 0.32472700 0.67542500 1.0
O O12 1 0.83219600 0.16780400 0.00106500 1.0
O O13 1 0.83219600 0.66439200 0.00106500 1.0
O O14 1 0.33560800 0.16780400 0.00106500 1.0
|
[
[
2.9259259997577076,
1.68928433313163,
7.187558724469001
],
[
-8.99143574446136e-16,
3.37856866626326,
2.410562832790002
],
[
0,
0,
4.783863079894
],
[
2.9259259997577076,
1.68928433313163,
3.6059066008990013
],
[
-8.99143574446136e-16,
3.37856866626326,
5.921335506899001
],
[
0,
0,
1.2783037162100006
],
[
-1.4198319247164262,
2.558824861483473,
4.8578848971560005
],
[
-1.40120975290062e-15,
5.018046140116839,
4.857884897156001
],
[
1.4198319247164253,
2.558824861483474,
4.857884897156001
],
[
1.4251922211479813,
0.8228318165407528,
2.333945146475001
],
[
2.925925999757707,
3.4221792306073873,
2.3339451464750014
],
[
4.426659778367434,
0.8228318165407525,
2.333945146475001
],
[
-7.610796943808832e-16,
1.700812009420921,
7.183114826755
],
[
-1.4529768144416815,
4.217441926831432,
7.183114826755001
],
[
1.452976814441679,
4.217441926831432,
7.183114826755002
]
] |
[
[
5.851851999515415,
0,
1.6576947563266846e-15
],
[
-2.925925999757709,
5.0678529993948915,
3.583226179864314e-16
],
[
0,
0,
7.190773
]
] |
[
56,
56,
56,
12,
73,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.342324
| 2.8443
| 0
| 156
| 156
|
[
"Ba",
"Mg",
"Nb",
"O",
"Ta"
] |
mp-12798
|
mp-12798
|
Ni3Pt
|
# generated using pymatgen
data_Ni3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64850200
_cell_length_b 3.64850200
_cell_length_c 3.64850200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Pt
_chemical_formula_sum 'Ni3 Pt1'
_cell_volume 48.56727825
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.00000000 0.50000000 1
Ni Ni1 1 0.00000000 0.50000000 0.50000000 1
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ni3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64850200
_cell_length_b 3.64850200
_cell_length_c 3.64850200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Pt
_chemical_formula_sum 'Ni3 Pt1'
_cell_volume 48.56727825
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni1 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.824251,
0,
1.8242510000000003
],
[
-1.1170315739956792e-16,
1.824251,
1.8242510000000003
],
[
1.8242509999999998,
1.824251,
2.2340631479913584e-16
],
[
0,
0,
0
]
] |
[
[
3.648502,
0,
2.2340631479913584e-16
],
[
-2.2340631479913584e-16,
3.648502,
2.2340631479913584e-16
],
[
0,
0,
3.648502
]
] |
[
28,
28,
28,
78
] |
[
1,
1,
1
] | -0.069349
| 0
| 0
| 221
| 221
|
[
"Ni",
"Pt"
] |
mp-1111217
|
mp-1111217
|
K2RbCrF6
|
# generated using pymatgen
data_K2RbCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44735100
_cell_length_b 6.44735146
_cell_length_c 6.44735123
_cell_angle_alpha 59.99999699
_cell_angle_beta 59.99999607
_cell_angle_gamma 59.99999725
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbCrF6
_chemical_formula_sum 'K2 Rb1 Cr1 F6'
_cell_volume 189.50861614
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.21199100 0.78800900 0.21199100 1
F F5 1 0.78800900 0.78800900 0.21199100 1
F F6 1 0.78800900 0.21199100 0.78800900 1
F F7 1 0.78800900 0.21199100 0.21199100 1
F F8 1 0.21199100 0.78800900 0.78800900 1
F F9 1 0.21199100 0.21199100 0.78800900 1
|
# generated using pymatgen
data_K2RbCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11793133
_cell_length_b 9.11793133
_cell_length_c 9.11793133
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbCrF6
_chemical_formula_sum 'K8 Rb4 Cr4 F24'
_cell_volume 758.03446349
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.75000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.25000000 0.25000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.75000000 0.75000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.75000000 0.25000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb9 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb10 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb11 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr12 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr13 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr14 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.00000000 0.21199100 1.0
F F17 1 0.28800900 0.00000000 0.50000000 1.0
F F18 1 0.00000000 0.00000000 0.78800900 1.0
F F19 1 0.00000000 0.71199100 0.50000000 1.0
F F20 1 0.00000000 0.28800900 0.50000000 1.0
F F21 1 0.71199100 0.00000000 0.50000000 1.0
F F22 1 0.00000000 0.50000000 0.71199100 1.0
F F23 1 0.28800900 0.50000000 0.00000000 1.0
F F24 1 0.00000000 0.50000000 0.28800900 1.0
F F25 1 0.00000000 0.21199100 0.00000000 1.0
F F26 1 0.00000000 0.78800900 0.00000000 1.0
F F27 1 0.71199100 0.50000000 0.00000000 1.0
F F28 1 0.50000000 0.00000000 0.71199100 1.0
F F29 1 0.78800900 0.00000000 0.00000000 1.0
F F30 1 0.50000000 0.00000000 0.28800900 1.0
F F31 1 0.50000000 0.71199100 0.00000000 1.0
F F32 1 0.50000000 0.28800900 0.00000000 1.0
F F33 1 0.21199100 0.00000000 0.00000000 1.0
F F34 1 0.50000000 0.50000000 0.21199100 1.0
F F35 1 0.78800900 0.50000000 0.50000000 1.0
F F36 1 0.50000000 0.50000000 0.78800900 1.0
F F37 1 0.50000000 0.21199100 0.50000000 1.0
F F38 1 0.50000000 0.78800900 0.50000000 1.0
F F39 1 0.21199100 0.50000000 0.50000000 1.0
|
[
[
5.583569814173311,
3.9481799967749733,
9.671027027753501
],
[
1.8611899380577699,
1.31605999892499,
3.2236756759178338
],
[
3.7223798761155416,
2.6321199978499816,
6.4473513518356675
],
[
0,
0,
0
],
[
2.650300846249159,
4.148268494771533,
8.304246414632123
],
[
5.866537687595862,
4.148268494771532,
6.447351576383484
],
[
4.794458905981923,
1.1159715009284301,
4.590456289039213
],
[
2.650300846249159,
4.148268494771532,
4.590456208198262
],
[
4.794458905981924,
1.1159715009284308,
8.304246495473075
],
[
1.5782220646352194,
1.1159715009284312,
6.4473511272878525
]
] |
[
[
5.5835700296634885,
0,
3.223675941003965
],
[
1.8611897225675926,
5.264239995699964,
3.223675800659477
],
[
0,
0,
6.447350962007893
]
] |
[
19,
19,
37,
24,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.045181
| 4.5029
| 0.053049
| 225
| 225
|
[
"Cr",
"F",
"K",
"Rb"
] |
mp-1114283
|
mp-1114283
|
CsK2AlF6
|
# generated using pymatgen
data_CsK2AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52166140
_cell_length_b 6.52166140
_cell_length_c 6.52166140
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsK2AlF6
_chemical_formula_sum 'Cs1 K2 Al1 F6'
_cell_volume 196.13709670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
K K2 1 0.25000000 0.25000000 0.25000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.80079700 0.19920300 0.19920300 1
F F5 1 0.19920300 0.19920300 0.80079700 1
F F6 1 0.19920300 0.80079700 0.80079700 1
F F7 1 0.19920300 0.80079700 0.19920300 1
F F8 1 0.80079700 0.19920300 0.80079700 1
F F9 1 0.80079700 0.80079700 0.19920300 1
|
# generated using pymatgen
data_CsK2AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22302200
_cell_length_b 9.22302200
_cell_length_c 9.22302200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsK2AlF6
_chemical_formula_sum 'Cs4 K8 Al4 F24'
_cell_volume 784.54838706
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.00000000 1.0
K K4 1 0.75000000 0.25000000 0.25000000 1.0
K K5 1 0.75000000 0.25000000 0.75000000 1.0
K K6 1 0.75000000 0.75000000 0.75000000 1.0
K K7 1 0.75000000 0.75000000 0.25000000 1.0
K K8 1 0.25000000 0.25000000 0.75000000 1.0
K K9 1 0.25000000 0.25000000 0.25000000 1.0
K K10 1 0.25000000 0.75000000 0.25000000 1.0
K K11 1 0.25000000 0.75000000 0.75000000 1.0
Al Al12 1 0.00000000 0.00000000 0.00000000 1.0
Al Al13 1 0.00000000 0.50000000 0.50000000 1.0
Al Al14 1 0.50000000 0.00000000 0.50000000 1.0
Al Al15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.19920300 0.00000000 1.0
F F17 1 0.69920300 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.80079700 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.69920300 1.0
F F20 1 0.00000000 0.50000000 0.30079700 1.0
F F21 1 0.80079700 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.69920300 0.50000000 1.0
F F23 1 0.69920300 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.30079700 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.19920300 1.0
F F26 1 0.00000000 0.00000000 0.80079700 1.0
F F27 1 0.80079700 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.19920300 0.50000000 1.0
F F29 1 0.19920300 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.80079700 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.19920300 1.0
F F32 1 0.50000000 0.50000000 0.80079700 1.0
F F33 1 0.30079700 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.69920300 0.00000000 1.0
F F35 1 0.19920300 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.30079700 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.69920300 1.0
F F38 1 0.50000000 0.00000000 0.30079700 1.0
F F39 1 0.30079700 0.50000000 0.00000000 1.0
|
[
[
3.765282964853595,
2.6624571175341645,
6.521661400000001
],
[
1.8826414824267972,
1.3312285587670833,
3.2608307000000014
],
[
5.64792444728039,
3.9936856763012454,
9.7824921
],
[
0,
0,
0
],
[
2.6326971448745287,
4.264175344700011,
4.5599652158642
],
[
1.500111324895461,
1.0607388903683166,
6.5216614
],
[
4.89786878483266,
1.060738890368317,
8.4833575841358
],
[
2.6326971448745287,
4.264175344700011,
8.4833575841358
],
[
4.89786878483266,
1.060738890368317,
4.559965215864202
],
[
6.030454604811727,
4.2641753447000115,
6.521661400000001
]
] |
[
[
5.6479244472803884,
0,
3.2608306999999996
],
[
1.8826414824267974,
5.324914235068326,
3.260830699999999
],
[
0,
0,
6.5216614
]
] |
[
55,
19,
19,
13,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.326547
| 5.6179
| 0.066505
| 225
| 225
|
[
"Al",
"Cs",
"F",
"K"
] |
mp-23153
|
mp-23153
|
I
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11727078
_cell_length_b 5.11727078
_cell_length_c 9.83247900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 126.54036009
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I4
_cell_volume 206.86737674
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.65886700 0.65886700 0.12244300 1
I I1 1 0.34113300 0.34113300 0.87755700 1
I I2 1 0.84113300 0.84113300 0.62244300 1
I I3 1 0.15886700 0.15886700 0.37755700 1
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60333200
_cell_length_b 9.14085201
_cell_length_c 9.83247900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I8
_cell_volume 413.73475407
_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
I I0 1 0.15886700 0.00000000 0.62244300 1.0
I I1 1 0.84113300 0.00000000 0.37755700 1.0
I I2 1 0.34113300 0.00000000 0.12244300 1.0
I I3 1 0.65886700 0.00000000 0.87755700 1.0
I I4 1 0.65886700 0.50000000 0.62244300 1.0
I I5 1 0.34113300 0.50000000 0.37755700 1.0
I I6 1 0.84113300 0.50000000 0.12244300 1.0
I I7 1 0.15886700 0.50000000 0.87755700 1.0
|
[
[
-0.7313175453502547,
4.570426003443354,
8.628560773803
],
[
3.032983546943582,
1.412210523414793e-17,
1.2039182261969994
],
[
-1.5703484562430738,
4.570426003443354,
3.7123212738030005
],
[
1.5703484562430727,
4.570426003443354,
6.120157726197002
]
] |
[
[
4.603332003186655,
0,
1.3040178261420894e-15
],
[
-2.301666001593328,
4.570426003443354,
3.13342464054864e-16
],
[
0,
0,
9.832479
]
] |
[
53,
53,
53,
53
] |
[
1,
1,
1
] | 0
| 1.0496
| 0
| 64
| 64
|
[
"I"
] |
mp-1187597
|
mp-1187597
|
TmMg3
|
# generated using pymatgen
data_TmMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96905600
_cell_length_b 4.96905600
_cell_length_c 4.04189600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMg3
_chemical_formula_sum 'Tm1 Mg3'
_cell_volume 99.80054594
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.00000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.50000000 0.00000000 0.50000000 1
Mg Mg3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TmMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96905600
_cell_length_b 4.96905600
_cell_length_c 4.04189600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMg3
_chemical_formula_sum 'Tm1 Mg3'
_cell_volume 99.80054594
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
4.041896,
2.484528,
2.4845280000000005
],
[
0,
0,
0
],
[
2.0209479999999997,
2.484528,
2.7588083810176105e-16
],
[
2.0209479999999997,
6.466639985535357e-33,
2.484528
]
] |
[
[
4.041896,
0,
2.4749474994432455e-16
],
[
-3.0426692625919755e-16,
4.969056,
3.0426692625919755e-16
],
[
0,
0,
4.969056
]
] |
[
69,
12,
12,
12
] |
[
1,
1,
1
] | -0.02346
| 0
| 0.021326
| 123
| 123
|
[
"Mg",
"Tm"
] |
mp-1103905
|
mp-1103905
|
NaCu2(SO5)2
|
# generated using pymatgen
data_NaCu2(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40406286
_cell_length_b 5.40406286
_cell_length_c 8.23697497
_cell_angle_alpha 64.28648505
_cell_angle_beta 64.28648505
_cell_angle_gamma 68.20821083
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu2(SO5)2
_chemical_formula_sum 'Na1 Cu2 S2 O10'
_cell_volume 190.24305154
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1
Cu Cu2 1 0.50000000 0.00000000 0.00000000 1
S S3 1 0.08244800 0.08244800 0.70698100 1
S S4 1 0.91755200 0.91755200 0.29301900 1
O O5 1 0.17912300 0.17912300 0.80679900 1
O O6 1 0.82087700 0.82087700 0.19320100 1
O O7 1 0.19811700 0.19811700 0.50116200 1
O O8 1 0.80188300 0.80188300 0.49883800 1
O O9 1 0.76060500 0.17254000 0.76079800 1
O O10 1 0.17254000 0.76060500 0.76079800 1
O O11 1 0.23939500 0.82746000 0.23920200 1
O O12 1 0.82746000 0.23939500 0.23920200 1
O O13 1 0.66768100 0.66768100 0.95745700 1
O O14 1 0.33231900 0.33231900 0.04254300 1
|
# generated using pymatgen
data_NaCu2(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94934600
_cell_length_b 6.06009800
_cell_length_c 8.23697497
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.60005887
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu2(SO5)2
_chemical_formula_sum 'Na2 Cu4 S4 O20'
_cell_volume 380.48610320
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.50000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.75000000 0.75000000 0.00000000 1.0
Cu Cu3 1 0.25000000 0.75000000 0.00000000 1.0
Cu Cu4 1 0.25000000 0.25000000 0.00000000 1.0
Cu Cu5 1 0.75000000 0.25000000 0.00000000 1.0
S S6 1 0.58244800 0.50000000 0.29301900 1.0
S S7 1 0.91755200 0.00000000 0.70698100 1.0
S S8 1 0.08244800 0.00000000 0.29301900 1.0
S S9 1 0.41755200 0.50000000 0.70698100 1.0
O O10 1 0.67912300 0.50000000 0.19320100 1.0
O O11 1 0.82087700 0.00000000 0.80679900 1.0
O O12 1 0.69811700 0.50000000 0.49883800 1.0
O O13 1 0.80188300 0.00000000 0.50116200 1.0
O O14 1 0.46657250 0.70596750 0.23920200 1.0
O O15 1 0.96657250 0.79403250 0.23920200 1.0
O O16 1 0.03342750 0.79403250 0.76079800 1.0
O O17 1 0.53342750 0.70596750 0.76079800 1.0
O O18 1 0.66768100 0.00000000 0.04254300 1.0
O O19 1 0.83231900 0.50000000 0.95745700 1.0
O O20 1 0.17912300 0.00000000 0.19320100 1.0
O O21 1 0.32087700 0.50000000 0.80679900 1.0
O O22 1 0.19811700 0.00000000 0.49883800 1.0
O O23 1 0.30188300 0.50000000 0.50116200 1.0
O O24 1 0.96657250 0.20596750 0.23920200 1.0
O O25 1 0.46657250 0.29403250 0.23920200 1.0
O O26 1 0.53342750 0.29403250 0.76079800 1.0
O O27 1 0.03342750 0.20596750 0.76079800 1.0
O O28 1 0.16768100 0.50000000 0.04254300 1.0
O O29 1 0.33231900 0.00000000 0.95745700 1.0
|
[
[
-1.1698102210480148,
2.3718000372299755,
3.2676845392655807
],
[
0.28380567539614754,
4.743600074459951,
-1.7553006594576714
],
[
4.07704201393634,
2.3718000372299755,
5.795518916050321
],
[
1.9952938971253669,
4.352499735520877,
3.3654843929527374
],
[
0.9119378957629577,
0.39110033893907337,
1.8758842918106833
],
[
3.252446439573782,
3.893912198322461,
3.9813431270534707
],
[
-0.345214646685457,
0.8496878761374894,
1.2600255577099515
],
[
1.7929117250583335,
3.803812258508169,
2.037122113375666
],
[
1.1143200678299912,
0.9397878159517821,
3.2042465713877553
],
[
4.336993135560248,
1.13559413982534,
4.342227170777322
],
[
0.7997821648607671,
3.925139317612631,
4.223518511460575
],
[
-1.4297613426719236,
3.608005934634611,
0.8991415139860981
],
[
2.1074496280275574,
0.81846075684732,
1.0178501733028456
],
[
2.5025063867767385,
1.5763884331444566,
6.141246788236494
],
[
0.4047254061115858,
3.1672116413154945,
-0.8998781034730725
]
] |
[
[
5.246852234984354,
0,
-1.2940003937677413
],
[
-2.3396204420960296,
4.743600074459951,
-1.108300462573801
],
[
0,
0,
7.6436695411049635
]
] |
[
11,
29,
29,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.524782
| 0.0109
| 0.040372
| 12
| 12
|
[
"Cu",
"Na",
"O",
"S"
] |
mp-1226085
|
mp-1226085
|
CoCu2Sn3S8
|
# generated using pymatgen
data_CoCu2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31423295
_cell_length_b 7.31423295
_cell_length_c 7.31423309
_cell_angle_alpha 60.15786839
_cell_angle_beta 60.15786839
_cell_angle_gamma 60.15787672
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCu2Sn3S8
_chemical_formula_sum 'Co1 Cu2 Sn3 S8'
_cell_volume 277.67804031
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.38009700 0.38009700 0.38009700 1
Cu Cu2 1 0.61990300 0.61990300 0.61990300 1
Sn Sn3 1 0.50000000 0.00000000 0.00000000 1
Sn Sn4 1 0.00000000 0.00000000 0.50000000 1
Sn Sn5 1 0.00000000 0.50000000 0.00000000 1
S S6 1 0.25084300 0.25084300 0.25084300 1
S S7 1 0.77064400 0.23051000 0.23051000 1
S S8 1 0.23051000 0.23051000 0.77064400 1
S S9 1 0.23051000 0.77064400 0.23051000 1
S S10 1 0.74915700 0.74915700 0.74915700 1
S S11 1 0.22935600 0.76949000 0.76949000 1
S S12 1 0.76949000 0.76949000 0.22935600 1
S S13 1 0.76949000 0.22935600 0.76949000 1
|
# generated using pymatgen
data_CoCu2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33167957
_cell_length_b 7.33167957
_cell_length_c 17.89473300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCu2Sn3S8
_chemical_formula_sum 'Co3 Cu6 Sn9 S24'
_cell_volume 833.03415245
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.66666667 0.33333333 0.33333333 1.0
Co Co2 1 0.33333333 0.66666667 0.66666667 1.0
Cu Cu3 1 0.33333333 0.66666667 0.04676367 1.0
Cu Cu4 1 0.33333333 0.66666667 0.28656967 1.0
Cu Cu5 1 0.00000000 0.00000000 0.38009700 1.0
Cu Cu6 1 0.00000000 0.00000000 0.61990300 1.0
Cu Cu7 1 0.66666667 0.33333333 0.71343033 1.0
Cu Cu8 1 0.66666667 0.33333333 0.95323633 1.0
Sn Sn9 1 0.33333333 0.16666667 0.16666667 1.0
Sn Sn10 1 0.16666667 0.33333333 0.83333333 1.0
Sn Sn11 1 0.83333333 0.16666667 0.16666667 1.0
Sn Sn12 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn13 1 0.83333333 0.66666667 0.16666667 1.0
Sn Sn14 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn15 1 0.66666667 0.83333333 0.83333333 1.0
Sn Sn16 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn17 1 0.16666667 0.83333333 0.83333333 1.0
S S18 1 0.33333333 0.66666667 0.91750967 1.0
S S19 1 0.69342267 0.84671133 0.07722133 1.0
S S20 1 0.15328867 0.30657733 0.07722133 1.0
S S21 1 0.15328867 0.84671133 0.07722133 1.0
S S22 1 0.33333333 0.66666667 0.41582367 1.0
S S23 1 0.97324400 0.48662200 0.25611200 1.0
S S24 1 0.51337800 0.02675600 0.25611200 1.0
S S25 1 0.51337800 0.48662200 0.25611200 1.0
S S26 1 0.00000000 0.00000000 0.25084300 1.0
S S27 1 0.36008933 0.18004467 0.41055467 1.0
S S28 1 0.81995533 0.63991067 0.41055467 1.0
S S29 1 0.81995533 0.18004467 0.41055467 1.0
S S30 1 0.00000000 0.00000000 0.74915700 1.0
S S31 1 0.63991067 0.81995533 0.58944533 1.0
S S32 1 0.18004467 0.36008933 0.58944533 1.0
S S33 1 0.18004467 0.81995533 0.58944533 1.0
S S34 1 0.66666667 0.33333333 0.58417633 1.0
S S35 1 0.02675600 0.51337800 0.74388800 1.0
S S36 1 0.48662200 0.97324400 0.74388800 1.0
S S37 1 0.48662200 0.51337800 0.74388800 1.0
S S38 1 0.66666667 0.33333333 0.08249033 1.0
S S39 1 0.30657733 0.15328867 0.92277867 1.0
S S40 1 0.84671133 0.69342267 0.92277867 1.0
S S41 1 0.84671133 0.15328867 0.92277867 1.0
|
[
[
0,
0,
0
],
[
5.239672168843454,
3.709440277779886,
9.046574372210879
],
[
3.2127343670879,
2.2744641036796103,
5.546957796871833
],
[
1.0540212556836708,
2.991952190729749,
1.8198247697706778
],
[
0,
0,
3.657116545
],
[
3.1721820122820064,
3.489800898052217e-17,
1.8198247697706782
],
[
6.332179523238725,
4.482883854701052,
10.932846779193497
],
[
5.3654168714989305,
1.3724443733140246,
9.263678604396826
],
[
6.504042305333818,
4.604554582489269,
7.278911092953397
],
[
3.0772355872899593,
4.604554582489269,
9.263678604396825
],
[
2.120227012692628,
1.5010205267584444,
3.660685389889216
],
[
3.0869896644324237,
4.611460008145474,
5.329853564685886
],
[
1.9483642305975357,
1.3793497989702288,
7.314621076129316
],
[
5.375170948641395,
1.3793497989702295,
5.329853564685887
]
] |
[
[
6.344364024564013,
0,
3.6396495395413564
],
[
2.1080425113673416,
5.983904381459498,
3.639649539541355
],
[
0,
0,
7.31423309
]
] |
[
27,
29,
29,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.645404
| 0
| 0.019379
| 166
| 166
|
[
"Co",
"Cu",
"S",
"Sn"
] |
mp-22475
|
mp-22475
|
EuSbAu
|
# generated using pymatgen
data_EuSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74789416
_cell_length_b 4.74789416
_cell_length_c 8.35450800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000219
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSbAu
_chemical_formula_sum 'Eu2 Sb2 Au2'
_cell_volume 163.09984902
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.50000000 1
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1
Sb Sb2 1 0.66666700 0.33333300 0.75000000 1
Sb Sb3 1 0.33333300 0.66666700 0.25000000 1
Au Au4 1 0.33333300 0.66666700 0.75000000 1
Au Au5 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_EuSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74789416
_cell_length_b 4.74789416
_cell_length_c 8.35450800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSbAu
_chemical_formula_sum 'Eu2 Sb2 Au2'
_cell_volume 163.09985282
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb2 1 0.66666667 0.33333333 0.75000000 1.0
Sb Sb3 1 0.33333333 0.66666667 0.25000000 1.0
Au Au4 1 0.33333333 0.66666667 0.75000000 1.0
Au Au5 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
0,
0,
4.177254
],
[
0,
0,
0
],
[
1.0175485641369737e-15,
2.7411980016060817,
2.0886270000000002
],
[
2.373947001417988,
1.3705990008030406,
6.265881
],
[
2.373947001417988,
1.3705990008030406,
2.0886270000000007
],
[
1.0175485641369737e-15,
2.7411980016060817,
6.265881
]
] |
[
[
4.747894002835975,
0,
1.3449689077488391e-15
],
[
-2.3739470014179873,
4.111797002409124,
2.907246692867206e-16
],
[
0,
0,
8.354508
]
] |
[
63,
63,
51,
51,
79,
79
] |
[
1,
1,
1
] | -0.926062
| 0
| 0
| 194
| 194
|
[
"Au",
"Eu",
"Sb"
] |
mp-1112632
|
mp-1112632
|
Cs2AsAuBr6
|
# generated using pymatgen
data_Cs2AsAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82539094
_cell_length_b 7.82539094
_cell_length_c 7.82539094
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AsAuBr6
_chemical_formula_sum 'Cs2 As1 Au1 Br6'
_cell_volume 338.84659976
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.75560400 0.24439600 0.24439600 1
Br Br5 1 0.24439600 0.24439600 0.75560400 1
Br Br6 1 0.24439600 0.75560400 0.75560400 1
Br Br7 1 0.24439600 0.75560400 0.24439600 1
Br Br8 1 0.75560400 0.24439600 0.75560400 1
Br Br9 1 0.75560400 0.75560400 0.24439600 1
|
# generated using pymatgen
data_Cs2AsAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06677400
_cell_length_b 11.06677400
_cell_length_c 11.06677400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AsAuBr6
_chemical_formula_sum 'Cs8 As4 Au4 Br24'
_cell_volume 1355.38639839
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As8 1 0.00000000 0.00000000 0.00000000 1.0
As As9 1 0.00000000 0.50000000 0.50000000 1.0
As As10 1 0.50000000 0.00000000 0.50000000 1.0
As As11 1 0.50000000 0.50000000 0.00000000 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
Br Br16 1 0.00000000 0.24439600 0.00000000 1.0
Br Br17 1 0.74439600 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75560400 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74439600 1.0
Br Br20 1 0.00000000 0.50000000 0.25560400 1.0
Br Br21 1 0.75560400 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74439600 0.50000000 1.0
Br Br23 1 0.74439600 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25560400 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24439600 1.0
Br Br26 1 0.00000000 0.00000000 0.75560400 1.0
Br Br27 1 0.75560400 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24439600 0.50000000 1.0
Br Br29 1 0.24439600 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75560400 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24439600 1.0
Br Br32 1 0.50000000 0.50000000 0.75560400 1.0
Br Br33 1 0.25560400 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74439600 0.00000000 1.0
Br Br35 1 0.24439600 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25560400 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74439600 1.0
Br Br38 1 0.50000000 0.00000000 0.25560400 1.0
Br Br39 1 0.25560400 0.50000000 0.00000000 1.0
|
[
[
2.258995782861529,
1.5973512367331995,
3.91269547
],
[
6.776987348584589,
4.7920537101996015,
11.73808641
],
[
0,
0,
0
],
[
4.51799156572306,
3.1947024734664002,
7.82539094
],
[
3.363174849557982,
4.827859935522212,
5.825189714172239
],
[
2.2083581333929057,
1.5615450114105882,
7.82539094
],
[
5.672808281888138,
1.5615450114105869,
9.825592165827759
],
[
3.363174849557982,
4.827859935522212,
9.825592165827759
],
[
5.672808281888137,
1.5615450114105882,
5.825189714172239
],
[
6.8276249980532135,
4.827859935522212,
7.825390939999998
]
] |
[
[
6.776987348584589,
0,
3.912695469999999
],
[
2.2589957828615295,
6.389404946932803,
3.9126954700000005
],
[
0,
0,
7.82539094
]
] |
[
55,
55,
33,
79,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.238756
| 0.242
| 0.027679
| 225
| 225
|
[
"As",
"Au",
"Br",
"Cs"
] |
mp-864754
|
mp-864754
|
NaIn3
|
# generated using pymatgen
data_NaIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66630433
_cell_length_b 6.66630433
_cell_length_c 5.55408300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000332
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaIn3
_chemical_formula_sum 'Na2 In6'
_cell_volume 213.75351038
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.25000000 1
Na Na1 1 0.33333300 0.66666700 0.75000000 1
In In2 1 0.83724500 0.16275500 0.75000000 1
In In3 1 0.32551100 0.16275500 0.75000000 1
In In4 1 0.83724500 0.67448900 0.75000000 1
In In5 1 0.16275500 0.83724500 0.25000000 1
In In6 1 0.67448900 0.83724500 0.25000000 1
In In7 1 0.16275500 0.32551100 0.25000000 1
|
# generated using pymatgen
data_NaIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66630433
_cell_length_b 6.66630433
_cell_length_c 5.55408300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaIn3
_chemical_formula_sum 'Na2 In6'
_cell_volume 213.75351723
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66666667 0.33333333 0.25000000 1.0
Na Na1 1 0.33333333 0.66666667 0.75000000 1.0
In In2 1 0.83724500 0.16275500 0.75000000 1.0
In In3 1 0.32551000 0.16275500 0.75000000 1.0
In In4 1 0.83724500 0.67449000 0.75000000 1.0
In In5 1 0.16275500 0.83724500 0.25000000 1.0
In In6 1 0.67449000 0.83724500 0.25000000 1.0
In In7 1 0.16275500 0.32551000 0.25000000 1.0
|
[
[
4.165562250000002,
1.9243962353329735,
3.3331522765090105
],
[
1.3885207500000016,
3.848792470665947,
2.2301801992796182e-7
],
[
1.3885207500000005,
0.9396153278448535,
1.6274615962896712
],
[
1.3885207500000016,
3.8939522771205057,
3.3331490574826366
],
[
1.3885207500000005,
0.9396153278448535,
5.038836176297891
],
[
4.1655622500000025,
4.833573378154067,
1.7056909032373582
],
[
4.165562250000002,
1.8792364288784145,
0.0000034420443931592755
],
[
4.1655622500000025,
4.833573378154066,
-1.7056836767708614
]
] |
[
[
5.554083,
0,
3.4008949840743647e-16
],
[
2.2103049572786045e-15,
5.77318870599892,
-3.3331518304729695
],
[
0,
0,
6.666304329999999
]
] |
[
11,
11,
49,
49,
49,
49,
49,
49
] |
[
1,
1,
1
] | -0.071495
| 0
| 0.003317
| 194
| 194
|
[
"In",
"Na"
] |
mp-1224964
|
mp-1224964
|
Gd4Cu5P7
|
# generated using pymatgen
data_Gd4Cu5P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.52173240
_cell_length_b 10.52173240
_cell_length_c 10.52173240
_cell_angle_alpha 150.96121539
_cell_angle_beta 150.96121539
_cell_angle_gamma 41.53224779
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd4Cu5P7
_chemical_formula_sum 'Gd4 Cu5 P7'
_cell_volume 273.83254979
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.62627700 0.13858700 0.00000000 1
Gd Gd1 1 0.13858700 0.62627700 0.00000000 1
Gd Gd2 1 0.37372300 0.37372300 0.51230900 1
Gd Gd3 1 0.86141300 0.86141300 0.48769100 1
Cu Cu4 1 0.74971800 0.74971800 0.00000000 1
Cu Cu5 1 0.25028200 0.25028200 0.00000000 1
Cu Cu6 1 0.25000000 0.75000000 0.50000000 1
Cu Cu7 1 0.75000000 0.25000000 0.50000000 1
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1
P P9 1 0.41980500 0.92599200 0.00000000 1
P P10 1 0.92599200 0.41980500 0.00000000 1
P P11 1 0.58019500 0.58019500 0.50618700 1
P P12 1 0.07400800 0.07400800 0.49381300 1
P P13 1 0.50000000 0.50000000 0.00000000 1
P P14 1 0.50000000 0.00000000 0.50000000 1
P P15 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Gd4Cu5P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27575800
_cell_length_b 5.27575800
_cell_length_c 19.67638600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd4Cu5P7
_chemical_formula_sum 'Gd8 Cu10 P14'
_cell_volume 547.66509908
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.24384525 0.24384525 0.61756775 1.0
Gd Gd1 1 0.75615475 0.75615475 0.61756775 1.0
Gd Gd2 1 0.74384525 0.25615475 0.88243225 1.0
Gd Gd3 1 0.25615475 0.74384525 0.88243225 1.0
Gd Gd4 1 0.74384525 0.74384525 0.11756775 1.0
Gd Gd5 1 0.25615475 0.25615475 0.11756775 1.0
Gd Gd6 1 0.24384525 0.75615475 0.38243225 1.0
Gd Gd7 1 0.75615475 0.24384525 0.38243225 1.0
Cu Cu8 1 0.50000000 0.50000000 0.75028175 1.0
Cu Cu9 1 0.00000000 0.00000000 0.74971825 1.0
Cu Cu10 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.25028175 1.0
Cu Cu14 1 0.50000000 0.50000000 0.24971825 1.0
Cu Cu15 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu16 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu17 1 0.50000000 0.50000000 0.50000000 1.0
P P18 1 0.24690675 0.24690675 0.82710125 1.0
P P19 1 0.75309325 0.75309325 0.82710125 1.0
P P20 1 0.74690675 0.25309325 0.67289875 1.0
P P21 1 0.25309325 0.74690675 0.67289875 1.0
P P22 1 0.50000000 0.50000000 0.00000000 1.0
P P23 1 0.00000000 0.50000000 0.00000000 1.0
P P24 1 0.50000000 0.00000000 0.00000000 1.0
P P25 1 0.74690675 0.74690675 0.32710125 1.0
P P26 1 0.25309325 0.25309325 0.32710125 1.0
P P27 1 0.24690675 0.75309325 0.17289875 1.0
P P28 1 0.75309325 0.24690675 0.17289875 1.0
P P29 1 0.00000000 0.00000000 0.50000000 1.0
P P30 1 0.50000000 0.00000000 0.50000000 1.0
P P31 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
2.984035256161634,
3.1913604903328463,
6.390974988764621
],
[
0.6603284074709311,
0.7062068003036324,
7.681083767658045
],
[
1.61363017817099,
4.389563412706484,
0.8403662453155656
],
[
4.271448421481328,
1.9043995311470356,
0.8403478468441756
],
[
3.5721971973727085,
3.8203868321706853,
3.27166844870995
],
[
1.1925239342697336,
1.2753782850743127,
4.604717975581251
],
[
1.0199082097025565,
3.8218238379337497,
3.9381932123263343
],
[
3.744812921939886,
1.2739412793112497,
3.938193211964869
],
[
0,
0,
0
],
[
2.000253754669155,
2.1392276750450367,
2.5278540313903677
],
[
4.4120936501318475,
4.718637732447931,
1.1888142879842598
],
[
2.937858770815218,
0.3771273847970672,
6.018052264420919
],
[
0.17923608766866328,
2.956537442199963,
6.018052264786859
],
[
2.3823605658212212,
2.5478825586224993,
-1.3226729878543981
],
[
2.211088492613167,
5.095765117245,
8.537722918399135
],
[
-0.17127207320805413,
2.5478825586225,
-0.6613364937464664
]
] |
[
[
5.10726527805855,
0,
-1.3226729882158632
],
[
-0.34254414641610825,
5.095765117245,
-1.322672987492933
],
[
0,
0,
10.5217324
]
] |
[
64,
64,
64,
64,
29,
29,
29,
29,
29,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.804881
| 0
| 0.025503
| 121
| 121
|
[
"Cu",
"Gd",
"P"
] |
mp-1206754
|
mp-1206754
|
Pr(GePd)2
|
# generated using pymatgen
data_Pr(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99501951
_cell_length_b 5.99501951
_cell_length_c 5.99501951
_cell_angle_alpha 137.29108591
_cell_angle_beta 137.29108591
_cell_angle_gamma 61.99048693
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(GePd)2
_chemical_formula_sum 'Pr1 Ge2 Pd2'
_cell_volume 97.95975881
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.37759500 0.37759500 0.00000000 1
Ge Ge2 1 0.62240500 0.62240500 0.00000000 1
Pd Pd3 1 0.75000000 0.25000000 0.50000000 1
Pd Pd4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Pr(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36601200
_cell_length_b 4.36601200
_cell_length_c 10.27798200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(GePd)2
_chemical_formula_sum 'Pr2 Ge4 Pd4'
_cell_volume 195.91951789
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.00000000 0.00000000 0.62240500 1.0
Ge Ge3 1 0.50000000 0.50000000 0.87759500 1.0
Ge Ge4 1 0.50000000 0.50000000 0.12240500 1.0
Ge Ge5 1 0.00000000 0.00000000 0.37759500 1.0
Pd Pd6 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd7 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.3006930748121612,
1.5173562972977581,
3.3267590298088887
],
[
2.1439846216937806,
2.5011193109538286,
-0.511389022445341
],
[
2.894302355114173,
1.0046189020628968,
1.4076850035796968
],
[
0.5503753413917688,
3.0138567061886903,
1.4076850037838506
]
] |
[
[
4.066265861975374,
0,
-1.5898247515223796
],
[
-0.6215881654694329,
4.0184756082515865,
-1.5898247511140722
],
[
0,
0,
5.99501951
]
] |
[
59,
32,
32,
46,
46
] |
[
1,
1,
1
] | -0.836606
| 0
| 0
| 139
| 139
|
[
"Ge",
"Pd",
"Pr"
] |
mp-763290
|
mp-763290
|
V3(O2F)2
|
# generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08308000
_cell_length_b 4.67009800
_cell_length_c 13.95103000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 200.87091633
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.69637800 0.00777200 1
V V1 1 0.50000000 0.74883300 0.33280700 1
V V2 1 0.50000000 0.80622300 0.66006500 1
V V3 1 0.00000000 0.19377700 0.16006500 1
V V4 1 0.00000000 0.30362200 0.50777200 1
V V5 1 0.00000000 0.25116700 0.83280700 1
O O6 1 0.00000000 0.93357800 0.26819900 1
O O7 1 0.00000000 0.99525400 0.59457000 1
O O8 1 0.50000000 0.06642200 0.76819900 1
O O9 1 0.50000000 0.00474600 0.09457000 1
O O10 1 0.50000000 0.47889100 0.56663900 1
O O11 1 0.50000000 0.44585100 0.90359000 1
O O12 1 0.00000000 0.52110900 0.06663900 1
O O13 1 0.00000000 0.55414900 0.40359000 1
F F14 1 0.00000000 0.92170700 0.93612800 1
F F15 1 0.50000000 0.07829300 0.43612800 1
F F16 1 0.50000000 0.42163000 0.23038800 1
F F17 1 0.00000000 0.57837000 0.73038800 1
|
# generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08308000
_cell_length_b 4.67009800
_cell_length_c 13.95103000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 200.87091633
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.69637800 0.00777200 1.0
V V1 1 0.50000000 0.74883300 0.33280700 1.0
V V2 1 0.50000000 0.80622300 0.66006500 1.0
V V3 1 0.00000000 0.19377700 0.16006500 1.0
V V4 1 0.00000000 0.30362200 0.50777200 1.0
V V5 1 0.00000000 0.25116700 0.83280700 1.0
O O6 1 0.00000000 0.93357800 0.26819900 1.0
O O7 1 0.00000000 0.99525400 0.59457000 1.0
O O8 1 0.50000000 0.06642200 0.76819900 1.0
O O9 1 0.50000000 0.00474600 0.09457000 1.0
O O10 1 0.50000000 0.47889100 0.56663900 1.0
O O11 1 0.50000000 0.44585100 0.90359000 1.0
O O12 1 0.00000000 0.52110900 0.06663900 1.0
O O13 1 0.00000000 0.55414900 0.40359000 1.0
F F14 1 0.00000000 0.92170700 0.93612800 1.0
F F15 1 0.50000000 0.07829300 0.43612800 1.0
F F16 1 0.50000000 0.42163000 0.23038800 1.0
F F17 1 0.00000000 0.57837000 0.73038800 1.0
|
[
[
1.5415399999999997,
3.2521535050440002,
0.1084274051600003
],
[
1.5415399999999997,
3.4971234956340003,
4.643000441210001
],
[
1.5415399999999997,
3.765140419854,
9.20858661695
],
[
-5.541267019449667e-17,
0.904957580146,
2.2330716169500002
],
[
-8.68240593558238e-17,
1.417944494956,
7.08394240516
],
[
-7.182397361266374e-17,
1.172974504366,
11.618515441209999
],
[
-2.669669249438159e-16,
4.359900750644,
3.74165229497
],
[
-2.846038573295777e-16,
4.647933714892,
8.2948639071
],
[
1.54154,
0.310197249356,
10.717167294969999
],
[
1.54154,
0.022164285108000004,
1.3193489071
],
[
1.5415399999999997,
2.236467901318,
7.90519768817
],
[
1.5415399999999997,
2.0821678633980003,
12.6060111977
],
[
-1.4901686553297846e-16,
2.4336300986820003,
0.9296826881700002
],
[
-1.584650179103306e-16,
2.587930136602,
5.6304961977
],
[
-2.6357228157603295e-16,
4.304462017286,
13.05994981184
],
[
1.54154,
0.36563598271400005,
6.0844348118400005
],
[
1.5415399999999997,
1.9690534197400003,
3.21414989964
],
[
-1.653912799784858e-16,
2.7010445802600005,
10.18966489964
]
] |
[
[
3.08308,
0,
1.8878420267576108e-16
],
[
-2.859610283702228e-16,
4.670098,
2.859610283702228e-16
],
[
0,
0,
13.95103
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.712665
| 0.6454
| 0.016116
| 31
| 31
|
[
"F",
"O",
"V"
] |
mp-1219522
|
mp-1219522
|
RuRh4
|
# generated using pymatgen
data_RuRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.15878201
_cell_length_b 11.15878201
_cell_length_c 11.15878124
_cell_angle_alpha 14.01407843
_cell_angle_beta 14.01407843
_cell_angle_gamma 14.01407690
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuRh4
_chemical_formula_sum 'Ru1 Rh4'
_cell_volume 70.91636772
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.60106700 0.60106700 0.60106700 1
Rh Rh2 1 0.19980900 0.19980900 0.19980900 1
Rh Rh3 1 0.80019100 0.80019100 0.80019100 1
Rh Rh4 1 0.39893300 0.39893300 0.39893300 1
|
# generated using pymatgen
data_RuRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72254810
_cell_length_b 2.72254810
_cell_length_c 33.14255402
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuRh4
_chemical_formula_sum 'Ru3 Rh12'
_cell_volume 212.74909786
_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
Ru Ru0 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru1 1 0.66666667 0.33333333 0.33333333 1.0
Ru Ru2 1 0.33333333 0.66666667 0.66666667 1.0
Rh Rh3 1 0.66666667 0.33333333 0.93440033 1.0
Rh Rh4 1 0.33333333 0.66666667 0.86647567 1.0
Rh Rh5 1 0.00000000 0.00000000 0.80019100 1.0
Rh Rh6 1 0.66666667 0.33333333 0.73226633 1.0
Rh Rh7 1 0.33333333 0.66666667 0.26773367 1.0
Rh Rh8 1 0.00000000 0.00000000 0.19980900 1.0
Rh Rh9 1 0.66666667 0.33333333 0.13352433 1.0
Rh Rh10 1 0.33333333 0.66666667 0.06559967 1.0
Rh Rh11 1 0.00000000 0.00000000 0.60106700 1.0
Rh Rh12 1 0.66666667 0.33333333 0.53314233 1.0
Rh Rh13 1 0.33333333 0.66666667 0.46685767 1.0
Rh Rh14 1 0.00000000 0.00000000 0.39893300 1.0
|
[
[
0,
0,
0
],
[
2.4240494861499413,
1.4136205723325468,
2.595297418356494
],
[
0.8058118375790613,
0.46992117839973563,
4.602630162496282
],
[
3.2270987799559907,
1.8819307321735397,
7.2204038631428125
],
[
1.6088611313851109,
0.9382313382407282,
9.227736607282601
]
] |
[
[
2.702214049020476,
0,
0.33212639281954787
],
[
1.3306965685145766,
2.3518519105732754,
0.33212639281954787
],
[
0,
0,
11.15878124
]
] |
[
44,
45,
45,
45,
45
] |
[
1,
1,
1
] | 0.013547
| 0
| 0.013547
| 166
| 166
|
[
"Rh",
"Ru"
] |
mp-568536
|
mp-568536
|
BaI2
|
# generated using pymatgen
data_BaI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27887434
_cell_length_b 9.27887434
_cell_length_c 5.25572300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000245
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaI2
_chemical_formula_sum 'Ba3 I6'
_cell_volume 391.88052016
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1
Ba Ba1 1 0.66666700 0.33333300 0.00000000 1
Ba Ba2 1 0.33333300 0.66666700 0.00000000 1
I I3 1 0.59194500 0.00000000 0.50000000 1
I I4 1 0.00000000 0.25656900 0.00000000 1
I I5 1 0.25656900 0.00000000 0.00000000 1
I I6 1 0.00000000 0.59194500 0.50000000 1
I I7 1 0.40805500 0.40805500 0.50000000 1
I I8 1 0.74343100 0.74343100 0.00000000 1
|
# generated using pymatgen
data_BaI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27887434
_cell_length_b 9.27887434
_cell_length_c 5.25572300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaI2
_chemical_formula_sum 'Ba3 I6'
_cell_volume 391.88052949
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.00000000 1.0
Ba Ba2 1 0.33333333 0.66666667 0.00000000 1.0
I I3 1 0.59194500 0.00000000 0.50000000 1.0
I I4 1 0.00000000 0.25656900 0.00000000 1.0
I I5 1 0.25656900 0.00000000 0.00000000 1.0
I I6 1 0.00000000 0.59194500 0.50000000 1.0
I I7 1 0.40805500 0.40805500 0.50000000 1.0
I I8 1 0.74343100 0.74343100 0.00000000 1.0
|
[
[
2.6278615,
0,
1.6091010872887812e-16
],
[
1.0255128437090463e-15,
2.6785802328595323,
4.639437284537609
],
[
2.051025687418093e-15,
5.3571604657190655,
2.2907521817811205e-7
],
[
2.627861500000001,
3.2790241707584893,
1.8931456746172821
],
[
5.255723,
2.3369004674446092e-17,
2.38067151053946
],
[
2.2871941167343806e-15,
5.974018743284986,
3.449101670182697
],
[
2.6278615,
2.860568562267364e-17,
5.4925832711913
],
[
2.6278615000000016,
4.756716527820108,
6.532582907804246
],
[
7.893444143927594e-16,
2.0617219552936126,
-1.1903356671093308
]
] |
[
[
5.255723,
0,
3.2182021745775623e-16
],
[
3.07653853112714e-15,
8.035740698578598,
-4.639436826387173
],
[
0,
0,
9.27887434
]
] |
[
56,
56,
56,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -2.045
| 3.0488
| 0.005706
| 189
| 189
|
[
"Ba",
"I"
] |
mp-568326
|
mp-568326
|
Pr2WC2
|
# generated using pymatgen
data_Pr2WC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85396800
_cell_length_b 5.85396800
_cell_length_c 10.53451200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2WC2
_chemical_formula_sum 'Pr8 W4 C8'
_cell_volume 361.00657383
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30336800 0.69663200 0.15678400 1
Pr Pr1 1 0.69663200 0.30336800 0.84321600 1
Pr Pr2 1 0.80336800 0.80336800 0.34321600 1
Pr Pr3 1 0.19663200 0.19663200 0.65678400 1
Pr Pr4 1 0.69663200 0.30336800 0.15678400 1
Pr Pr5 1 0.30336800 0.69663200 0.84321600 1
Pr Pr6 1 0.19663200 0.19663200 0.34321600 1
Pr Pr7 1 0.80336800 0.80336800 0.65678400 1
W W8 1 0.67664100 0.32335900 0.50000000 1
W W9 1 0.32335900 0.67664100 0.50000000 1
W W10 1 0.82335900 0.82335900 0.00000000 1
W W11 1 0.17664100 0.17664100 0.00000000 1
C C12 1 0.00000000 0.00000000 0.85950000 1
C C13 1 0.50000000 0.50000000 0.64050000 1
C C14 1 0.50000000 0.50000000 0.35950000 1
C C15 1 0.50000000 0.00000000 0.00000000 1
C C16 1 0.50000000 0.00000000 0.50000000 1
C C17 1 0.00000000 0.50000000 0.00000000 1
C C18 1 0.00000000 0.50000000 0.50000000 1
C C19 1 0.00000000 0.00000000 0.14050000 1
|
# generated using pymatgen
data_Pr2WC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85396800
_cell_length_b 5.85396800
_cell_length_c 10.53451200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2WC2
_chemical_formula_sum 'Pr8 W4 C8'
_cell_volume 361.00657383
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30336800 0.69663200 0.15678400 1.0
Pr Pr1 1 0.69663200 0.30336800 0.84321600 1.0
Pr Pr2 1 0.80336800 0.80336800 0.34321600 1.0
Pr Pr3 1 0.19663200 0.19663200 0.65678400 1.0
Pr Pr4 1 0.69663200 0.30336800 0.15678400 1.0
Pr Pr5 1 0.30336800 0.69663200 0.84321600 1.0
Pr Pr6 1 0.19663200 0.19663200 0.34321600 1.0
Pr Pr7 1 0.80336800 0.80336800 0.65678400 1.0
W W8 1 0.67664100 0.32335900 0.50000000 1.0
W W9 1 0.32335900 0.67664100 0.50000000 1.0
W W10 1 0.82335900 0.82335900 0.00000000 1.0
W W11 1 0.17664100 0.17664100 0.00000000 1.0
C C12 1 0.00000000 0.00000000 0.85950000 1.0
C C13 1 0.50000000 0.50000000 0.64050000 1.0
C C14 1 0.50000000 0.50000000 0.35950000 1.0
C C15 1 0.50000000 0.00000000 0.00000000 1.0
C C16 1 0.50000000 0.00000000 0.50000000 1.0
C C17 1 0.00000000 0.50000000 0.00000000 1.0
C C18 1 0.00000000 0.50000000 0.50000000 1.0
C C19 1 0.00000000 0.00000000 0.14050000 1.0
|
[
[
1.775906564224,
4.078061435776,
1.6516429294080004
],
[
4.078061435776,
1.7759065642240002,
8.882869070592
],
[
4.702890564224,
4.702890564224,
3.6156130705920004
],
[
1.151077435776,
1.151077435776,
6.918898929408
],
[
4.078061435776,
1.7759065642240002,
1.6516429294080004
],
[
1.775906564224,
4.078061435776,
8.882869070592
],
[
1.151077435776,
1.151077435776,
3.615613070592
],
[
4.702890564224,
4.702890564224,
6.918898929408001
],
[
3.9610347614880004,
1.8929332385120001,
5.267256
],
[
1.892933238512,
3.9610347614880004,
5.267256
],
[
4.819917238512,
4.819917238512,
5.90269621829887e-16
],
[
1.034050761488,
1.034050761488,
1.2663469552121622e-16
],
[
0,
0,
9.054413064
],
[
2.926984,
2.926984,
6.747354936
],
[
2.926984,
2.926984,
3.787157064
],
[
2.926984,
0,
1.7922607933777582e-16
],
[
2.926984,
0,
5.267256
],
[
-1.7922607933777582e-16,
2.926984,
1.7922607933777582e-16
],
[
-1.7922607933777582e-16,
2.926984,
5.267256
],
[
0,
0,
1.480098936
]
] |
[
[
5.853968,
0,
3.5845215867555164e-16
],
[
-3.5845215867555164e-16,
5.853968,
3.5845215867555164e-16
],
[
0,
0,
10.534512
]
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
74,
74,
74,
74,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.162638
| 0
| 0
| 136
| 136
|
[
"C",
"Pr",
"W"
] |
mp-1103189
|
mp-1103189
|
LaTeCl
|
# generated using pymatgen
data_LaTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53333700
_cell_length_b 8.00574400
_cell_length_c 9.45472500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTeCl
_chemical_formula_sum 'La4 Te4 Cl4'
_cell_volume 343.13783353
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.23839500 0.63157600 1
La La1 1 0.25000000 0.73839500 0.86842400 1
La La2 1 0.75000000 0.76160500 0.36842400 1
La La3 1 0.75000000 0.26160500 0.13157600 1
Te Te4 1 0.25000000 0.46170500 0.33181900 1
Te Te5 1 0.25000000 0.96170500 0.16818100 1
Te Te6 1 0.75000000 0.53829500 0.66818100 1
Te Te7 1 0.75000000 0.03829500 0.83181900 1
Cl Cl8 1 0.25000000 0.86501700 0.56036200 1
Cl Cl9 1 0.25000000 0.36501700 0.93963800 1
Cl Cl10 1 0.75000000 0.13498300 0.43963800 1
Cl Cl11 1 0.75000000 0.63498300 0.06036200 1
|
# generated using pymatgen
data_LaTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53333700
_cell_length_b 8.00574400
_cell_length_c 9.45472500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTeCl
_chemical_formula_sum 'La4 Te4 Cl4'
_cell_volume 343.13783353
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.73839500 0.13157600 1.0
La La1 1 0.25000000 0.23839500 0.36842400 1.0
La La2 1 0.75000000 0.26160500 0.86842400 1.0
La La3 1 0.75000000 0.76160500 0.63157600 1.0
Te Te4 1 0.25000000 0.96170500 0.83181900 1.0
Te Te5 1 0.25000000 0.46170500 0.66818100 1.0
Te Te6 1 0.75000000 0.03829500 0.16818100 1.0
Te Te7 1 0.75000000 0.53829500 0.33181900 1.0
Cl Cl8 1 0.25000000 0.36501700 0.06036200 1.0
Cl Cl9 1 0.25000000 0.86501700 0.43963800 1.0
Cl Cl10 1 0.75000000 0.63498300 0.93963800 1.0
Cl Cl11 1 0.75000000 0.13498300 0.56036200 1.0
|
[
[
1.1333342499999999,
1.90852934088,
5.9713773966
],
[
1.1333342499999997,
5.91140134088,
8.2107101034
],
[
3.40000275,
6.09721465912,
3.4833476034000004
],
[
3.4000027500000005,
2.0943426591199996,
1.2440148966000002
],
[
1.1333342499999999,
3.69629203352,
3.137257394775
],
[
1.1333342499999997,
7.699164033520001,
1.5901051052250006
],
[
3.40000275,
4.309451966479999,
6.3174676052250005
],
[
3.4000027500000005,
0.30657996648,
7.864619894775
],
[
1.1333342499999997,
6.925104657648,
5.2980686104500005
],
[
1.1333342499999999,
2.9222326576479998,
8.88401888955
],
[
3.4000027500000005,
1.080639342352,
4.15665638955
],
[
3.40000275,
5.083511342352,
0.5707061104500005
]
] |
[
[
4.533337,
0,
2.775868323253133e-16
],
[
-4.902104382196564e-16,
8.005744,
4.902104382196564e-16
],
[
0,
0,
9.454725
]
] |
[
57,
57,
57,
57,
52,
52,
52,
52,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.313633
| 0.8821
| 0
| 62
| 62
|
[
"Cl",
"La",
"Te"
] |
mp-1224887
|
mp-1224887
|
Fe3Ni3B2
|
# generated using pymatgen
data_Fe3Ni3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29250900
_cell_length_b 4.40939600
_cell_length_c 6.62096734
_cell_angle_alpha 89.98159361
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Ni3B2
_chemical_formula_sum 'Fe6 Ni6 B4'
_cell_volume 154.51197091
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.67744900 0.89664700 0.69359600 1
Fe Fe1 1 0.17744900 0.10335300 0.30640400 1
Fe Fe2 1 0.32112200 0.60304600 0.18876900 1
Fe Fe3 1 0.82112200 0.39695400 0.81123100 1
Fe Fe4 1 0.31908800 0.59965700 0.81000800 1
Fe Fe5 1 0.81908800 0.40034300 0.18999200 1
Ni Ni6 1 0.68301800 0.90198500 0.31566900 1
Ni Ni7 1 0.18301800 0.09801500 0.68433100 1
Ni Ni8 1 0.52682900 0.37955500 0.49795000 1
Ni Ni9 1 0.02682900 0.62044500 0.50205000 1
Ni Ni10 1 0.47151500 0.11912400 0.00104700 1
Ni Ni11 1 0.97151500 0.88087600 0.99895300 1
B B12 1 0.87886500 0.19358300 0.50441900 1
B B13 1 0.37886500 0.80641700 0.49558100 1
B B14 1 0.12211300 0.30495700 0.99919700 1
B B15 1 0.62211300 0.69504300 0.00080300 1
|
# generated using pymatgen
data_Fe3Ni3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40939600
_cell_length_b 5.29250900
_cell_length_c 6.62096734
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01840639
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Ni3B2
_chemical_formula_sum 'Fe6 Ni6 B4'
_cell_volume 154.51197087
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.89664700 0.32255100 0.30640400 1.0
Fe Fe1 1 0.10335300 0.82255100 0.69359600 1.0
Fe Fe2 1 0.60304600 0.67887800 0.81123100 1.0
Fe Fe3 1 0.39695400 0.17887800 0.18876900 1.0
Fe Fe4 1 0.59965700 0.68091200 0.18999200 1.0
Fe Fe5 1 0.40034300 0.18091200 0.81000800 1.0
Ni Ni6 1 0.90198500 0.31698200 0.68433100 1.0
Ni Ni7 1 0.09801500 0.81698200 0.31566900 1.0
Ni Ni8 1 0.37955500 0.47317100 0.50205000 1.0
Ni Ni9 1 0.62044500 0.97317100 0.49795000 1.0
Ni Ni10 1 0.11912400 0.52848500 0.99895300 1.0
Ni Ni11 1 0.88087600 0.02848500 0.00104700 1.0
B B12 1 0.19358300 0.12113500 0.49558100 1.0
B B13 1 0.80641700 0.62113500 0.50441900 1.0
B B14 1 0.30495700 0.87788700 0.00080300 1.0
B B15 1 0.69504300 0.37788700 0.99919700 1.0
|
[
[
0.4557242812719612,
1.7071040704590008,
2.0288372792368357
],
[
3.9536714911967734,
4.353358570459,
4.593546588502802
],
[
1.7503272894645547,
3.5929679249019997,
5.3716962525479
],
[
2.6590684830041806,
0.9467134249019998,
1.250687615191737
],
[
1.7652707317374505,
3.6037328882079995,
1.2584979238261496
],
[
2.6441250407312844,
0.9574783882079998,
5.363885943913488
],
[
0.4321869266385228,
1.677630087838,
4.531072041715941
],
[
3.9772088458302117,
4.323884587838,
2.091311826023696
],
[
2.7357875600493644,
2.504261776039,
3.324935530600419
],
[
1.673608212419371,
5.150516276039,
3.297448337139218
],
[
3.8841309104691697,
2.7970116188650005,
6.6152829724841995
],
[
0.5252648619995661,
0.1507571188649999,
0.0071008952554372715
],
[
3.55581171064692,
0.641108077715,
3.2823679273747546
],
[
0.8535840618218147,
3.2873625777149993,
3.3400159403648817
],
[
3.064719665883987,
4.6462248484829995,
0.006301184463760803
],
[
1.344676106584748,
1.9999703484829998,
6.616082683275876
]
] |
[
[
4.409395772468735,
0,
0.0014165277396359587
],
[
-3.2407271031542797e-16,
5.292509,
3.2407271031542797e-16
],
[
0,
0,
6.62096734
]
] |
[
26,
26,
26,
26,
26,
26,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.210314
| 0
| 0.046011
| 4
| 4
|
[
"B",
"Fe",
"Ni"
] |
mp-1226716
|
mp-1226716
|
CdAg
|
# generated using pymatgen
data_CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95361151
_cell_length_b 2.95361151
_cell_length_c 4.79023200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.63698769
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAg
_chemical_formula_sum 'Cd1 Ag1'
_cell_volume 39.35870009
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40355600
_cell_length_b 4.82815600
_cell_length_c 4.79023200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAg
_chemical_formula_sum 'Cd2 Ag2'
_cell_volume 78.71740019
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd1 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0.9805109275423474,
1.3909157710802975,
2.395116
],
[
0,
0,
0
]
] |
[
[
2.9536115099999996,
0,
1.80856544082314e-16
],
[
-0.9925896549153049,
2.7818315421605955,
1.8085654408231404e-16
],
[
0,
0,
4.790232
]
] |
[
48,
47
] |
[
1,
1,
1
] | -0.019705
| 0
| 0.043864
| 65
| 65
|
[
"Ag",
"Cd"
] |
mp-1113567
|
mp-1113567
|
Cs2CeAgI6
|
# generated using pymatgen
data_Cs2CeAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74617973
_cell_length_b 8.74617973
_cell_length_c 8.74617973
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CeAgI6
_chemical_formula_sum 'Cs2 Ce1 Ag1 I6'
_cell_volume 473.08610856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.75307600 0.24692400 0.24692400 1
I I5 1 0.24692400 0.24692400 0.75307600 1
I I6 1 0.24692400 0.75307600 0.75307600 1
I I7 1 0.24692400 0.75307600 0.24692400 1
I I8 1 0.75307600 0.24692400 0.75307600 1
I I9 1 0.75307600 0.75307600 0.24692400 1
|
# generated using pymatgen
data_Cs2CeAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.36896599
_cell_length_b 12.36896599
_cell_length_c 12.36896599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CeAgI6
_chemical_formula_sum 'Cs8 Ce4 Ag4 I24'
_cell_volume 1892.34443109
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ce Ce8 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce10 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce11 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.24692400 0.00000000 1.0
I I17 1 0.74692400 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75307600 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74692400 1.0
I I20 1 0.00000000 0.50000000 0.25307600 1.0
I I21 1 0.75307600 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74692400 0.50000000 1.0
I I23 1 0.74692400 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25307600 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24692400 1.0
I I26 1 0.00000000 0.00000000 0.75307600 1.0
I I27 1 0.75307600 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24692400 0.50000000 1.0
I I29 1 0.24692400 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75307600 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24692400 1.0
I I32 1 0.50000000 0.50000000 0.75307600 1.0
I I33 1 0.25307600 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74692400 0.00000000 1.0
I I35 1 0.24692400 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25307600 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74692400 1.0
I I38 1 0.50000000 0.00000000 0.25307600 1.0
I I39 1 0.25307600 0.50000000 0.00000000 1.0
|
[
[
2.524804610748174,
1.7853064614310945,
4.373089865
],
[
7.574413832244523,
5.355919384293286,
13.119269595
],
[
5.0496092214963495,
3.57061292286219,
8.746179729999998
],
[
0,
0,
0
],
[
3.7716743181569377,
5.377885794994733,
6.53273154865052
],
[
2.493739414817528,
1.7633400507296475,
8.74617973
],
[
6.327544124835758,
1.7633400507296466,
10.959627911349479
],
[
3.7716743181569377,
5.377885794994733,
10.959627911349479
],
[
6.327544124835758,
1.7633400507296466,
6.532731548650521
],
[
7.605479028175166,
5.377885794994732,
8.74617973
]
] |
[
[
7.574413832244522,
0,
4.373089865000001
],
[
2.5248046107481743,
7.141225845724382,
4.373089865000001
],
[
0,
0,
8.74617973
]
] |
[
55,
55,
58,
47,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.457084
| 0.3824
| 0.012184
| 225
| 225
|
[
"Ag",
"Ce",
"Cs",
"I"
] |
mp-759250
|
mp-759250
|
Mn6O11F
|
# generated using pymatgen
data_Mn6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.16957326
_cell_length_b 10.16957326
_cell_length_c 2.96680100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.79683136
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O11F
_chemical_formula_sum 'Mn6 O11 F1'
_cell_volume 181.22758362
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00747600 0.99252400 0.00000000 1
Mn Mn1 1 0.17009200 0.82990800 0.50000000 1
Mn Mn2 1 0.50018800 0.49981200 0.50000000 1
Mn Mn3 1 0.33364700 0.66635300 0.00000000 1
Mn Mn4 1 0.66468500 0.33531500 0.00000000 1
Mn Mn5 1 0.82613700 0.17386300 0.50000000 1
O O6 1 0.06812700 0.93187300 0.50000000 1
O O7 1 0.69560000 0.69809400 0.00000000 1
O O8 1 0.97224400 0.63846200 0.00000000 1
O O9 1 0.30190600 0.30440000 0.00000000 1
O O10 1 0.64094400 0.97270400 0.00000000 1
O O11 1 0.26962000 0.73038000 0.50000000 1
O O12 1 0.60067300 0.39932700 0.50000000 1
O O13 1 0.72941100 0.27058900 0.50000000 1
O O14 1 0.39814300 0.60185700 0.50000000 1
O O15 1 0.02729600 0.35905600 0.00000000 1
O O16 1 0.36153800 0.02775600 0.00000000 1
F F17 1 0.93433500 0.06566500 0.50000000 1
|
# generated using pymatgen
data_Mn6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31942800
_cell_length_b 19.33250400
_cell_length_c 2.96680100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O11F
_chemical_formula_sum 'Mn12 O22 F2'
_cell_volume 362.45516723
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49252400 0.00000000 1.0
Mn Mn1 1 0.50000000 0.32990800 0.50000000 1.0
Mn Mn2 1 0.00000000 0.49981200 0.50000000 1.0
Mn Mn3 1 0.50000000 0.16635300 0.00000000 1.0
Mn Mn4 1 0.00000000 0.33531500 0.00000000 1.0
Mn Mn5 1 0.00000000 0.17386300 0.50000000 1.0
Mn Mn6 1 0.00000000 0.99252400 0.00000000 1.0
Mn Mn7 1 0.00000000 0.82990800 0.50000000 1.0
Mn Mn8 1 0.50000000 0.99981200 0.50000000 1.0
Mn Mn9 1 0.00000000 0.66635300 0.00000000 1.0
Mn Mn10 1 0.50000000 0.83531500 0.00000000 1.0
Mn Mn11 1 0.50000000 0.67386300 0.50000000 1.0
O O12 1 0.50000000 0.43187300 0.50000000 1.0
O O13 1 0.30315300 0.00124700 0.00000000 1.0
O O14 1 0.69464700 0.33310900 0.00000000 1.0
O O15 1 0.69684700 0.00124700 0.00000000 1.0
O O16 1 0.19317600 0.16588000 0.00000000 1.0
O O17 1 0.50000000 0.23038000 0.50000000 1.0
O O18 1 0.00000000 0.39932700 0.50000000 1.0
O O19 1 0.00000000 0.27058900 0.50000000 1.0
O O20 1 0.50000000 0.10185700 0.50000000 1.0
O O21 1 0.80682400 0.16588000 0.00000000 1.0
O O22 1 0.30535300 0.33310900 0.00000000 1.0
O O23 1 0.00000000 0.93187300 0.50000000 1.0
O O24 1 0.80315300 0.50124700 0.00000000 1.0
O O25 1 0.19464700 0.83310900 0.00000000 1.0
O O26 1 0.19684700 0.50124700 0.00000000 1.0
O O27 1 0.69317600 0.66588000 0.00000000 1.0
O O28 1 0.00000000 0.73038000 0.50000000 1.0
O O29 1 0.50000000 0.89932700 0.50000000 1.0
O O30 1 0.50000000 0.77058900 0.50000000 1.0
O O31 1 0.00000000 0.60185700 0.50000000 1.0
O O32 1 0.30682400 0.66588000 0.00000000 1.0
O O33 1 0.80535300 0.83310900 0.00000000 1.0
F F34 1 0.00000000 0.06566500 0.50000000 1.0
F F35 1 0.50000000 0.56566500 0.50000000 1.0
|
[
[
2.9668010000000007,
5.961755637047355,
8.068733230369588
],
[
1.4834005000000008,
4.984976380652453,
5.0805531478346175
],
[
1.4834005000000003,
3.002201466628427,
9.184386920179872
],
[
2.9668010000000002,
4.00255686916731,
2.07511829887137
],
[
2.9668010000000002,
2.014123680068727,
6.161642177739057
],
[
1.4834005000000001,
1.0443361775876083,
3.1948513903292297
],
[
1.4834005000000008,
5.597445614173791,
6.954229674841053
],
[
2.9668010000000002,
1.8284277417142702,
-0.5723153501885742
],
[
2.966801,
0.16672089487194905,
6.720654867367563
],
[
6.74320290664936e-16,
4.19321430986952,
-1.3453191189627078
],
[
2.9668010000000002,
2.156727829267277,
2.6688643020022638
],
[
1.4834005000000006,
4.387145381055417,
3.251658160536069
],
[
1.4834005000000003,
2.398622092035264,
7.337906404157297
],
[
1.4834005000000001,
1.6253365118354877,
4.972257713589412
],
[
1.4834005000000006,
3.6151512330648012,
0.889960241834082
],
[
2.9668010000000007,
5.842703607347035,
1.4639888995305221
],
[
2.9668010000000002,
3.8350250750012362,
5.521555974285685
],
[
1.4834005,
0.3944274233234793,
1.2066392305779197
]
] |
[
[
2.966801,
0,
1.8166416741785832e-16
],
[
9.659448307318728e-16,
6.006661437957524,
-1.9634634227957097
],
[
0,
0,
10.16957326
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] | -1.858994
| 0
| 0.043711
| 38
| 38
|
[
"F",
"Mn",
"O"
] |
mp-1178763
|
mp-1178763
|
VS2
|
# generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19214651
_cell_length_b 3.19214651
_cell_length_c 11.34819089
_cell_angle_alpha 79.20450064
_cell_angle_beta 79.20450064
_cell_angle_gamma 59.99683905
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS2
_chemical_formula_sum 'V1 S2'
_cell_volume 97.77022849
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.50000000 0.00000000 1
S S1 1 0.10773500 0.10773500 0.13282100 1
S S2 1 0.89226500 0.89226500 0.86717900 1
|
# generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52904799
_cell_length_b 3.19199400
_cell_length_c 11.34819089
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.49044299
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS2
_chemical_formula_sum 'V2 S4'
_cell_volume 195.54045634
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
V V1 1 0.50000000 0.00000000 0.00000000 1.0
S S2 1 0.60773500 0.50000000 0.86717900 1.0
S S3 1 0.39226500 0.50000000 0.13282100 1.0
S S4 1 0.10773500 0.00000000 0.86717900 1.0
S S5 1 0.89226500 0.00000000 0.13282100 1.0
|
[
[
1.5797045044538405,
0,
11.425724039019586
],
[
1.3627009119443254,
1.8009595808070575,
1.734519724561327
],
[
3.365386728637395,
0.9624817416344887,
10.222706220446465
]
] |
[
[
3.159409008907681,
0,
0.4549289834989694
],
[
1.568678631674039,
2.7634413224415457,
0.3040374142387225
],
[
0,
0,
11.198259547270101
]
] |
[
23,
16,
16
] |
[
1,
1,
1
] | -1.182549
| 0
| 0.019069
| 12
| 12
|
[
"S",
"V"
] |
mp-861636
|
mp-861636
|
Er2ZnOs
|
# generated using pymatgen
data_Er2ZnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86692688
_cell_length_b 4.86692688
_cell_length_c 4.86692688
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2ZnOs
_chemical_formula_sum 'Er2 Zn1 Os1'
_cell_volume 81.51723993
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Os Os3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Er2ZnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88287400
_cell_length_b 6.88287400
_cell_length_c 6.88287400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2ZnOs
_chemical_formula_sum 'Er8 Zn4 Os4'
_cell_volume 326.06895981
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.25000000 0.75000000 1.0
Er Er1 1 0.75000000 0.25000000 0.25000000 1.0
Er Er2 1 0.75000000 0.75000000 0.25000000 1.0
Er Er3 1 0.75000000 0.75000000 0.75000000 1.0
Er Er4 1 0.25000000 0.25000000 0.25000000 1.0
Er Er5 1 0.25000000 0.25000000 0.75000000 1.0
Er Er6 1 0.25000000 0.75000000 0.75000000 1.0
Er Er7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Os Os12 1 0.00000000 0.50000000 0.00000000 1.0
Os Os13 1 0.00000000 0.00000000 0.50000000 1.0
Os Os14 1 0.50000000 0.50000000 0.50000000 1.0
Os Os15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.21488231644134,
2.980371867858934,
7.30039032
],
[
1.4049607721471136,
0.9934572892863118,
2.4334634400000006
],
[
0,
0,
0
],
[
2.8099215442942267,
1.9869145785726228,
4.866926879999999
]
] |
[
[
4.214882316441339,
0,
2.4334634399999997
],
[
1.4049607721471142,
3.9738291571452455,
2.4334634399999997
],
[
0,
0,
4.86692688
]
] |
[
68,
68,
30,
76
] |
[
1,
1,
1
] | -0.326976
| 0
| 0.014513
| 225
| 225
|
[
"Er",
"Os",
"Zn"
] |
mp-1018746
|
mp-1018746
|
LaGe2Ir3
|
# generated using pymatgen
data_LaGe2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69417371
_cell_length_b 5.69417371
_cell_length_c 3.85579700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999660
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGe2Ir3
_chemical_formula_sum 'La1 Ge2 Ir3'
_cell_volume 108.26952490
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.66666700 0.33333300 0.00000000 1
Ge Ge2 1 0.33333300 0.66666700 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
Ir Ir4 1 0.50000000 0.00000000 0.50000000 1
Ir Ir5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LaGe2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69417371
_cell_length_b 5.69417371
_cell_length_c 3.85579700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGe2Ir3
_chemical_formula_sum 'La1 Ge2 Ir3'
_cell_volume 108.26952128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge1 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge2 1 0.33333333 0.66666667 0.00000000 1.0
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir4 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.8557970000000004,
1.643766418457004,
2.84708675745694
],
[
1.2586545316103487e-15,
3.2875328369140076,
-1.9508612008448393e-7
],
[
1.9278985000000008,
2.4656496276855058,
-1.42354357381459
],
[
1.9278985000000008,
2.4656496276855058,
1.42354328118541
],
[
1.927898500000002,
4.9312992553710115,
-2.9262917981063576e-7
]
] |
[
[
3.855797,
0,
2.3609947271059833e-16
],
[
1.887981797415523e-15,
4.9312992553710115,
-2.8470871476291806
],
[
0,
0,
5.69417371
]
] |
[
57,
32,
32,
77,
77,
77
] |
[
1,
1,
1
] | -0.675644
| 0
| 0
| 191
| 191
|
[
"Ge",
"Ir",
"La"
] |
mp-25053
|
mp-25053
|
Sr2NiMoO6
|
# generated using pymatgen
data_Sr2NiMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64233028
_cell_length_b 5.64233028
_cell_length_c 5.64233028
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NiMoO6
_chemical_formula_sum 'Sr2 Ni1 Mo1 O6'
_cell_volume 127.01660918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Mo Mo3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.25714400 0.74285600 0.25714400 1
O O5 1 0.74285600 0.74285600 0.25714400 1
O O6 1 0.25714400 0.25714400 0.74285600 1
O O7 1 0.25714400 0.74285600 0.74285600 1
O O8 1 0.74285600 0.25714400 0.74285600 1
O O9 1 0.74285600 0.25714400 0.25714400 1
|
# generated using pymatgen
data_Sr2NiMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97946001
_cell_length_b 7.97946001
_cell_length_c 7.97946001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NiMoO6
_chemical_formula_sum 'Sr8 Ni4 Mo4 O24'
_cell_volume 508.06643776
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.50000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.50000000 0.75714400 1.0
O O17 1 0.74285600 0.00000000 0.00000000 1.0
O O18 1 0.75714400 0.50000000 0.00000000 1.0
O O19 1 0.00000000 0.74285600 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.24285600 1.0
O O21 1 0.00000000 0.25714400 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.25714400 1.0
O O23 1 0.74285600 0.50000000 0.50000000 1.0
O O24 1 0.75714400 0.00000000 0.50000000 1.0
O O25 1 0.00000000 0.24285600 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.74285600 1.0
O O27 1 0.00000000 0.75714400 0.50000000 1.0
O O28 1 0.50000000 0.50000000 0.25714400 1.0
O O29 1 0.24285600 0.00000000 0.50000000 1.0
O O30 1 0.25714400 0.50000000 0.50000000 1.0
O O31 1 0.50000000 0.74285600 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.74285600 1.0
O O33 1 0.50000000 0.25714400 0.50000000 1.0
O O34 1 0.50000000 0.00000000 0.75714400 1.0
O O35 1 0.24285600 0.50000000 0.00000000 1.0
O O36 1 0.25714400 0.00000000 0.00000000 1.0
O O37 1 0.50000000 0.24285600 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.24285600 1.0
O O39 1 0.50000000 0.75714400 0.00000000 1.0
|
[
[
4.886401359022166,
3.4552075365637345,
8.46349542
],
[
1.6288004530073885,
1.1517358455212443,
2.82116514
],
[
0,
0,
0
],
[
3.257600906014777,
2.303471691042489,
5.6423302799999995
],
[
2.466472980383653,
3.422295533042119,
7.012604042479679
],
[
4.839856757277026,
3.422295533042119,
5.642330279999999
],
[
1.675345054752527,
1.18464784904286,
5.6423302799999995
],
[
4.048728831645901,
1.1846478490428596,
7.012604042479679
],
[
4.048728831645901,
1.1846478490428596,
4.27205651752032
],
[
2.466472980383653,
3.4222955330421185,
4.27205651752032
]
] |
[
[
4.886401359022165,
0,
2.8211651399999997
],
[
1.6288004530073896,
4.606943382084979,
2.8211651399999993
],
[
0,
0,
5.64233028
]
] |
[
38,
38,
28,
42,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.470192
| 2.3395
| 0.010768
| 225
| 225
|
[
"Sr",
"Ni",
"Mo",
"O"
] |
mp-20224
|
mp-20224
|
GdInPd
|
# generated using pymatgen
data_GdInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75763253
_cell_length_b 7.75763253
_cell_length_c 3.90792300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000454
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdInPd
_chemical_formula_sum 'Gd3 In3 Pd3'
_cell_volume 203.67373027
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.59091700 0.50000000 1
Gd Gd1 1 0.40908300 0.40908300 0.50000000 1
Gd Gd2 1 0.59091700 0.00000000 0.50000000 1
In In3 1 0.74264200 0.74264200 0.00000000 1
In In4 1 0.00000000 0.25735800 0.00000000 1
In In5 1 0.25735800 0.00000000 0.00000000 1
Pd Pd6 1 0.33333300 0.66666700 0.00000000 1
Pd Pd7 1 0.00000000 0.00000000 0.50000000 1
Pd Pd8 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_GdInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75763253
_cell_length_b 7.75763253
_cell_length_c 3.90792300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdInPd
_chemical_formula_sum 'Gd3 In3 Pd3'
_cell_volume 203.67373946
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.59091700 0.50000000 1.0
Gd Gd1 1 0.40908300 0.40908300 0.50000000 1.0
Gd Gd2 1 0.59091700 0.00000000 0.50000000 1.0
In In3 1 0.74264200 0.74264200 0.00000000 1.0
In In4 1 0.00000000 0.25735800 0.00000000 1.0
In In5 1 0.25735800 0.00000000 0.00000000 1.0
Pd Pd6 1 0.33333333 0.66666667 0.00000000 1.0
Pd Pd7 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd8 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
1.9539615,
1.5590964567668956e-17,
4.58411694173001
],
[
1.953961500000001,
3.969961543838797,
5.465574373706611
],
[
1.953961500000001,
2.748344993016289,
1.5867580119082172
],
[
3.9079230000000003,
1.7290099337119509,
6.759388270675332
],
[
3.907923,
1.2496543307570672e-16,
1.99648879265574
],
[
3.9079230000000016,
4.989296603143134,
2.8805722640137668
],
[
3.9079230000000016,
4.478871024570057,
3.548965597134999e-7
],
[
1.9539615,
0,
1.1964563483160805e-16
],
[
3.9079230000000007,
2.2394355122850294,
3.878816442448279
]
] |
[
[
3.907923,
0,
2.392912696632161e-16
],
[
2.572149811679969e-15,
6.718306536855085,
-3.8788157326551596
],
[
0,
0,
7.75763253
]
] |
[
64,
64,
64,
49,
49,
49,
46,
46,
46
] |
[
1,
1,
1
] | -0.810192
| 0
| 0
| 189
| 189
|
[
"Gd",
"In",
"Pd"
] |
mp-1276026
|
mp-1276026
|
LiVO2
|
# generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07746501
_cell_length_b 5.97959454
_cell_length_c 6.00358383
_cell_angle_alpha 119.85911211
_cell_angle_beta 74.37207683
_cell_angle_gamma 90.00927411
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO2
_chemical_formula_sum 'Li4 V4 O8'
_cell_volume 150.26427172
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000300 0.74985800 0.99787700 1
Li Li1 1 0.50002600 0.25195800 0.00210600 1
Li Li2 1 0.99991800 0.49816800 0.99810300 1
Li Li3 1 0.00007200 0.00003900 0.00188800 1
V V4 1 0.99989300 0.49632400 0.50002400 1
V V5 1 0.49982800 0.25399200 0.49994700 1
V V6 1 0.00006800 0.98901600 0.49994500 1
V V7 1 0.50028100 0.76089500 0.49993700 1
O O8 1 0.24696900 0.62846100 0.26507800 1
O O9 1 0.24401500 0.13122600 0.27201900 1
O O10 1 0.74412200 0.39045000 0.27196600 1
O O11 1 0.74773800 0.88694900 0.26561400 1
O O12 1 0.75607300 0.35930300 0.72803800 1
O O13 1 0.75291400 0.86342400 0.73495300 1
O O14 1 0.25218900 0.12136100 0.73431100 1
O O15 1 0.25589000 0.61857600 0.72819300 1
|
# generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07746501
_cell_length_b 2.98979727
_cell_length_c 5.20662172
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.09122440
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO2
_chemical_formula_sum 'Li2 V2 O4'
_cell_volume 75.13213865
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.74819350 0.00000000 1.0
Li Li1 1 0.25000000 0.25180650 0.00000000 1.0
V V2 1 0.25000000 0.76466250 0.50000000 1.0
V V3 1 0.75000000 0.23533750 0.50000000 1.0
O O4 1 0.00452250 0.25887950 0.26855700 1.0
O O5 1 0.50452250 0.74112050 0.26855700 1.0
O O6 1 0.49547750 0.25887950 0.73144300 1.0
O O7 1 0.99547750 0.74112050 0.73144300 1.0
|
[
[
1.8211567497817274,
3.838281272247415,
2.929016783833877
],
[
2.235181436629332,
1.2896917453610073,
7.42490452293915
],
[
-0.41395910486425713,
2.549961332456212,
1.4945742850666202
],
[
4.889373705085324,
0.00019962842247152018,
7.360080858042181
],
[
-0.4123030812204561,
2.5405224911475583,
4.479377822238818
],
[
2.2344577931974716,
1.3001031353945218,
4.442400501648916
],
[
4.066794112746937,
5.0624539456177695,
7.314197884587787
],
[
1.8106171765970993,
3.894776115806855,
5.950918815198671
],
[
3.159405934592796,
3.2168891798685655,
7.313135007230441
],
[
3.5874343060830287,
0.671703573519172,
5.795208921073609
],
[
0.9264178413754978,
1.9985876295898732,
5.883197665323743
],
[
0.4957646309995754,
4.540005889299803,
7.39449103545243
],
[
0.8938874104418965,
1.8391561815201183,
3.0360581146518864
],
[
0.4900225783004151,
4.4195890011294825,
4.499659989127178
],
[
3.5556708111292505,
0.6212078199888759,
2.9792509886677774
],
[
3.1240064256132154,
3.1662910527882837,
4.491154827054591
]
] |
[
[
4.889758206617555,
0,
1.367814171804989
],
[
-0.8317677270262238,
5.118677499269748,
2.97705457953747
],
[
0,
0,
6.00358383
]
] |
[
3,
3,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.483221
| 1.6943
| 0.01056
| 13
| 13
|
[
"Li",
"O",
"V"
] |
mp-1209174
|
mp-1209174
|
RbSrCl3
|
# generated using pymatgen
data_RbSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84950998
_cell_length_b 7.91933592
_cell_length_c 11.22331600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.54065090
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSrCl3
_chemical_formula_sum 'Rb4 Sr4 Cl12'
_cell_volume 697.65152057
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02579900 0.51025500 0.75000000 1
Rb Rb1 1 0.97420100 0.48974500 0.25000000 1
Rb Rb2 1 0.52490400 0.99284600 0.75000000 1
Rb Rb3 1 0.47509600 0.00715400 0.25000000 1
Sr Sr4 1 0.50000000 0.50000000 0.00000000 1
Sr Sr5 1 0.50000000 0.50000000 0.50000000 1
Sr Sr6 1 0.00000000 0.00000000 0.00000000 1
Sr Sr7 1 0.00000000 0.00000000 0.50000000 1
Cl Cl8 1 0.80342600 0.30238800 0.95044700 1
Cl Cl9 1 0.19657400 0.69761200 0.04955300 1
Cl Cl10 1 0.19657400 0.69761200 0.45044700 1
Cl Cl11 1 0.80342600 0.30238800 0.54955300 1
Cl Cl12 1 0.69032500 0.80829300 0.47520800 1
Cl Cl13 1 0.30967500 0.19170700 0.52479200 1
Cl Cl14 1 0.30967500 0.19170700 0.97520800 1
Cl Cl15 1 0.69032500 0.80829300 0.02479200 1
Cl Cl16 1 0.45434500 0.57075600 0.75000000 1
Cl Cl17 1 0.54565500 0.42924400 0.25000000 1
Cl Cl18 1 0.00194400 0.92228300 0.75000000 1
Cl Cl19 1 0.99805600 0.07771700 0.25000000 1
|
# generated using pymatgen
data_RbSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84950998
_cell_length_b 11.22331600
_cell_length_c 7.91933592
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.45934910
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSrCl3
_chemical_formula_sum 'Rb4 Sr4 Cl12'
_cell_volume 697.65152003
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02579900 0.25000000 0.48974500 1.0
Rb Rb1 1 0.97420100 0.75000000 0.51025500 1.0
Rb Rb2 1 0.52490400 0.25000000 0.00715400 1.0
Rb Rb3 1 0.47509600 0.75000000 0.99284600 1.0
Sr Sr4 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr5 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr6 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr7 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl8 1 0.80342600 0.04955300 0.69761200 1.0
Cl Cl9 1 0.19657400 0.95044700 0.30238800 1.0
Cl Cl10 1 0.19657400 0.54955300 0.30238800 1.0
Cl Cl11 1 0.80342600 0.45044700 0.69761200 1.0
Cl Cl12 1 0.69032500 0.52479200 0.19170700 1.0
Cl Cl13 1 0.30967500 0.47520800 0.80829300 1.0
Cl Cl14 1 0.30967500 0.02479200 0.80829300 1.0
Cl Cl15 1 0.69032500 0.97520800 0.19170700 1.0
Cl Cl16 1 0.45434500 0.25000000 0.42924400 1.0
Cl Cl17 1 0.54565500 0.75000000 0.57075600 1.0
Cl Cl18 1 0.00194400 0.25000000 0.07771700 1.0
Cl Cl19 1 0.99805600 0.75000000 0.92228300 1.0
|
[
[
0.23490552505054926,
4.0407508872316615,
8.417487000000001
],
[
7.678094312131701,
3.878330527417213,
2.805829000000001
],
[
4.1832748372858894,
7.862428306208477,
8.417487000000001
],
[
3.7297249998963617,
0.056653108440398045,
2.8058290000000006
],
[
3.956499918591125,
3.9595407073244373,
4.827816664420716e-16
],
[
3.956499918591125,
3.9595407073244373,
5.611658000000001
],
[
0,
0,
0
],
[
0,
0,
5.611658
],
[
6.325698976125105,
2.394635190812844,
10.667167022252002
],
[
1.5873008610571442,
5.524446223836031,
0.5561489777480004
],
[
1.5873008610571442,
5.524446223836031,
5.055509022252001
],
[
6.325698976125105,
2.394635190812844,
6.1678069777480005
],
[
5.470031384074913,
6.400938073890783,
5.333409549728001
],
[
2.4429684531073375,
1.5181433407580918,
5.889906450272001
],
[
2.4429684531073375,
1.5181433407580918,
10.945067549728
],
[
5.470031384074913,
6.400938073890783,
0.27824845027200074
],
[
3.6026228287890123,
4.5198632318993335,
8.417487000000001
],
[
4.310377008393237,
3.3992181827495416,
2.8058290000000006
],
[
0.07381506335273762,
7.303634164346608,
8.417487000000001
],
[
7.839184773829514,
0.6154472503022665,
2.8058290000000006
]
] |
[
[
7.84950998,
0,
4.806438635941102e-16
],
[
0.06348985718225059,
7.919081414648875,
4.84919469290033e-16
],
[
0,
0,
11.223316
]
] |
[
37,
37,
37,
37,
38,
38,
38,
38,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.639342
| 5.1392
| 0.002121
| 11
| 11
|
[
"Cl",
"Rb",
"Sr"
] |
mp-540546
|
mp-540546
|
Er3Ni2
|
# generated using pymatgen
data_Er3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14429754
_cell_length_b 7.14429754
_cell_length_c 7.14429764
_cell_angle_alpha 72.81601512
_cell_angle_beta 72.81601512
_cell_angle_gamma 72.81602075
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Ni2
_chemical_formula_sum 'Er9 Ni6'
_cell_volume 324.05219001
_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
Er Er0 1 0.50000000 0.50000000 0.50000000 1
Er Er1 1 0.29243800 0.29243800 0.29243800 1
Er Er2 1 0.70756200 0.70756200 0.70756200 1
Er Er3 1 0.83798300 0.32872100 0.11261700 1
Er Er4 1 0.32872100 0.11261700 0.83798300 1
Er Er5 1 0.11261700 0.83798300 0.32872100 1
Er Er6 1 0.16201700 0.67127900 0.88738300 1
Er Er7 1 0.67127900 0.88738300 0.16201700 1
Er Er8 1 0.88738300 0.16201700 0.67127900 1
Ni Ni9 1 0.45995200 0.64401400 0.08689000 1
Ni Ni10 1 0.64401400 0.08689000 0.45995200 1
Ni Ni11 1 0.08689000 0.45995200 0.64401400 1
Ni Ni12 1 0.54004800 0.35598600 0.91311000 1
Ni Ni13 1 0.35598600 0.91311000 0.54004800 1
Ni Ni14 1 0.91311000 0.54004800 0.35598600 1
|
# generated using pymatgen
data_Er3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48072975
_cell_length_b 8.48072975
_cell_length_c 15.60770847
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Ni2
_chemical_formula_sum 'Er27 Ni18'
_cell_volume 972.15658817
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.33333333 0.66666667 0.16666667 1.0
Er Er1 1 0.33333333 0.66666667 0.95910467 1.0
Er Er2 1 0.33333333 0.66666667 0.37422867 1.0
Er Er3 1 0.74487600 0.98049000 0.09310700 1.0
Er Er4 1 0.23561400 0.25512400 0.09310700 1.0
Er Er5 1 0.01951000 0.76438600 0.09310700 1.0
Er Er6 1 0.92179067 0.35284333 0.24022633 1.0
Er Er7 1 0.43105267 0.07820933 0.24022633 1.0
Er Er8 1 0.64715667 0.56894733 0.24022633 1.0
Er Er9 1 1.00000000 0.00000000 0.50000000 1.0
Er Er10 1 0.00000000 0.00000000 0.29243800 1.0
Er Er11 1 0.00000000 0.00000000 0.70756200 1.0
Er Er12 1 0.41154267 0.31382333 0.42644033 1.0
Er Er13 1 0.90228067 0.58845733 0.42644033 1.0
Er Er14 1 0.68617667 0.09771933 0.42644033 1.0
Er Er15 1 0.58845733 0.68617667 0.57355967 1.0
Er Er16 1 0.09771933 0.41154267 0.57355967 1.0
Er Er17 1 0.31382333 0.90228067 0.57355967 1.0
Er Er18 1 0.66666667 0.33333333 0.83333333 1.0
Er Er19 1 0.66666667 0.33333333 0.62577133 1.0
Er Er20 1 0.66666667 0.33333333 0.04089533 1.0
Er Er21 1 0.07820933 0.64715667 0.75977367 1.0
Er Er22 1 0.56894733 0.92179067 0.75977367 1.0
Er Er23 1 0.35284333 0.43105267 0.75977367 1.0
Er Er24 1 0.25512400 0.01951000 0.90689300 1.0
Er Er25 1 0.76438600 0.74487600 0.90689300 1.0
Er Er26 1 0.98049000 0.23561400 0.90689300 1.0
Ni Ni27 1 0.39633333 0.97672867 0.06361867 1.0
Ni Ni28 1 0.58039533 0.60366667 0.06361867 1.0
Ni Ni29 1 0.02327133 0.41960467 0.06361867 1.0
Ni Ni30 1 0.27033333 0.35660467 0.26971467 1.0
Ni Ni31 1 0.08627133 0.72966667 0.26971467 1.0
Ni Ni32 1 0.64339533 0.91372867 0.26971467 1.0
Ni Ni33 1 0.06300000 0.31006200 0.39695200 1.0
Ni Ni34 1 0.24706200 0.93700000 0.39695200 1.0
Ni Ni35 1 0.68993800 0.75293800 0.39695200 1.0
Ni Ni36 1 0.93700000 0.68993800 0.60304800 1.0
Ni Ni37 1 0.75293800 0.06300000 0.60304800 1.0
Ni Ni38 1 0.31006200 0.24706200 0.60304800 1.0
Ni Ni39 1 0.72966667 0.64339533 0.73028533 1.0
Ni Ni40 1 0.91372867 0.27033333 0.73028533 1.0
Ni Ni41 1 0.35660467 0.08627133 0.73028533 1.0
Ni Ni42 1 0.60366667 0.02327133 0.93638133 1.0
Ni Ni43 1 0.41960467 0.39633333 0.93638133 1.0
Ni Ni44 1 0.97672867 0.58039533 0.93638133 1.0
|
[
[
4.1909968594666145,
3.3227555523370187,
5.682867389266392
],
[
5.930780239755833,
4.702111128245371,
8.041962031368215
],
[
2.4512134791773956,
1.9433999764286667,
3.323772747164571
],
[
4.833933724619118,
1.0766857726459733,
8.098581613571527
],
[
7.101648951088456,
4.460992048834483,
4.447394497349775
],
[
2.4871378945927356,
5.897113580598962,
7.010805042069712
],
[
3.548059994314111,
5.568825332028064,
3.2671531649612575
],
[
1.2803447678447724,
2.1845190558395546,
6.918340281183011
],
[
5.8948558243404925,
0.7483975240750759,
4.354929736463074
],
[
3.2703852797751263,
3.5888949810570043,
8.414805220554443
],
[
6.78645715021781,
2.365708916108492,
6.536968145268421
],
[
5.1073912146528,
6.06808264478891,
5.610477514351053
],
[
5.111608439158102,
3.056616123617033,
2.950929557978344
],
[
1.5955365687154195,
4.2798021885655455,
4.828766633264364
],
[
3.2746025042804283,
0.5774284598851273,
5.755257264181731
]
] |
[
[
6.825383099973516,
0,
2.1107185692663926
],
[
1.5566106189597129,
6.645511104674037,
2.1107185692663926
],
[
0,
0,
7.14429764
]
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.382963
| 0
| 0.012652
| 148
| 148
|
[
"Er",
"Ni"
] |
mp-754297
|
mp-754297
|
TiPHO5
|
# generated using pymatgen
data_TiPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25680304
_cell_length_b 7.47984715
_cell_length_c 5.20516385
_cell_angle_alpha 109.59663197
_cell_angle_beta 97.66188742
_cell_angle_gamma 106.17687450
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPHO5
_chemical_formula_sum 'Ti2 P2 H2 O10'
_cell_volume 179.26774844
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.00000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 0.35367900 0.22849400 0.67446400 1
P P3 1 0.64632100 0.77150600 0.32553600 1
H H4 1 0.02758300 0.33418100 0.34920300 1
H H5 1 0.97241700 0.66581900 0.65079700 1
O O6 1 0.03268000 0.72131700 0.85887300 1
O O7 1 0.19820100 0.38330200 0.72853500 1
O O8 1 0.33972600 0.66077300 0.28734000 1
O O9 1 0.23127600 0.07733000 0.36476700 1
O O10 1 0.31822400 0.11838500 0.87553900 1
O O11 1 0.68177600 0.88161500 0.12446100 1
O O12 1 0.76872400 0.92267000 0.63523300 1
O O13 1 0.66027400 0.33922700 0.71266000 1
O O14 1 0.80179900 0.61669800 0.27146500 1
O O15 1 0.96732000 0.27868300 0.14112700 1
|
# generated using pymatgen
data_TiPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20516385
_cell_length_b 5.25680304
_cell_length_c 7.47984715
_cell_angle_alpha 106.17687450
_cell_angle_beta 109.59663197
_cell_angle_gamma 97.66188742
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPHO5
_chemical_formula_sum 'Ti2 P2 H2 O10'
_cell_volume 179.26774853
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 1.00000000 1.00000000 0.50000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0
P P2 1 0.67446400 0.35367900 0.22849400 1.0
P P3 1 0.32553600 0.64632100 0.77150600 1.0
H H4 1 0.34920300 0.02758300 0.33418100 1.0
H H5 1 0.65079700 0.97241700 0.66581900 1.0
O O6 1 0.85887300 0.03268000 0.72131700 1.0
O O7 1 0.72853500 0.19820100 0.38330200 1.0
O O8 1 0.28734000 0.33972600 0.66077300 1.0
O O9 1 0.36476700 0.23127600 0.07733000 1.0
O O10 1 0.87553900 0.31822400 0.11838500 1.0
O O11 1 0.12446100 0.68177600 0.88161500 1.0
O O12 1 0.63523300 0.76872400 0.92267000 1.0
O O13 1 0.71266000 0.66027400 0.33922700 1.0
O O14 1 0.27146500 0.80179900 0.61669800 1.0
O O15 1 0.14112700 0.96732000 0.27868300 1.0
|
[
[
1.8996187975855798,
2.4025796899877077,
2.146179769720808
],
[
0,
0,
0
],
[
1.7150760067244295,
4.2036255029931935,
-0.6057436630040691
],
[
2.084161588446731,
0.6015338769822226,
4.898103202445686
],
[
4.566527888461785,
1.4732522555817025,
0.574129830393691
],
[
-0.7672902932906239,
3.3319071243937146,
3.7182297090479253
],
[
3.487838670396705,
3.3090105399481304,
2.956357026097151
],
[
3.0583501086217417,
0.8894398063928295,
1.613413337422957
],
[
1.48241977894313,
1.5426820034629676,
3.832471185330253
],
[
2.5449788465419196,
4.06542431406572,
-1.9013636558495866
],
[
0.24538451978305947,
3.844901134640509,
-0.8597405267485899
],
[
3.553853075388101,
0.9602582453349071,
5.152100066190205
],
[
1.2542587486292405,
0.7397350659096951,
6.193723195291201
],
[
2.316817816228031,
3.2624773765124484,
0.4598883541113626
],
[
0.7408874865494172,
3.9157195735825865,
2.678946202018659
],
[
0.3113989247744552,
1.4961488400272858,
1.3360025133444655
]
] |
[
[
5.01443031966965,
0,
-1.3961444318280811
],
[
-1.2151927244984901,
4.805159379975416,
-1.751493127795098
],
[
0,
0,
7.439997099064795
]
] |
[
22,
22,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.73924
| 0.0001
| 0.023807
| 2
| 2
|
[
"H",
"O",
"P",
"Ti"
] |
mp-1175
|
mp-1175
|
SrS3
|
# generated using pymatgen
data_SrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43903323
_cell_length_b 5.43903323
_cell_length_c 7.00896300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 95.99145501
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrS3
_chemical_formula_sum 'Sr2 S6'
_cell_volume 206.21409343
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99742500 0.99742500 0.00000000 1
Sr Sr1 1 0.49742500 0.49742500 0.50000000 1
S S2 1 0.46683300 0.46683300 0.00000000 1
S S3 1 0.96683300 0.96683300 0.50000000 1
S S4 1 0.80433700 0.47530500 0.14241900 1
S S5 1 0.47530500 0.80433700 0.85758100 1
S S6 1 0.30433700 0.97530500 0.35758100 1
S S7 1 0.97530500 0.30433700 0.64241900 1
|
# generated using pymatgen
data_SrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27945000
_cell_length_b 8.08343600
_cell_length_c 7.00896300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrS3
_chemical_formula_sum 'Sr4 S12'
_cell_volume 412.42818699
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99742500 0.00000000 0.00000000 1.0
Sr Sr1 1 0.49742500 0.00000000 0.50000000 1.0
Sr Sr2 1 0.49742500 0.50000000 0.00000000 1.0
Sr Sr3 1 0.99742500 0.50000000 0.50000000 1.0
S S4 1 0.46683300 0.00000000 0.00000000 1.0
S S5 1 0.96683300 0.00000000 0.50000000 1.0
S S6 1 0.63982100 0.16451600 0.14241900 1.0
S S7 1 0.63982100 0.83548400 0.85758100 1.0
S S8 1 0.63982100 0.66451600 0.35758100 1.0
S S9 1 0.63982100 0.33548400 0.64241900 1.0
S S10 1 0.96683300 0.50000000 0.00000000 1.0
S S11 1 0.46683300 0.50000000 0.50000000 1.0
S S12 1 0.13982100 0.66451600 0.14241900 1.0
S S13 1 0.13982100 0.33548400 0.85758100 1.0
S S14 1 0.13982100 0.16451600 0.35758100 1.0
S S15 1 0.13982100 0.83548400 0.64241900 1.0
|
[
[
4.85876256174403,
5.3953933617301235,
6.643742831888982e-16
],
[
2.423109474171516,
2.6907321783177744,
3.5044815000000002
],
[
2.274086475661479,
2.5252501884718734,
3.109525425409659e-16
],
[
4.709739563233994,
5.229911371884222,
3.5044815000000002
],
[
2.1285558132642666,
4.350918124564677,
6.010753498503
],
[
4.104972163310668,
2.571077967563612,
0.998209501497
],
[
5.131935955691753,
1.6462569411523278,
4.502691001497
],
[
1.1015920208831824,
5.275739150975961,
2.5062719985029998
]
] |
[
[
5.43903323,
0,
3.3304473177877945e-16
],
[
-0.5677270548549712,
5.409322366824696,
3.3304473177877945e-16
],
[
0,
0,
7.008963
]
] |
[
38,
38,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.393262
| 1.2876
| 0
| 41
| 41
|
[
"S",
"Sr"
] |
mp-9552
|
mp-9552
|
LaCo5P3
|
# generated using pymatgen
data_LaCo5P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01450578
_cell_length_b 6.01450578
_cell_length_c 11.43758000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.85803008
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCo5P3
_chemical_formula_sum 'La2 Co10 P6'
_cell_volume 238.15414530
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33784500 0.66215500 0.25000000 1
La La1 1 0.66215500 0.33784500 0.75000000 1
Co Co2 1 0.05428100 0.94571900 0.14233800 1
Co Co3 1 0.05428100 0.94571900 0.35766200 1
Co Co4 1 0.69801000 0.30199000 0.43193000 1
Co Co5 1 0.30199000 0.69801000 0.56807000 1
Co Co6 1 0.30199000 0.69801000 0.93193000 1
Co Co7 1 0.69801000 0.30199000 0.06807000 1
Co Co8 1 0.50000000 0.50000000 0.50000000 1
Co Co9 1 0.50000000 0.50000000 0.00000000 1
Co Co10 1 0.94571900 0.05428100 0.64233800 1
Co Co11 1 0.94571900 0.05428100 0.85766200 1
P P12 1 0.60876100 0.39123900 0.25000000 1
P P13 1 0.39123900 0.60876100 0.75000000 1
P P14 1 0.11712400 0.88287600 0.53757000 1
P P15 1 0.88287600 0.11712400 0.46243000 1
P P16 1 0.88287600 0.11712400 0.03757000 1
P P17 1 0.11712400 0.88287600 0.96243000 1
|
# generated using pymatgen
data_LaCo5P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63140400
_cell_length_b 11.46778200
_cell_length_c 11.43758000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCo5P3
_chemical_formula_sum 'La4 Co20 P12'
_cell_volume 476.30829087
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16215500 0.75000000 1.0
La La1 1 0.00000000 0.33784500 0.25000000 1.0
La La2 1 0.00000000 0.66215500 0.75000000 1.0
La La3 1 0.50000000 0.83784500 0.25000000 1.0
Co Co4 1 0.50000000 0.44571900 0.64233800 1.0
Co Co5 1 0.50000000 0.44571900 0.85766200 1.0
Co Co6 1 0.00000000 0.30199000 0.93193000 1.0
Co Co7 1 0.50000000 0.19801000 0.06807000 1.0
Co Co8 1 0.50000000 0.19801000 0.43193000 1.0
Co Co9 1 0.00000000 0.30199000 0.56807000 1.0
Co Co10 1 0.50000000 0.00000000 0.00000000 1.0
Co Co11 1 0.50000000 0.00000000 0.50000000 1.0
Co Co12 1 0.00000000 0.05428100 0.14233800 1.0
Co Co13 1 0.00000000 0.05428100 0.35766200 1.0
Co Co14 1 0.00000000 0.94571900 0.64233800 1.0
Co Co15 1 0.00000000 0.94571900 0.85766200 1.0
Co Co16 1 0.50000000 0.80199000 0.93193000 1.0
Co Co17 1 0.00000000 0.69801000 0.06807000 1.0
Co Co18 1 0.00000000 0.69801000 0.43193000 1.0
Co Co19 1 0.50000000 0.80199000 0.56807000 1.0
Co Co20 1 0.00000000 0.50000000 0.00000000 1.0
Co Co21 1 0.00000000 0.50000000 0.50000000 1.0
Co Co22 1 0.50000000 0.55428100 0.14233800 1.0
Co Co23 1 0.50000000 0.55428100 0.35766200 1.0
P P24 1 0.00000000 0.39123900 0.75000000 1.0
P P25 1 0.50000000 0.10876100 0.25000000 1.0
P P26 1 0.50000000 0.38287600 0.03757000 1.0
P P27 1 0.00000000 0.11712400 0.96243000 1.0
P P28 1 0.00000000 0.11712400 0.53757000 1.0
P P29 1 0.50000000 0.38287600 0.46243000 1.0
P P30 1 0.50000000 0.89123900 0.75000000 1.0
P P31 1 0.00000000 0.60876100 0.25000000 1.0
P P32 1 0.00000000 0.88287600 0.03757000 1.0
P P33 1 0.50000000 0.61712400 0.96243000 1.0
P P34 1 0.50000000 0.61712400 0.53757000 1.0
P P35 1 0.00000000 0.88287600 0.46243000 1.0
|
[
[
1.8157020003948228,
1.859558190875562,
8.578185000000001
],
[
-1.0904022013186864e-15,
3.8743328111766786,
2.8593949999999992
],
[
1.8157020003948219,
5.111408327087444,
9.809577737960002
],
[
1.8157020003948219,
5.111408327087444,
7.346792262040001
],
[
-4.840666968977712e-16,
3.4631554874195123,
6.497346070600001
],
[
1.8157020003948223,
2.2707355146327286,
4.9402339294000015
],
[
1.8157020003948223,
2.2707355146327286,
0.7785560705999992
],
[
-4.840666968977712e-16,
3.4631554874195123,
10.659023929400002
],
[
-1.3322676295501878e-15,
5.733891002052241,
5.718790000000001
],
[
-1.3322676295501878e-15,
5.733891002052241,
8.826287780852186e-16
],
[
-1.473982758471316e-16,
0.6224826749647957,
4.09078773796
],
[
-1.473982758471316e-16,
0.6224826749647957,
1.6280022620399985
],
[
-1.0421128360774035e-15,
4.486643563503834,
8.578185000000001
],
[
1.8157020003948228,
1.2472474385484071,
2.8593949999999997
],
[
1.815702000394822,
4.390738502603507,
5.289080119400001
],
[
-3.1146855770212645e-16,
1.3431524994487334,
6.1484998806
],
[
-3.1146855770212645e-16,
1.3431524994487334,
11.007870119400001
],
[
1.815702000394822,
4.390738502603507,
0.42970988059999987
]
] |
[
[
3.6314040007896455,
0,
1.0286930309774115e-15
],
[
-1.815702000394824,
5.733891002052241,
3.6828226259651277e-16
],
[
0,
0,
11.43758
]
] |
[
57,
57,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.800198
| 0
| 0
| 63
| 63
|
[
"Co",
"La",
"P"
] |
mp-1112675
|
mp-1112675
|
Cs2LiPrBr6
|
# generated using pymatgen
data_Cs2LiPrBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06076416
_cell_length_b 8.06076416
_cell_length_c 8.06076416
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiPrBr6
_chemical_formula_sum 'Cs2 Li1 Pr1 Br6'
_cell_volume 370.35110684
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.74462600 0.25537400 0.25537400 1
Br Br5 1 0.25537400 0.25537400 0.74462600 1
Br Br6 1 0.25537400 0.74462600 0.74462600 1
Br Br7 1 0.25537400 0.74462600 0.25537400 1
Br Br8 1 0.74462600 0.25537400 0.74462600 1
Br Br9 1 0.74462600 0.74462600 0.25537400 1
|
# generated using pymatgen
data_Cs2LiPrBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.39964200
_cell_length_b 11.39964200
_cell_length_c 11.39964200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiPrBr6
_chemical_formula_sum 'Cs8 Li4 Pr4 Br24'
_cell_volume 1481.40442663
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr12 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr13 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr14 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.25537400 0.00000000 1.0
Br Br17 1 0.75537400 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.74462600 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.75537400 1.0
Br Br20 1 0.00000000 0.50000000 0.24462600 1.0
Br Br21 1 0.74462600 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.75537400 0.50000000 1.0
Br Br23 1 0.75537400 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.24462600 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.25537400 1.0
Br Br26 1 0.00000000 0.00000000 0.74462600 1.0
Br Br27 1 0.74462600 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.25537400 0.50000000 1.0
Br Br29 1 0.25537400 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.74462600 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.25537400 1.0
Br Br32 1 0.50000000 0.50000000 0.74462600 1.0
Br Br33 1 0.24462600 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.75537400 0.00000000 1.0
Br Br35 1 0.25537400 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.24462600 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.75537400 1.0
Br Br38 1 0.50000000 0.00000000 0.24462600 1.0
Br Br39 1 0.24462600 0.50000000 0.00000000 1.0
|
[
[
2.32694217882504,
1.645396594076188,
4.030382079999998
],
[
6.980826536475129,
4.936189782228564,
12.091146239999999
],
[
4.653884357650085,
3.2907931881523753,
8.06076416
],
[
0,
0,
0
],
[
3.5154232427755736,
4.900820337042302,
6.088891666595838
],
[
2.3769621279010646,
1.6807660392624497,
8.060764159999998
],
[
5.792345472524596,
1.6807660392624497,
10.032636653404156
],
[
3.5154232427755754,
4.900820337042303,
10.032636653404158
],
[
5.7923454725245955,
1.680766039262449,
6.088891666595838
],
[
6.930806587399105,
4.900820337042303,
8.06076416
]
] |
[
[
6.980826536475131,
0,
4.030382079999999
],
[
2.3269421788250417,
6.581586376304752,
4.03038208
],
[
0,
0,
8.060764159999998
]
] |
[
55,
55,
3,
59,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.144269
| 4.0268
| 0
| 225
| 225
|
[
"Br",
"Cs",
"Li",
"Pr"
] |
mp-756341
|
mp-756341
|
Cd(NiO2)2
|
# generated using pymatgen
data_Cd(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83369800
_cell_length_b 6.25301809
_cell_length_c 5.83368100
_cell_angle_alpha 62.19572693
_cell_angle_beta 89.99905713
_cell_angle_gamma 117.80446816
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(NiO2)2
_chemical_formula_sum 'Cd2 Ni4 O8'
_cell_volume 159.93249143
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99999600 0.00000300 0.99999400 1
Cd Cd1 1 0.75000500 0.50000200 0.75000300 1
Ni Ni2 1 0.37498700 0.24999200 0.37499700 1
Ni Ni3 1 0.87501200 0.25000900 0.37497900 1
Ni Ni4 1 0.37498600 0.74999400 0.37502500 1
Ni Ni5 1 0.37501900 0.74998500 0.87501500 1
O O6 1 0.14620300 0.29241600 0.13950900 1
O O7 1 0.60379200 0.20758600 0.18191500 1
O O8 1 0.56808400 0.70759100 0.14620200 1
O O9 1 0.13950800 0.70758900 0.14620300 1
O O10 1 0.60379500 0.20758600 0.61049100 1
O O11 1 0.14620300 0.29241300 0.56808300 1
O O12 1 0.18191800 0.79241700 0.60379100 1
O O13 1 0.61049500 0.79241700 0.60379400 1
|
# generated using pymatgen
data_Cd(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83368950
_cell_length_b 5.83368950
_cell_length_c 9.39896600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(NiO2)2
_chemical_formula_sum 'Cd4 Ni8 O16'
_cell_volume 319.86498286
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.25000000 1.0
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd2 1 0.50000000 0.00000000 0.75000000 1.0
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.25000000 0.00000000 0.37500000 1.0
Ni Ni5 1 0.75000000 0.00000000 0.37500000 1.0
Ni Ni6 1 0.00000000 0.75000000 0.62500000 1.0
Ni Ni7 1 0.00000000 0.25000000 0.62500000 1.0
Ni Ni8 1 0.75000000 0.50000000 0.87500000 1.0
Ni Ni9 1 0.25000000 0.50000000 0.87500000 1.0
Ni Ni10 1 0.50000000 0.25000000 0.12500000 1.0
Ni Ni11 1 0.50000000 0.75000000 0.12500000 1.0
O O12 1 0.00000000 0.21427800 0.39621150 1.0
O O13 1 0.50000000 0.21427800 0.35378850 1.0
O O14 1 0.21427800 0.00000000 0.60378850 1.0
O O15 1 0.78572200 0.00000000 0.60378850 1.0
O O16 1 0.50000000 0.78572200 0.35378850 1.0
O O17 1 0.00000000 0.78572200 0.39621150 1.0
O O18 1 0.78572200 0.50000000 0.64621150 1.0
O O19 1 0.21427800 0.50000000 0.64621150 1.0
O O20 1 0.50000000 0.71427800 0.89621150 1.0
O O21 1 0.00000000 0.71427800 0.85378850 1.0
O O22 1 0.71427800 0.50000000 0.10378850 1.0
O O23 1 0.28572200 0.50000000 0.10378850 1.0
O O24 1 0.00000000 0.28572200 0.85378850 1.0
O O25 1 0.50000000 0.28572200 0.89621150 1.0
O O26 1 0.28572200 0.00000000 0.14621150 1.0
O O27 1 0.71427800 0.00000000 0.14621150 1.0
|
[
[
0.000016335664223948205,
0.000014869623237060346,
6.253077203686028
],
[
0.21379161518465603,
3.717381026727937,
0.4053045121376666
],
[
2.6870269610751882,
1.8587574266685383,
1.9685828168803843
],
[
0.10682597923474581,
1.8587623832096176,
3.3291461298271923
],
[
1.969591816473012,
4.3368792700583825,
-2.5185519754597006
],
[
2.686877621194197,
1.8587029047166665,
-1.1578139043413915
],
[
3.5905442670385397,
2.815687073591788,
0.555349044399494
],
[
1.168443439721202,
3.025963372337654,
2.2155480228332456
],
[
2.018945320198311,
0.7246810015730923,
0.25526230155488433
],
[
4.230456511602202,
0.7246859581141712,
-0.9109726164339123
],
[
1.783420250926737,
0.9017088227593874,
3.3818346531952845
],
[
4.205529383833797,
0.6914573067189168,
1.7216326640437498
],
[
3.3549971222359103,
2.992719851319161,
-2.5712229708308185
],
[
1.143483640624348,
2.9927049816959235,
-1.4049673828285945
]
] |
[
[
5.160141086693136,
0,
-2.7212086139481073
],
[
-1.4349667074889756,
4.956541079244444,
-2.72128739531891
],
[
0,
0,
6.253115011727704
]
] |
[
48,
48,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.083994
| 0.1101
| 0.003757
| 141
| 141
|
[
"Cd",
"Ni",
"O"
] |
mp-1220181
|
mp-1220181
|
Nd4Si5
|
# generated using pymatgen
data_Nd4Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.68203521
_cell_length_b 12.68203521
_cell_length_c 3.94827600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.43125696
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4Si5
_chemical_formula_sum 'Nd4 Si5'
_cell_volume 212.69109536
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42971700 0.57028300 0.50000000 1
Nd Nd1 1 0.57000500 0.42999500 0.00000000 1
Nd Nd2 1 0.70094100 0.29905900 0.50000000 1
Nd Nd3 1 0.29763700 0.70236300 0.00000000 1
Si Si4 1 0.82937500 0.17062500 0.50000000 1
Si Si5 1 0.17072200 0.82927800 0.00000000 1
Si Si6 1 0.11279400 0.88720600 0.50000000 1
Si Si7 1 0.88828500 0.11171500 0.00000000 1
Si Si8 1 0.01852400 0.98147600 0.50000000 1
|
# generated using pymatgen
data_Nd4Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31038800
_cell_length_b 24.99513200
_cell_length_c 3.94827600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4Si5
_chemical_formula_sum 'Nd8 Si10'
_cell_volume 425.38219072
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07028300 0.50000000 1.0
Nd Nd1 1 0.00000000 0.42999500 0.00000000 1.0
Nd Nd2 1 0.00000000 0.29905900 0.50000000 1.0
Nd Nd3 1 0.50000000 0.20236300 0.00000000 1.0
Nd Nd4 1 0.00000000 0.57028300 0.50000000 1.0
Nd Nd5 1 0.50000000 0.92999500 0.00000000 1.0
Nd Nd6 1 0.50000000 0.79905900 0.50000000 1.0
Nd Nd7 1 0.00000000 0.70236300 0.00000000 1.0
Si Si8 1 0.00000000 0.17062500 0.50000000 1.0
Si Si9 1 0.50000000 0.32927800 0.00000000 1.0
Si Si10 1 0.50000000 0.38720600 0.50000000 1.0
Si Si11 1 0.00000000 0.11171500 0.00000000 1.0
Si Si12 1 0.50000000 0.48147600 0.50000000 1.0
Si Si13 1 0.50000000 0.67062500 0.50000000 1.0
Si Si14 1 0.00000000 0.82927800 0.00000000 1.0
Si Si15 1 0.00000000 0.88720600 0.50000000 1.0
Si Si16 1 0.50000000 0.61171500 0.00000000 1.0
Si Si17 1 0.00000000 0.98147600 0.50000000 1.0
|
[
[
1.9741380000000008,
2.4223855929567986,
1.364924747603228
],
[
6.992825634921415e-16,
1.8264856098524038,
10.591447661896987
],
[
1.9741380000000004,
1.2703100268534515,
7.366289715739138
],
[
1.1422230471099224e-15,
2.983420533710309,
4.618261198453481
],
[
1.9741380000000002,
0.7247621650974223,
4.2027599328158995
],
[
1.3486195088027447e-15,
3.522516153832445,
7.744375641667137
],
[
1.9741380000000013,
3.7685763601314255,
9.171232652000674
],
[
1.8167734876108915e-16,
0.47453072687975706,
2.7517147305173815
],
[
1.9741380000000015,
4.169006128944519,
11.493249817518944
]
] |
[
[
3.948276,
0,
2.4176217827751576e-16
],
[
1.6262574297192793e-15,
4.247690344893322,
-0.732510374192519
],
[
0,
0,
12.682035209999999
]
] |
[
60,
60,
60,
60,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.636378
| 0
| 0.033344
| 38
| 38
|
[
"Nd",
"Si"
] |
mp-1227748
|
mp-1227748
|
BaSr3Lu2(BiO6)2
|
# generated using pymatgen
data_BaSr3Lu2(BiO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01238430
_cell_length_b 5.97353162
_cell_length_c 8.46232478
_cell_angle_alpha 89.92438017
_cell_angle_beta 89.97272981
_cell_angle_gamma 90.04222933
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3Lu2(BiO6)2
_chemical_formula_sum 'Ba1 Sr3 Lu2 Bi2 O12'
_cell_volume 303.92543170
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52219700 0.00654400 0.75024700 1
Sr Sr1 1 0.03403100 0.49100300 0.74969100 1
Sr Sr2 1 0.46436900 0.99320000 0.24978600 1
Sr Sr3 1 0.96932400 0.50448600 0.25067500 1
Lu Lu4 1 0.50030300 0.49950700 0.00277600 1
Lu Lu5 1 0.99833400 0.00028900 0.49778300 1
Bi Bi6 1 0.50055400 0.49975800 0.49687200 1
Bi Bi7 1 0.99867000 0.00034000 0.00274200 1
O O8 1 0.71094700 0.78310400 0.45350900 1
O O9 1 0.79258000 0.28664000 0.96000700 1
O O10 1 0.27989200 0.22458500 0.53122800 1
O O11 1 0.21399900 0.72051200 0.04426500 1
O O12 1 0.21857300 0.71210800 0.45542200 1
O O13 1 0.27664300 0.21712700 0.96724100 1
O O14 1 0.78861800 0.29682900 0.53978600 1
O O15 1 0.71545900 0.79182300 0.04701800 1
O O16 1 0.47551300 0.55792600 0.74639600 1
O O17 1 0.02157400 0.08107500 0.24749100 1
O O18 1 0.52623200 0.41524000 0.25275700 1
O O19 1 0.99218800 0.91790000 0.75431000 1
|
# generated using pymatgen
data_BaSr3Lu2(BiO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97353162
_cell_length_b 6.01238430
_cell_length_c 8.46232478
_cell_angle_alpha 90.02727019
_cell_angle_beta 90.07561983
_cell_angle_gamma 90.04222933
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3Lu2(BiO6)2
_chemical_formula_sum 'Ba1 Sr3 Lu2 Bi2 O12'
_cell_volume 303.92543202
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00654400 0.52219700 0.24975300 1.0
Sr Sr1 1 0.49100300 0.03403100 0.25030900 1.0
Sr Sr2 1 0.99320000 0.46436900 0.75021400 1.0
Sr Sr3 1 0.50448600 0.96932400 0.74932500 1.0
Lu Lu4 1 0.49950700 0.50030300 0.99722400 1.0
Lu Lu5 1 0.00028900 0.99833400 0.50221700 1.0
Bi Bi6 1 0.49975800 0.50055400 0.50312800 1.0
Bi Bi7 1 0.00034000 0.99867000 0.99725800 1.0
O O8 1 0.78310400 0.71094700 0.54649100 1.0
O O9 1 0.28664000 0.79258000 0.03999300 1.0
O O10 1 0.22458500 0.27989200 0.46877200 1.0
O O11 1 0.72051200 0.21399900 0.95573500 1.0
O O12 1 0.71210800 0.21857300 0.54457800 1.0
O O13 1 0.21712700 0.27664300 0.03275900 1.0
O O14 1 0.29682900 0.78861800 0.46021400 1.0
O O15 1 0.79182300 0.71545900 0.95298200 1.0
O O16 1 0.55792600 0.47551300 0.25360400 1.0
O O17 1 0.08107500 0.02157400 0.75250900 1.0
O O18 1 0.41524000 0.52623200 0.74724300 1.0
O O19 1 0.91790000 0.99218800 0.24569000 1.0
|
[
[
5.9367516840887875,
3.1396478344600602,
6.342495747751269
],
[
3.0406579585311477,
0.20460737126890868,
6.3402132013462404
],
[
0.04267952724928025,
2.7919638091378993,
2.1150454950956505
],
[
2.9642650694980643,
5.827946153444319,
2.1201604931960047
],
[
2.991927077586142,
3.0080127433207613,
0.020977227596070312
],
[
5.97622783232235,
6.002365354775783,
4.2073765944133115
],
[
2.990428835678823,
3.0095218511985347,
4.202180749234601
],
[
5.97592467268651,
6.004385515122124,
0.018180236583958207
],
[
1.2987871446041874,
4.2744849337814586,
3.83806491196138
],
[
4.264790018705115,
4.765293712212737,
8.12053499161041
],
[
4.633203350757495,
1.6828176180305419,
4.4901114767788455
],
[
1.6704780696525168,
1.2866437320141983,
0.3729937199519071
],
[
1.7206998720539584,
1.314144367205171,
3.852284621827832
],
[
4.677739500965425,
1.6632833889672562,
8.179726995139406
],
[
4.203908185962461,
4.741472654795458,
4.564557402099803
],
[
1.2467239791823899,
4.301612801289475,
0.39828770165093924
],
[
2.6428496903673744,
2.858965793958231,
6.314120813626968
],
[
5.489318447027492,
0.12971112890468794,
2.0871661959367493
],
[
3.495413227279143,
3.16390779576211,
2.1358074802312736
],
[
0.49482702454929606,
5.965413255107284,
6.385408199028781
]
] |
[
[
5.973526417318538,
0,
-0.007883954425628304
],
[
0.004435153103488885,
6.012381983159727,
0.0028616218754161015
],
[
0,
0,
8.46232478
]
] |
[
56,
38,
38,
38,
71,
71,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.876776
| 1.8294
| 0.008591
| 1
| 1
|
[
"Ba",
"Bi",
"Lu",
"O",
"Sr"
] |
mp-11697
|
mp-11697
|
TaSb2
|
# generated using pymatgen
data_TaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49406945
_cell_length_b 5.49406945
_cell_length_c 8.39023513
_cell_angle_alpha 61.53620723
_cell_angle_beta 61.53620723
_cell_angle_gamma 39.27138298
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSb2
_chemical_formula_sum 'Ta2 Sb4'
_cell_volume 138.27044848
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15072700 0.15072700 0.31139700 1
Ta Ta1 1 0.84927300 0.84927300 0.68860300 1
Sb Sb2 1 0.85158900 0.85158900 0.03477900 1
Sb Sb3 1 0.14841100 0.14841100 0.96522100 1
Sb Sb4 1 0.59476100 0.59476100 0.61246800 1
Sb Sb5 1 0.40523900 0.40523900 0.38753200 1
|
# generated using pymatgen
data_TaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34916001
_cell_length_b 3.69243600
_cell_length_c 8.39023513
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.39973664
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSb2
_chemical_formula_sum 'Ta4 Sb8'
_cell_volume 276.54089744
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84927300 0.00000000 0.31139700 1.0
Ta Ta1 1 0.15072700 0.00000000 0.68860300 1.0
Ta Ta2 1 0.34927300 0.50000000 0.31139700 1.0
Ta Ta3 1 0.65072700 0.50000000 0.68860300 1.0
Sb Sb4 1 0.64841100 0.50000000 0.03477900 1.0
Sb Sb5 1 0.35158900 0.50000000 0.96522100 1.0
Sb Sb6 1 0.90523900 0.50000000 0.61246800 1.0
Sb Sb7 1 0.09476100 0.50000000 0.38753200 1.0
Sb Sb8 1 0.14841100 0.00000000 0.03477900 1.0
Sb Sb9 1 0.85158900 0.00000000 0.96522100 1.0
Sb Sb10 1 0.40523900 0.00000000 0.61246800 1.0
Sb Sb11 1 0.59476100 0.00000000 0.38753200 1.0
|
[
[
1.169900203254631,
1.987032058970851,
2.902706532914762
],
[
4.037911810967018,
3.1454416371276825,
6.620678217925423
],
[
3.475016574847895,
1.3449288047467494,
1.3191446933165012
],
[
1.7327954393737541,
3.7875448913517853,
8.204240057523686
],
[
2.451413467299866,
1.0162811165644696,
5.364328663977616
],
[
2.7563985469217833,
4.116192579534063,
4.159056086862569
]
] |
[
[
3.579611923760336,
0,
0.9057936339983631
],
[
1.6282000904613128,
5.1324736960985335,
1.0915481417242816
],
[
0,
0,
7.526042975117541
]
] |
[
73,
73,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.271705
| 0
| 0
| 12
| 12
|
[
"Ta",
"Sb"
] |
mp-1188200
|
mp-1188200
|
Nd3Ni
|
# generated using pymatgen
data_Nd3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55749100
_cell_length_b 7.08312100
_cell_length_c 10.02911400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Ni
_chemical_formula_sum 'Nd12 Ni4'
_cell_volume 465.82729467
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32134000 0.67850700 0.06561400 1
Nd Nd1 1 0.17866000 0.17850700 0.43438600 1
Nd Nd2 1 0.67866000 0.32149300 0.56561400 1
Nd Nd3 1 0.82134000 0.82149300 0.93438600 1
Nd Nd4 1 0.67866000 0.32149300 0.93438600 1
Nd Nd5 1 0.82134000 0.82149300 0.56561400 1
Nd Nd6 1 0.32134000 0.67850700 0.43438600 1
Nd Nd7 1 0.17866000 0.17850700 0.06561400 1
Nd Nd8 1 0.86235700 0.53519900 0.25000000 1
Nd Nd9 1 0.63764300 0.03519900 0.25000000 1
Nd Nd10 1 0.13764300 0.46480100 0.75000000 1
Nd Nd11 1 0.36235700 0.96480100 0.75000000 1
Ni Ni12 1 0.06440100 0.89078000 0.25000000 1
Ni Ni13 1 0.43559900 0.39078000 0.25000000 1
Ni Ni14 1 0.93559900 0.10922000 0.75000000 1
Ni Ni15 1 0.56440100 0.60922000 0.75000000 1
|
# generated using pymatgen
data_Nd3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55749100
_cell_length_b 7.08312100
_cell_length_c 10.02911400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Ni
_chemical_formula_sum 'Nd12 Ni4'
_cell_volume 465.82729467
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32134000 0.67850700 0.06561400 1.0
Nd Nd1 1 0.17866000 0.17850700 0.43438600 1.0
Nd Nd2 1 0.67866000 0.32149300 0.56561400 1.0
Nd Nd3 1 0.82134000 0.82149300 0.93438600 1.0
Nd Nd4 1 0.67866000 0.32149300 0.93438600 1.0
Nd Nd5 1 0.82134000 0.82149300 0.56561400 1.0
Nd Nd6 1 0.32134000 0.67850700 0.43438600 1.0
Nd Nd7 1 0.17866000 0.17850700 0.06561400 1.0
Nd Nd8 1 0.86235700 0.53519900 0.25000000 1.0
Nd Nd9 1 0.63764300 0.03519900 0.25000000 1.0
Nd Nd10 1 0.13764300 0.46480100 0.75000000 1.0
Nd Nd11 1 0.36235700 0.96480100 0.75000000 1.0
Ni Ni12 1 0.06440100 0.89078000 0.25000000 1.0
Ni Ni13 1 0.43559900 0.39078000 0.25000000 1.0
Ni Ni14 1 0.93559900 0.10922000 0.75000000 1.0
Ni Ni15 1 0.56440100 0.60922000 0.75000000 1.0
|
[
[
2.1071841579399995,
4.805947180347,
0.6580502859960005
],
[
1.17156134206,
1.264386680347,
4.356506714004
],
[
4.45030684206,
2.277173819653,
5.6726072859959995
],
[
5.385929657939999,
5.818734319653,
9.371063714004
],
[
4.45030684206,
2.277173819653,
9.371063714004
],
[
5.385929657939999,
5.818734319653,
5.672607285996
],
[
2.1071841579399995,
4.805947180347,
4.356506714004
],
[
1.17156134206,
1.264386680347,
0.6580502859960002
],
[
5.654898266287,
3.790879276079,
2.5072785000000004
],
[
4.181338233712999,
0.24931877607900002,
2.5072785000000004
],
[
0.9025927337129996,
3.2922417239210002,
7.5218355
],
[
2.3761527662869995,
6.833802223921,
7.521835500000001
],
[
0.4223089778909996,
6.30950252438,
2.5072785000000004
],
[
2.856436522109,
2.7679420243800004,
2.5072785000000004
],
[
6.135182022108999,
0.77361847562,
7.5218355
],
[
3.7010544778909997,
4.31517897562,
7.521835500000001
]
] |
[
[
6.557491,
0,
4.015305181793788e-16
],
[
-4.3371607303117e-16,
7.083121,
4.3371607303117e-16
],
[
0,
0,
10.029114
]
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.169172
| 0
| 0
| 62
| 62
|
[
"Nd",
"Ni"
] |
mp-1078741
|
mp-1078741
|
Ba2CuOsO6
|
# generated using pymatgen
data_Ba2CuOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97874830
_cell_length_b 5.97874830
_cell_length_c 5.97874830
_cell_angle_alpha 122.59115928
_cell_angle_beta 122.59115928
_cell_angle_gamma 85.56767234
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CuOsO6
_chemical_formula_sum 'Ba2 Cu1 Os1 O6'
_cell_volume 144.72702024
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.50000000 1
Ba Ba1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Os Os3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.27841100 0.27841100 0.00000000 1
O O5 1 0.72158900 0.72158900 0.00000000 1
O O6 1 0.72130400 0.75431200 0.47561600 1
O O7 1 0.27869600 0.24568800 0.52438400 1
O O8 1 0.75431200 0.27869600 0.03300800 1
O O9 1 0.24568800 0.72130400 0.96699200 1
|
# generated using pymatgen
data_Ba2CuOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74308000
_cell_length_b 5.74308000
_cell_length_c 8.77586401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CuOsO6
_chemical_formula_sum 'Ba4 Cu2 Os2 O12'
_cell_volume 289.45404119
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.25000000 1.0
Ba Ba1 1 0.50000000 0.00000000 0.25000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.75000000 1.0
Ba Ba3 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
Os Os6 1 0.50000000 0.50000000 0.00000000 1.0
Os Os7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.00000000 0.00000000 0.27841100 1.0
O O9 1 0.50000000 0.50000000 0.22158900 1.0
O O10 1 0.27869600 0.75431200 0.00000000 1.0
O O11 1 0.72130400 0.24568800 0.00000000 1.0
O O12 1 0.24568800 0.27869600 0.00000000 1.0
O O13 1 0.75431200 0.72130400 0.00000000 1.0
O O14 1 0.50000000 0.50000000 0.77841100 1.0
O O15 1 0.00000000 0.00000000 0.72158900 1.0
O O16 1 0.77869600 0.25431200 0.50000000 1.0
O O17 1 0.22130400 0.74568800 0.50000000 1.0
O O18 1 0.74568800 0.77869600 0.50000000 1.0
O O19 1 0.25431200 0.22130400 0.50000000 1.0
|
[
[
0.1265048648047276,
3.604143926065926,
0.23102354857520901
],
[
3.400373490409814,
1.2013813086886422,
0.23102354903401268
],
[
0,
0,
0
],
[
1.7634391776072704,
2.4027626173772845,
-2.758350601195388
],
[
0.9819217297536355,
1.3379110861332544,
1.7931882874437812
],
[
2.5449566254609057,
3.467614148621314,
-1.3311411898345595
],
[
3.2623358774685984,
1.1806598838763804,
-2.6673029643329174
],
[
0.2645424777459427,
3.624865350878188,
-2.849398238057861
],
[
2.7102229210981026,
3.4662445739294094,
-4.070266280718392
],
[
0.8166554341164384,
1.3392806608251593,
-1.4464349216723873
]
] |
[
[
5.037307803212356,
0,
-2.7583506007365854
],
[
-1.5104294479978153,
4.805525234754568,
-2.758350601654193
],
[
0,
0,
5.9787482999999995
]
] |
[
56,
56,
29,
76,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.111884
| 0
| 0
| 87
| 87
|
[
"Ba",
"Cu",
"O",
"Os"
] |
mp-1249
|
mp-1249
|
MgF2
|
# generated using pymatgen
data_MgF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69400000
_cell_length_b 4.69400000
_cell_length_c 3.09463800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgF2
_chemical_formula_sum 'Mg2 F4'
_cell_volume 68.18612724
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.69665100 0.69665100 0.00000000 1
F F3 1 0.19665100 0.80334900 0.50000000 1
F F4 1 0.30334900 0.30334900 0.00000000 1
F F5 1 0.80334900 0.19665100 0.50000000 1
|
# generated using pymatgen
data_MgF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69400000
_cell_length_b 4.69400000
_cell_length_c 3.09463800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgF2
_chemical_formula_sum 'Mg2 F4'
_cell_volume 68.18612724
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.0
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1.0
F F2 1 0.69665100 0.69665100 0.00000000 1.0
F F3 1 0.80334900 0.19665100 0.50000000 1.0
F F4 1 0.30334900 0.30334900 0.00000000 1.0
F F5 1 0.19665100 0.80334900 0.50000000 1.0
|
[
[
1.5473189999999999,
2.347,
2.3470000000000004
],
[
0,
0,
0
],
[
-2.0023463763392674e-16,
3.2700797939999995,
3.270079794
],
[
1.547319,
0.923079794,
3.770920206
],
[
-8.718996612595695e-17,
1.4239202059999996,
1.4239202059999998
],
[
1.5473189999999999,
3.770920206,
0.9230797940000003
]
] |
[
[
3.094638,
0,
1.8949192606098836e-16
],
[
-2.874246037598838e-16,
4.694,
2.874246037598838e-16
],
[
0,
0,
4.694
]
] |
[
12,
12,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.829414
| 6.832
| 0
| 136
| 136
|
[
"Mg",
"F"
] |
mp-550820
|
mp-550820
|
SmZnPO
|
# generated using pymatgen
data_SmZnPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.54629261
_cell_length_b 10.54629261
_cell_length_c 10.54629235
_cell_angle_alpha 21.66478092
_cell_angle_beta 21.66478092
_cell_angle_gamma 21.66477776
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZnPO
_chemical_formula_sum 'Sm2 Zn2 P2 O2'
_cell_volume 140.09990699
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38070300 0.38070300 0.38070300 1
Sm Sm1 1 0.61929700 0.61929700 0.61929700 1
Zn Zn2 1 0.19629100 0.19629100 0.19629100 1
Zn Zn3 1 0.80371000 0.80371000 0.80371000 1
P P4 1 0.11317800 0.11317800 0.11317800 1
P P5 1 0.88682200 0.88682200 0.88682200 1
O O6 1 0.69480900 0.69480900 0.69480900 1
O O7 1 0.30519100 0.30519100 0.30519100 1
|
# generated using pymatgen
data_SmZnPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96406826
_cell_length_b 3.96406826
_cell_length_c 30.88490020
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZnPO
_chemical_formula_sum 'Sm6 Zn6 P6 O6'
_cell_volume 420.29970254
_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
Sm Sm0 1 0.66666667 0.33333333 0.71403633 1.0
Sm Sm1 1 0.66666667 0.33333333 0.95263033 1.0
Sm Sm2 1 0.33333333 0.66666667 0.04736967 1.0
Sm Sm3 1 0.33333333 0.66666667 0.28596367 1.0
Sm Sm4 1 0.00000000 0.00000000 0.38070300 1.0
Sm Sm5 1 0.00000000 0.00000000 0.61929700 1.0
Zn Zn6 1 0.33333333 0.66666667 0.86295767 1.0
Zn Zn7 1 0.00000000 0.00000000 0.80370900 1.0
Zn Zn8 1 0.00000000 0.00000000 0.19629100 1.0
Zn Zn9 1 0.66666667 0.33333333 0.13704233 1.0
Zn Zn10 1 0.66666667 0.33333333 0.52962433 1.0
Zn Zn11 1 0.33333333 0.66666667 0.47037567 1.0
P P12 1 0.33333333 0.66666667 0.77984467 1.0
P P13 1 0.00000000 0.00000000 0.88682200 1.0
P P14 1 0.00000000 0.00000000 0.11317800 1.0
P P15 1 0.66666667 0.33333333 0.22015533 1.0
P P16 1 0.66666667 0.33333333 0.44651133 1.0
P P17 1 0.33333333 0.66666667 0.55348867 1.0
O O18 1 0.00000000 0.00000000 0.69480900 1.0
O O19 1 0.33333333 0.66666667 0.97185767 1.0
O O20 1 0.66666667 0.33333333 0.02814233 1.0
O O21 1 0.00000000 0.00000000 0.30519100 1.0
O O22 1 0.33333333 0.66666667 0.36147567 1.0
O O23 1 0.66666667 0.33333333 0.63852433 1.0
|
[
[
2.1962280101625544,
1.2989474478273237,
9.614811640155843
],
[
3.572646966295615,
2.113023163981156,
2.4214672603099907
],
[
1.1323782380039504,
0.6697391233624983,
4.6283364849559385
],
[
4.6365025073291966,
2.742234900416594,
7.407912266619388
],
[
0.6529097320855827,
0.3861600099032601,
7.134101221043721
],
[
5.115965244372587,
3.0258106019052193,
4.90217767942211
],
[
4.008266253517924,
2.3706678888200376,
10.691156590909166
],
[
1.7606087229402452,
1.041302722988442,
1.3451223095566667
]
] |
[
[
3.8934334799390764,
0,
0.7449932752329157
],
[
1.875441496519093,
3.4119706118084796,
0.7449932752329157
],
[
0,
0,
10.54629235
]
] |
[
62,
62,
30,
30,
15,
15,
8,
8
] |
[
1,
1,
1
] | -2.018545
| 1.3677
| 0
| 166
| 166
|
[
"Sm",
"Zn",
"P",
"O"
] |
mp-12024
|
mp-12024
|
RbVSe2
|
# generated using pymatgen
data_RbVSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.43345225
_cell_length_b 12.95499339
_cell_length_c 7.56275022
_cell_angle_alpha 85.11027439
_cell_angle_beta 63.41873444
_cell_angle_gamma 31.47099117
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbVSe2
_chemical_formula_sum 'Rb4 V4 Se8'
_cell_volume 510.11139986
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67677400 0.67677400 0.32322600 1
Rb Rb1 1 0.32322600 0.32322600 0.67677400 1
Rb Rb2 1 0.57322600 0.57322600 0.92677400 1
Rb Rb3 1 0.92677400 0.92677400 0.57322600 1
V V4 1 0.50000000 0.50000000 0.50000000 1
V V5 1 0.75000000 0.75000000 0.75000000 1
V V6 1 0.00000000 0.00000000 0.00000000 1
V V7 1 0.25000000 0.25000000 0.25000000 1
Se Se8 1 0.35158000 0.04330900 0.95557400 1
Se Se9 1 0.64953600 0.95557400 0.04330900 1
Se Se10 1 0.95557400 0.64953600 0.35158000 1
Se Se11 1 0.04330900 0.35158000 0.64953600 1
Se Se12 1 0.89842000 0.20669100 0.29442600 1
Se Se13 1 0.60046400 0.29442600 0.20669100 1
Se Se14 1 0.29442600 0.60046400 0.89842000 1
Se Se15 1 0.20669100 0.89842000 0.60046400 1
|
# generated using pymatgen
data_RbVSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77970600
_cell_length_b 13.97768800
_cell_length_c 25.25712600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbVSe2
_chemical_formula_sum 'Rb16 V16 Se32'
_cell_volume 2040.44560040
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.32322600 1.0
Rb Rb1 1 0.50000000 0.00000000 0.17677400 1.0
Rb Rb2 1 0.75000000 0.25000000 0.42677400 1.0
Rb Rb3 1 0.75000000 0.25000000 0.07322600 1.0
Rb Rb4 1 0.00000000 0.50000000 0.82322600 1.0
Rb Rb5 1 0.50000000 0.50000000 0.67677400 1.0
Rb Rb6 1 0.75000000 0.75000000 0.92677400 1.0
Rb Rb7 1 0.75000000 0.75000000 0.57322600 1.0
Rb Rb8 1 0.50000000 0.00000000 0.82322600 1.0
Rb Rb9 1 0.00000000 0.00000000 0.67677400 1.0
Rb Rb10 1 0.25000000 0.25000000 0.92677400 1.0
Rb Rb11 1 0.25000000 0.25000000 0.57322600 1.0
Rb Rb12 1 0.50000000 0.50000000 0.32322600 1.0
Rb Rb13 1 0.00000000 0.50000000 0.17677400 1.0
Rb Rb14 1 0.25000000 0.75000000 0.42677400 1.0
Rb Rb15 1 0.25000000 0.75000000 0.07322600 1.0
V V16 1 0.50000000 0.00000000 0.00000000 1.0
V V17 1 0.75000000 0.25000000 0.25000000 1.0
V V18 1 0.00000000 0.00000000 0.00000000 1.0
V V19 1 0.25000000 0.25000000 0.25000000 1.0
V V20 1 0.50000000 0.50000000 0.50000000 1.0
V V21 1 0.75000000 0.75000000 0.75000000 1.0
V V22 1 0.00000000 0.50000000 0.50000000 1.0
V V23 1 0.25000000 0.75000000 0.75000000 1.0
V V24 1 0.00000000 0.00000000 0.50000000 1.0
V V25 1 0.25000000 0.25000000 0.75000000 1.0
V V26 1 0.50000000 0.00000000 0.50000000 1.0
V V27 1 0.75000000 0.25000000 0.75000000 1.0
V V28 1 0.00000000 0.50000000 0.00000000 1.0
V V29 1 0.25000000 0.75000000 0.25000000 1.0
V V30 1 0.50000000 0.50000000 0.00000000 1.0
V V31 1 0.75000000 0.75000000 0.25000000 1.0
Se Se32 1 0.99944150 0.34642300 0.30255550 1.0
Se Se33 1 0.99944150 0.15357700 0.19744450 1.0
Se Se34 1 0.50055850 0.34642300 0.19744450 1.0
Se Se35 1 0.50055850 0.15357700 0.30255550 1.0
Se Se36 1 0.25055850 0.40357700 0.44744450 1.0
Se Se37 1 0.25055850 0.09642300 0.05255550 1.0
Se Se38 1 0.24944150 0.40357700 0.05255550 1.0
Se Se39 1 0.24944150 0.09642300 0.44744450 1.0
Se Se40 1 0.99944150 0.84642300 0.80255550 1.0
Se Se41 1 0.99944150 0.65357700 0.69744450 1.0
Se Se42 1 0.50055850 0.84642300 0.69744450 1.0
Se Se43 1 0.50055850 0.65357700 0.80255550 1.0
Se Se44 1 0.25055850 0.90357700 0.94744450 1.0
Se Se45 1 0.25055850 0.59642300 0.55255550 1.0
Se Se46 1 0.24944150 0.90357700 0.55255550 1.0
Se Se47 1 0.24944150 0.59642300 0.94744450 1.0
Se Se48 1 0.49944150 0.34642300 0.80255550 1.0
Se Se49 1 0.49944150 0.15357700 0.69744450 1.0
Se Se50 1 0.00055850 0.34642300 0.69744450 1.0
Se Se51 1 0.00055850 0.15357700 0.80255550 1.0
Se Se52 1 0.75055850 0.40357700 0.94744450 1.0
Se Se53 1 0.75055850 0.09642300 0.55255550 1.0
Se Se54 1 0.74944150 0.40357700 0.55255550 1.0
Se Se55 1 0.74944150 0.09642300 0.94744450 1.0
Se Se56 1 0.49944150 0.84642300 0.30255550 1.0
Se Se57 1 0.49944150 0.65357700 0.19744450 1.0
Se Se58 1 0.00055850 0.84642300 0.19744450 1.0
Se Se59 1 0.00055850 0.65357700 0.30255550 1.0
Se Se60 1 0.75055850 0.90357700 0.44744450 1.0
Se Se61 1 0.75055850 0.59642300 0.05255550 1.0
Se Se62 1 0.74944150 0.90357700 0.05255550 1.0
Se Se63 1 0.74944150 0.59642300 0.44744450 1.0
|
[
[
3.812994270639089,
0,
9.247326661078406
],
[
1.821078951203194,
0,
4.996937998465518
],
[
1.8210789480164915,
3.4944220009719693,
11.474434693162419
],
[
3.812994267452389,
3.494422000971968,
2.7698299641859268
],
[
2.8170366109211415,
0,
0.6446356339772716
],
[
2.8170366077344395,
3.4944220009719693,
7.122132328674173
],
[
0,
0,
0
],
[
5.6340732186555815,
3.4944220009719693,
7.7667679626514445
],
[
3.9263067468609942,
4.842192611370849,
8.737684101496614
],
[
4.518507002703612,
2.146658379417089,
6.149788384180454
],
[
7.341834053918776,
4.842192611370849,
6.795863488681578
],
[
1.1155605811502034,
2.146658379417091,
8.094487939736828
],
[
4.524803076342326,
5.641073391545057,
12.628712884525905
],
[
1.11556621595197,
1.3477636215548783,
1.6169795784709897
],
[
6.743348991126826,
5.641073391545057,
2.904811373706098
],
[
4.518512637505378,
1.3477636215548783,
12.627273414504
]
] |
[
[
5.634073221842283,
0,
1.2892712679545433
],
[
2.817036604547737,
6.988844001943939,
0.6446356317816906
],
[
0,
0,
12.954993391589383
]
] |
[
37,
37,
37,
37,
23,
23,
23,
23,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.162994
| 0.0517
| 0
| 70
| 70
|
[
"Rb",
"Se",
"V"
] |
mp-15821
|
mp-15821
|
LiNdGe
|
# generated using pymatgen
data_LiNdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31383173
_cell_length_b 7.31383173
_cell_length_c 4.37710300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999756
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNdGe
_chemical_formula_sum 'Li3 Nd3 Ge3'
_cell_volume 202.77169771
_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 0.23304500 0.00000000 0.50000000 1
Li Li1 1 0.76695500 0.76695500 0.50000000 1
Li Li2 1 0.00000000 0.23304500 0.50000000 1
Nd Nd3 1 0.00000000 0.58127400 0.00000000 1
Nd Nd4 1 0.58127400 0.00000000 0.00000000 1
Nd Nd5 1 0.41872600 0.41872600 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_LiNdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31383173
_cell_length_b 7.31383173
_cell_length_c 4.37710300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNdGe
_chemical_formula_sum 'Li3 Nd3 Ge3'
_cell_volume 202.77169270
_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 0.23304500 0.00000000 0.50000000 1.0
Li Li1 1 0.76695500 0.76695500 0.50000000 1.0
Li Li2 1 0.00000000 0.23304500 0.50000000 1.0
Nd Nd3 1 0.00000000 0.58127400 0.00000000 1.0
Nd Nd4 1 0.58127400 0.00000000 0.00000000 1.0
Nd Nd5 1 0.41872600 0.41872600 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
|
[
[
2.1885515000000018,
4.857865538257799,
2.8046897003638516
],
[
2.1885515000000004,
1.476098694660428,
6.461605709379887
],
[
2.1885515,
1.0279504085785453e-16,
1.7044519155178504
],
[
1.247372981908602e-31,
1.0101812516352473e-16,
4.25134022502402
],
[
4.377103000000001,
2.6521955073929173,
1.5312456395415042
],
[
4.377103000000002,
3.6817687255253095,
5.188161460696065
],
[
2.1885515000000018,
4.222642821945485,
-1.798256073191865e-7
],
[
2.188551500000001,
2.1113214109727423,
3.6569157750871955
],
[
0,
0,
0
]
] |
[
[
4.377103,
0,
2.6802025892441386e-16
],
[
2.425001720227357e-15,
6.333964232918228,
-3.656916134738412
],
[
0,
0,
7.31383173
]
] |
[
3,
3,
3,
60,
60,
60,
32,
32,
32
] |
[
1,
1,
1
] | -0.683499
| 0
| 0
| 189
| 189
|
[
"Li",
"Nd",
"Ge"
] |
mp-863722
|
mp-863722
|
Pm2IrRh
|
# generated using pymatgen
data_Pm2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98539131
_cell_length_b 4.98539131
_cell_length_c 4.98539131
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2IrRh
_chemical_formula_sum 'Pm2 Ir1 Rh1'
_cell_volume 87.61586610
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pm2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05040800
_cell_length_b 7.05040800
_cell_length_c 7.05040800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2IrRh
_chemical_formula_sum 'Pm8 Ir4 Rh4'
_cell_volume 350.46346503
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.317475522266182,
3.0529162194013466,
7.478086964999999
],
[
1.439158507422061,
1.0176387398004503,
2.4926956550000012
],
[
2.878317014844122,
2.0352774796008983,
4.985391310000001
],
[
0,
0,
0
]
] |
[
[
4.317475522266181,
0,
2.4926956550000003
],
[
1.4391585074220603,
4.070554959201796,
2.492695655
],
[
0,
0,
4.985391309999999
]
] |
[
61,
61,
77,
45
] |
[
1,
1,
1
] | -0.674882
| 0
| 0
| 225
| 225
|
[
"Ir",
"Pm",
"Rh"
] |
mp-1216000
|
mp-1216000
|
YTiFe11C
|
# generated using pymatgen
data_YTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85352400
_cell_length_b 6.49680534
_cell_length_c 6.49680534
_cell_angle_alpha 97.67996456
_cell_angle_beta 111.93358490
_cell_angle_gamma 68.06641510
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTiFe11C
_chemical_formula_sum 'Y1 Ti1 Fe11 C1'
_cell_volume 176.27249809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00726100 0.99273900 0.00726100 1
Ti Ti1 1 0.63403600 0.36596400 0.63403600 1
Fe Fe2 1 0.72437600 0.77562400 0.22437600 1
Fe Fe3 1 0.27758800 0.22241200 0.77758800 1
Fe Fe4 1 0.49799600 0.78167900 0.77767100 1
Fe Fe5 1 0.49799600 0.22232900 0.21832100 1
Fe Fe6 1 0.50012500 0.99777600 0.49918200 1
Fe Fe7 1 0.00128200 0.99777600 0.49918200 1
Fe Fe8 1 0.50012500 0.50081800 0.00222400 1
Fe Fe9 1 0.00128200 0.50081800 0.00222400 1
Fe Fe10 1 0.35655000 0.64345000 0.35655000 1
Fe Fe11 1 0.99993400 0.35872800 0.35859600 1
Fe Fe12 1 0.99993400 0.64140400 0.64127200 1
C C13 1 0.50151500 0.99848500 0.00151500 1
|
# generated using pymatgen
data_YTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85352400
_cell_length_b 8.49362800
_cell_length_c 8.55193000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTiFe11C
_chemical_formula_sum 'Y2 Ti2 Fe22 C2'
_cell_volume 352.54499609
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50726100 0.50000000 1.0
Y Y1 1 0.00000000 0.00726100 0.00000000 1.0
Ti Ti2 1 0.50000000 0.13403600 0.50000000 1.0
Ti Ti3 1 0.00000000 0.63403600 0.00000000 1.0
Fe Fe4 1 0.00000000 0.72437600 0.50000000 1.0
Fe Fe5 1 0.00000000 0.27758800 0.50000000 1.0
Fe Fe6 1 0.50000000 0.99799600 0.77967500 1.0
Fe Fe7 1 0.50000000 0.99799600 0.22032500 1.0
Fe Fe8 1 0.74942200 0.75070300 0.74847900 1.0
Fe Fe9 1 0.25057800 0.75070300 0.74847900 1.0
Fe Fe10 1 0.74942200 0.75070300 0.25152100 1.0
Fe Fe11 1 0.25057800 0.75070300 0.25152100 1.0
Fe Fe12 1 0.50000000 0.85655000 0.50000000 1.0
Fe Fe13 1 0.00000000 0.99993400 0.35866200 1.0
Fe Fe14 1 0.00000000 0.99993400 0.64133800 1.0
Fe Fe15 1 0.50000000 0.22437600 0.00000000 1.0
Fe Fe16 1 0.50000000 0.77758800 0.00000000 1.0
Fe Fe17 1 0.00000000 0.49799600 0.27967500 1.0
Fe Fe18 1 0.00000000 0.49799600 0.72032500 1.0
Fe Fe19 1 0.24942200 0.25070300 0.24847900 1.0
Fe Fe20 1 0.75057800 0.25070300 0.24847900 1.0
Fe Fe21 1 0.24942200 0.25070300 0.75152100 1.0
Fe Fe22 1 0.75057800 0.25070300 0.75152100 1.0
Fe Fe23 1 0.00000000 0.35655000 0.00000000 1.0
Fe Fe24 1 0.50000000 0.49993400 0.85866200 1.0
Fe Fe25 1 0.50000000 0.49993400 0.14133800 1.0
C C26 1 0.00000000 0.50151500 0.50000000 1.0
C C27 1 0.50000000 0.00151500 0.00000000 1.0
|
[
[
2.2194743051512376,
5.982651313949124,
0.9850274872166097
],
[
0.8181885617572876,
2.2054487689695654,
4.464939693620704
],
[
3.9851754162783686,
4.674227508670935,
3.0969421106595343
],
[
2.748355044255786,
1.3403456941230802,
6.168425803418852
],
[
4.990662840786588,
4.710717415591043,
7.096749263606755
],
[
1.7562192666057677,
1.3398455021702529,
2.135461559495373
],
[
2.234981152671191,
6.013006336435761,
4.18741059686583
],
[
4.491297019457321,
6.013006336435761,
5.0959804315222215
],
[
3.361339357899816,
3.018134137723382,
1.3902454333280976
],
[
5.617655224685946,
3.018134137723382,
2.2988152679844895
],
[
1.4385661706143948,
3.8776929162252753,
2.92431200664173
],
[
3.689451653294384,
2.1618416729375407,
3.831333891801283
],
[
3.0487648507452616,
3.86536288326763,
5.4223968383041905
],
[
4.483427487689193,
6.017279060466539,
1.8595974267914428
]
] |
[
[
4.502213611275769,
0,
1.812944515703446
],
[
2.235707779337003,
6.026409070207904,
0.9447137501806715
],
[
0,
0,
6.496805340311252
]
] |
[
39,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] |
[
1,
1,
1
] | -0.092763
| 0
| 0.041192
| 44
| 44
|
[
"C",
"Fe",
"Ti",
"Y"
] |
mp-980005
|
mp-980005
|
AcYbRh2
|
# generated using pymatgen
data_AcYbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01723091
_cell_length_b 5.01723091
_cell_length_c 5.01723091
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcYbRh2
_chemical_formula_sum 'Ac1 Yb1 Rh2'
_cell_volume 89.30530747
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.50000000 0.50000000 0.50000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 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_AcYbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09543600
_cell_length_b 7.09543600
_cell_length_c 7.09543600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcYbRh2
_chemical_formula_sum 'Ac4 Yb4 Rh8'
_cell_volume 357.22122964
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac1 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac3 1 0.50000000 0.00000000 0.00000000 1.0
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb6 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb7 1 0.50000000 0.50000000 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
|
[
[
2.8966996164750105,
2.048275941869951,
5.017230909999999
],
[
0,
0,
0
],
[
4.345049424712516,
3.0724139128049277,
7.525846365
],
[
1.448349808237507,
1.024137970934975,
2.508615455
]
] |
[
[
4.345049424712516,
0,
2.508615455
],
[
1.4483498082375055,
4.096551883739903,
2.508615455
],
[
0,
0,
5.017230909999999
]
] |
[
89,
70,
45,
45
] |
[
1,
1,
1
] | -0.565226
| 0
| 0
| 225
| 225
|
[
"Ac",
"Rh",
"Yb"
] |
mp-7642
|
mp-7642
|
K2AgAs
|
# generated using pymatgen
data_K2AgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44574101
_cell_length_b 6.44574101
_cell_length_c 6.13366800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.59111722
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgAs
_chemical_formula_sum 'K4 Ag2 As2'
_cell_volume 247.70290000
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.02944400 0.68409900 0.25000000 1
K K1 1 0.97055600 0.31590100 0.75000000 1
K K2 1 0.68409900 0.02944400 0.25000000 1
K K3 1 0.31590100 0.97055600 0.75000000 1
Ag Ag4 1 0.50000000 0.50000000 0.50000000 1
Ag Ag5 1 0.50000000 0.50000000 0.00000000 1
As As6 1 0.75907300 0.75907300 0.75000000 1
As As7 1 0.24092700 0.24092700 0.25000000 1
|
# generated using pymatgen
data_K2AgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97298600
_cell_length_b 10.13024200
_cell_length_c 6.13366800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgAs
_chemical_formula_sum 'K8 Ag4 As4'
_cell_volume 495.40579980
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.35677150 0.67267250 0.25000000 1.0
K K1 1 0.64322850 0.32732750 0.75000000 1.0
K K2 1 0.35677150 0.32732750 0.25000000 1.0
K K3 1 0.64322850 0.67267250 0.75000000 1.0
K K4 1 0.85677150 0.17267250 0.25000000 1.0
K K5 1 0.14322850 0.82732750 0.75000000 1.0
K K6 1 0.85677150 0.82732750 0.25000000 1.0
K K7 1 0.14322850 0.17267250 0.75000000 1.0
Ag Ag8 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag9 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag10 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.00000000 0.50000000 0.00000000 1.0
As As12 1 0.75907300 0.00000000 0.75000000 1.0
As As13 1 0.24092700 0.00000000 0.25000000 1.0
As As14 1 0.25907300 0.50000000 0.75000000 1.0
As As15 1 0.74092700 0.50000000 0.25000000 1.0
|
[
[
4.600251,
4.2860470084325595,
-0.8464121535712182
],
[
1.5334169999999998,
1.979196777090529,
5.777459308047883
],
[
4.600251,
0.18447383802094183,
4.36492633331796
],
[
1.5334169999999996,
6.080769947502146,
0.5661208211587029
],
[
3.066834,
3.132621892761544,
2.465523577238332
],
[
6.133668,
3.132621892761544,
2.4655235772383324
],
[
1.5334169999999998,
4.755777396008368,
3.743024756690065
],
[
4.600251,
1.5094663895147211,
1.1880223977865993
]
] |
[
[
6.133668,
0,
3.7557884416162737e-16
],
[
-3.8363553739093487e-16,
6.265243785523089,
-1.514693855523336
],
[
0,
0,
6.44574101
]
] |
[
19,
19,
19,
19,
47,
47,
33,
33
] |
[
1,
1,
1
] | -0.399911
| 1.5424
| 0
| 63
| 63
|
[
"Ag",
"As",
"K"
] |
mp-8883
|
mp-8883
|
GaAs
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05346641
_cell_length_b 4.05346641
_cell_length_c 6.67955800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000665
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 95.04548350
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.33333300 0.66666700 0.99998900 1
Ga Ga1 1 0.66666700 0.33333300 0.49998900 1
As As2 1 0.33333300 0.66666700 0.37401100 1
As As3 1 0.66666700 0.33333300 0.87401100 1
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05346641
_cell_length_b 4.05346641
_cell_length_c 6.67955800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 95.04548999
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.33333333 0.66666667 0.99998900 1.0
Ga Ga1 1 0.66666667 0.33333333 0.49998900 1.0
As As2 1 0.33333333 0.66666667 0.37401100 1.0
As As3 1 0.66666667 0.33333333 0.87401100 1.0
|
[
[
2.0267330012834868,
1.1701350006875617,
0.00007347513800073632
],
[
3.9572791389680505e-18,
2.340270001375123,
3.3398524751380005
],
[
2.0267330012834868,
1.1701350006875617,
4.181329832862001
],
[
3.9572791389680505e-18,
2.340270001375123,
0.8415508328620007
]
] |
[
[
4.053466002566973,
0,
1.1482534653918424e-15
],
[
-2.0267330012834863,
3.5104050020626856,
2.4820323322289067e-16
],
[
0,
0,
6.679558
]
] |
[
31,
31,
33,
33
] |
[
1,
1,
1
] | -0.337718
| 0.1925
| 0.0148
| 186
| 186
|
[
"Ga",
"As"
] |
mp-24413
|
mp-24413
|
Na2LiAlH6
|
# generated using pymatgen
data_Na2LiAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23502000
_cell_length_b 5.18307500
_cell_length_c 9.00418782
_cell_angle_alpha 54.83543816
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LiAlH6
_chemical_formula_sum 'Na4 Li2 Al2 H12'
_cell_volume 199.72793929
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02599200 0.25579400 0.24978300 1
Na Na1 1 0.52599200 0.74420600 0.25021700 1
Na Na2 1 0.97400800 0.74420600 0.75021700 1
Na Na3 1 0.47400800 0.25579400 0.74978300 1
Li Li4 1 0.00000000 0.50000000 0.50000000 1
Li Li5 1 0.50000000 0.50000000 0.00000000 1
Al Al6 1 0.00000000 0.00000000 0.00000000 1
Al Al7 1 0.50000000 0.00000000 0.50000000 1
H H8 1 0.23191600 0.76425600 0.53558000 1
H H9 1 0.73191600 0.23574400 0.96442000 1
H H10 1 0.76808400 0.23574400 0.46442000 1
H H11 1 0.26808400 0.76425600 0.03558000 1
H H12 1 0.20292600 0.29970600 0.96849600 1
H H13 1 0.70292600 0.70029400 0.53150400 1
H H14 1 0.79707400 0.70029400 0.03150400 1
H H15 1 0.29707400 0.29970600 0.46849600 1
H H16 1 0.01651200 0.17167200 0.76488100 1
H H17 1 0.51651200 0.82832800 0.73511900 1
H H18 1 0.98348800 0.82832800 0.23511900 1
H H19 1 0.48348800 0.17167200 0.26488100 1
|
# generated using pymatgen
data_Na2LiAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18307500
_cell_length_b 5.23502000
_cell_length_c 9.00418782
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.16456184
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LiAlH6
_chemical_formula_sum 'Na4 Li2 Al2 H12'
_cell_volume 199.72793935
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74420600 0.97400800 0.24978300 1.0
Na Na1 1 0.25579400 0.47400800 0.25021700 1.0
Na Na2 1 0.25579400 0.02599200 0.75021700 1.0
Na Na3 1 0.74420600 0.52599200 0.74978300 1.0
Li Li4 1 0.50000000 0.00000000 0.50000000 1.0
Li Li5 1 0.50000000 0.50000000 0.00000000 1.0
Al Al6 1 0.00000000 0.00000000 0.00000000 1.0
Al Al7 1 0.00000000 0.50000000 0.50000000 1.0
H H8 1 0.23574400 0.76808400 0.53558000 1.0
H H9 1 0.76425600 0.26808400 0.96442000 1.0
H H10 1 0.76425600 0.23191600 0.46442000 1.0
H H11 1 0.23574400 0.73191600 0.03558000 1.0
H H12 1 0.70029400 0.79707400 0.96849600 1.0
H H13 1 0.29970600 0.29707400 0.53150400 1.0
H H14 1 0.29970600 0.20292600 0.03150400 1.0
H H15 1 0.70029400 0.70292600 0.46849600 1.0
H H16 1 0.82832800 0.98348800 0.76488100 1.0
H H17 1 0.17167200 0.48348800 0.73511900 1.0
H H18 1 0.17167200 0.01651200 0.23511900 1.0
H H19 1 0.82832800 0.51651200 0.26488100 1.0
|
[
[
2.6204433358544788,
0.13606863984,
5.521345589267151
],
[
5.1541686496229415,
2.7535786398399997,
5.517229141803093
],
[
2.562631321130468,
5.098951360159999,
1.8377042314463448
],
[
0.0289060073620046,
2.48144136016,
1.8418206789104035
],
[
-6.494715046225975e-49,
1.0606674595071572e-32,
3.6804677445640204
],
[
2.5915373284924734,
2.61751,
-0.0009428342072725343
],
[
0,
0,
0
],
[
2.5915373284924734,
2.61751,
3.6795249103567476
],
[
1.5540723728517385,
1.2140848983199999,
3.4180002685861015
],
[
1.0374649556407358,
3.8315948983199997,
0.26152464177064644
],
[
3.629002284133208,
4.020935101679999,
3.941049552127394
],
[
4.145609701344212,
1.40342510168,
7.097525178942848
],
[
1.390110989152677,
1.06232166852,
0.23139317160937092
],
[
1.2014263393397961,
3.67983166852,
3.448131738747376
],
[
3.7929636678322693,
4.1726983314799995,
7.127656649104123
],
[
3.9816483176451505,
1.55518833148,
3.9109180819661193
],
[
4.854224119223223,
0.08644065023999997,
1.7289297628576477
],
[
2.920387866254196,
2.7039506502399995,
1.9487094790845545
],
[
0.32885053776172374,
5.148579349759999,
5.630120057855848
],
[
2.2626867907307493,
2.5310693497599996,
5.410340341628942
]
] |
[
[
5.183074656984947,
0,
-0.0018856684145456052
],
[
-3.205525243236188e-16,
5.23502,
3.205525243236188e-16
],
[
0,
0,
7.360935489128041
]
] |
[
11,
11,
11,
11,
3,
3,
13,
13,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.3221
| 2.8483
| 0
| 14
| 14
|
[
"Al",
"H",
"Li",
"Na"
] |
mvc-34
|
mvc-34
|
MnS2
|
# generated using pymatgen
data_MnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77572487
_cell_length_b 6.77572487
_cell_length_c 6.77572487
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnS2
_chemical_formula_sum 'Mn4 S8'
_cell_volume 219.96434534
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62500000 0.62500000 0.12500000 1
Mn Mn1 1 0.62500000 0.12500000 0.62500000 1
Mn Mn2 1 0.12500000 0.62500000 0.62500000 1
Mn Mn3 1 0.62500000 0.62500000 0.62500000 1
S S4 1 0.86923500 0.86923500 0.86923500 1
S S5 1 0.85770500 0.38076500 0.38076500 1
S S6 1 0.38076500 0.38076500 0.85770500 1
S S7 1 0.38076500 0.85770500 0.38076500 1
S S8 1 0.38076500 0.38076500 0.38076500 1
S S9 1 0.39229500 0.86923500 0.86923500 1
S S10 1 0.86923500 0.39229500 0.86923500 1
S S11 1 0.86923500 0.86923500 0.39229500 1
|
# generated using pymatgen
data_MnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58232201
_cell_length_b 9.58232201
_cell_length_c 9.58232201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnS2
_chemical_formula_sum 'Mn16 S32'
_cell_volume 879.85738304
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.12500000 0.87500000 0.87500000 1.0
Mn Mn1 1 0.37500000 0.37500000 0.12500000 1.0
Mn Mn2 1 0.37500000 0.62500000 0.87500000 1.0
Mn Mn3 1 0.12500000 0.12500000 0.12500000 1.0
Mn Mn4 1 0.12500000 0.37500000 0.37500000 1.0
Mn Mn5 1 0.37500000 0.87500000 0.62500000 1.0
Mn Mn6 1 0.37500000 0.12500000 0.37500000 1.0
Mn Mn7 1 0.12500000 0.62500000 0.62500000 1.0
Mn Mn8 1 0.62500000 0.87500000 0.37500000 1.0
Mn Mn9 1 0.87500000 0.37500000 0.62500000 1.0
Mn Mn10 1 0.87500000 0.62500000 0.37500000 1.0
Mn Mn11 1 0.62500000 0.12500000 0.62500000 1.0
Mn Mn12 1 0.62500000 0.37500000 0.87500000 1.0
Mn Mn13 1 0.87500000 0.87500000 0.12500000 1.0
Mn Mn14 1 0.87500000 0.12500000 0.87500000 1.0
Mn Mn15 1 0.62500000 0.62500000 0.12500000 1.0
S S16 1 0.36923500 0.36923500 0.36923500 1.0
S S17 1 0.11923500 0.88076500 0.11923500 1.0
S S18 1 0.38076500 0.61923500 0.11923500 1.0
S S19 1 0.11923500 0.11923500 0.88076500 1.0
S S20 1 0.38076500 0.38076500 0.88076500 1.0
S S21 1 0.13076500 0.36923500 0.13076500 1.0
S S22 1 0.13076500 0.13076500 0.36923500 1.0
S S23 1 0.36923500 0.13076500 0.13076500 1.0
S S24 1 0.36923500 0.86923500 0.86923500 1.0
S S25 1 0.11923500 0.38076500 0.61923500 1.0
S S26 1 0.38076500 0.11923500 0.61923500 1.0
S S27 1 0.11923500 0.61923500 0.38076500 1.0
S S28 1 0.38076500 0.88076500 0.38076500 1.0
S S29 1 0.13076500 0.86923500 0.63076500 1.0
S S30 1 0.13076500 0.63076500 0.86923500 1.0
S S31 1 0.36923500 0.63076500 0.63076500 1.0
S S32 1 0.86923500 0.36923500 0.86923500 1.0
S S33 1 0.61923500 0.88076500 0.61923500 1.0
S S34 1 0.88076500 0.61923500 0.61923500 1.0
S S35 1 0.61923500 0.11923500 0.38076500 1.0
S S36 1 0.88076500 0.38076500 0.38076500 1.0
S S37 1 0.63076500 0.36923500 0.63076500 1.0
S S38 1 0.63076500 0.13076500 0.86923500 1.0
S S39 1 0.86923500 0.13076500 0.63076500 1.0
S S40 1 0.86923500 0.86923500 0.36923500 1.0
S S41 1 0.61923500 0.38076500 0.11923500 1.0
S S42 1 0.88076500 0.11923500 0.11923500 1.0
S S43 1 0.61923500 0.61923500 0.88076500 1.0
S S44 1 0.88076500 0.88076500 0.88076500 1.0
S S45 1 0.63076500 0.86923500 0.13076500 1.0
S S46 1 0.63076500 0.63076500 0.36923500 1.0
S S47 1 0.86923500 0.63076500 0.13076500 1.0
|
[
[
3.911966577649341,
4.840811665954217,
6.775724870000001
],
[
2.9339749332370073,
2.0746335711232353,
5.0817936525
],
[
2.933974933237006,
2.0746335711232353,
8.4696560875
],
[
5.867949866474013,
2.0746335711232367,
6.775724870000002
],
[
3.8217566283687487,
0.7234385571411465,
3.387862435000002
],
[
4.844853247421381,
3.4258285851053243,
5.159917760251101
],
[
3.9119665776493417,
0.7872266240079491,
6.77572487
],
[
4.844853247421381,
3.4258285851053243,
8.391531979748901
],
[
2.046193238105264,
3.4258285851053243,
6.77572487
],
[
1.0230966190526334,
0.7234385571411458,
5.0036695447489
],
[
1.0230966190526334,
0.7234385571411458,
1.7720553252511007
],
[
1.9559832888246713,
3.362040518238522,
3.387862435000002
]
] |
[
[
5.867949866474013,
0,
3.387862435000001
],
[
1.9559832888246695,
5.532356189661961,
3.3878624350000006
],
[
0,
0,
6.7757248699999995
]
] |
[
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.877959
| 0
| 0.011561
| 227
| 227
|
[
"Mn",
"S"
] |
mp-643431
|
mp-643431
|
AgH4WS4N
|
# generated using pymatgen
data_AgH4WS4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48008980
_cell_length_b 6.48008980
_cell_length_c 6.48008980
_cell_angle_alpha 102.04312806
_cell_angle_beta 102.04312806
_cell_angle_gamma 125.64096596
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgH4WS4N
_chemical_formula_sum 'Ag1 H4 W1 S4 N1'
_cell_volume 196.72060022
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
H H1 1 0.70276600 0.61600000 0.11950800 1
H H2 1 0.49649200 0.58325800 0.88049200 1
H H3 1 0.41674200 0.29723400 0.91323500 1
H H4 1 0.38400000 0.50350800 0.08676500 1
W W5 1 0.25000000 0.75000000 0.50000000 1
S S6 1 0.92610400 0.74208100 0.57678900 1
S S7 1 0.16529200 0.34931500 0.42321100 1
S S8 1 0.65068500 0.07389600 0.81597700 1
S S9 1 0.25791900 0.83470800 0.18402300 1
N N10 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_AgH4WS4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15231400
_cell_length_b 8.15231400
_cell_length_c 5.91995000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgH4WS4N
_chemical_formula_sum 'Ag2 H8 W2 S8 N2'
_cell_volume 393.44120092
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.00000000 0.25000000 1.0
Ag Ag1 1 0.00000000 0.50000000 0.75000000 1.0
H H2 1 0.51637100 0.60313700 0.90037100 1.0
H H3 1 0.48362900 0.39686300 0.90037100 1.0
H H4 1 0.89686300 0.01637100 0.59962900 1.0
H H5 1 0.10313700 0.98362900 0.59962900 1.0
H H6 1 0.01637100 0.10313700 0.40037100 1.0
H H7 1 0.98362900 0.89686300 0.40037100 1.0
H H8 1 0.39686300 0.51637100 0.09962900 1.0
H H9 1 0.60313700 0.48362900 0.09962900 1.0
W W10 1 0.50000000 0.00000000 0.75000000 1.0
W W11 1 0.00000000 0.50000000 0.25000000 1.0
S S12 1 0.69638300 0.88040600 0.95430200 1.0
S S13 1 0.30361700 0.11959400 0.95430200 1.0
S S14 1 0.61959400 0.19638300 0.54569800 1.0
S S15 1 0.38040600 0.80361700 0.54569800 1.0
S S16 1 0.19638300 0.38040600 0.45430200 1.0
S S17 1 0.80361700 0.61959400 0.45430200 1.0
S S18 1 0.11959400 0.69638300 0.04569800 1.0
S S19 1 0.88040600 0.30361700 0.04569800 1.0
N N20 1 0.00000000 0.00000000 0.50000000 1.0
N N21 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
5.2662675058263,
2.8822782569110705,
5.944159280371137
],
[
2.929340235212733,
0.6889106198538568,
2.0664042792964117
],
[
6.019406954044451,
5.075645893968285,
9.008673514383052
],
[
4.4269113582928314,
5.264394767900364,
3.0475457375793624
],
[
2.423143969402841,
0.5001617459217783,
6.949899209584473
],
[
2.6331337526501275,
2.882278256911071,
4.592102090050512
],
[
2.3892344724138894,
3.324932787050959,
2.4193057539066003
],
[
5.991482571073117,
2.439623726771182,
8.364100854448136
],
[
3.5068470286278437,
4.703745530479048,
5.538334562138251
],
[
3.911238444838005,
1.060810983343092,
4.75078157035031
],
[
2.633133753176172,
2.0037603929318283e-16,
7.8321469903206244
]
] |
[
[
5.266267506352345,
0,
2.7041143806412498
],
[
2.6331337521240834,
5.764556513822141,
1.3520571897803997
],
[
0,
0,
6.4800898
]
] |
[
47,
1,
1,
1,
1,
74,
16,
16,
16,
16,
7
] |
[
1,
1,
1
] | -0.598949
| 1.8005
| 0.020234
| 82
| 82
|
[
"Ag",
"H",
"W",
"S",
"N"
] |
mp-1222004
|
mp-1222004
|
MgSc5Al4
|
# generated using pymatgen
data_MgSc5Al4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35442700
_cell_length_b 3.35442700
_cell_length_c 17.66164900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSc5Al4
_chemical_formula_sum 'Mg1 Sc5 Al4'
_cell_volume 198.73206245
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Sc Sc1 1 0.00000000 0.00000000 0.89132400 1
Sc Sc2 1 0.00000000 0.00000000 0.10867600 1
Sc Sc3 1 0.00000000 0.00000000 0.30410900 1
Sc Sc4 1 0.00000000 0.00000000 0.50000000 1
Sc Sc5 1 0.00000000 0.00000000 0.69589100 1
Al Al6 1 0.50000000 0.50000000 0.20380600 1
Al Al7 1 0.50000000 0.50000000 0.40153300 1
Al Al8 1 0.50000000 0.50000000 0.59846700 1
Al Al9 1 0.50000000 0.50000000 0.79619400 1
|
# generated using pymatgen
data_MgSc5Al4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35442700
_cell_length_b 3.35442700
_cell_length_c 17.66164900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSc5Al4
_chemical_formula_sum 'Mg1 Sc5 Al4'
_cell_volume 198.73206245
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.89132400 1.0
Sc Sc2 1 0.00000000 0.00000000 0.10867600 1.0
Sc Sc3 1 0.00000000 0.00000000 0.30410900 1.0
Sc Sc4 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc5 1 0.00000000 0.00000000 0.69589100 1.0
Al Al6 1 0.50000000 0.50000000 0.20380600 1.0
Al Al7 1 0.50000000 0.50000000 0.40153300 1.0
Al Al8 1 0.50000000 0.50000000 0.59846700 1.0
Al Al9 1 0.50000000 0.50000000 0.79619400 1.0
|
[
[
1.6772135,
1.6772135,
2.0539941442617292e-16
],
[
0,
0,
15.742251633276
],
[
0,
0,
1.919397366724
],
[
0,
0,
5.371066415741001
],
[
0,
0,
8.8308245
],
[
0,
0,
12.290582584259
],
[
1.6772135,
1.6772135,
3.599550036094
],
[
1.6772135,
1.6772135,
7.091734907917
],
[
1.6772135,
1.6772135,
10.569914092083
],
[
1.6772135,
1.6772135,
14.062098963906
]
] |
[
[
3.354427,
0,
2.0539941442617292e-16
],
[
-2.0539941442617292e-16,
3.354427,
2.0539941442617292e-16
],
[
0,
0,
17.661649
]
] |
[
12,
21,
21,
21,
21,
21,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.36887
| 0
| 0.012943
| 123
| 123
|
[
"Al",
"Mg",
"Sc"
] |
mp-865088
|
mp-865088
|
MnGaIr2
|
# generated using pymatgen
data_MnGaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30731409
_cell_length_b 4.30731409
_cell_length_c 4.30731409
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGaIr2
_chemical_formula_sum 'Mn1 Ga1 Ir2'
_cell_volume 56.50730912
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.75000000 0.75000000 0.75000000 1
Ir Ir3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_MnGaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09146200
_cell_length_b 6.09146200
_cell_length_c 6.09146200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGaIr2
_chemical_formula_sum 'Mn4 Ga4 Ir8'
_cell_volume 226.02923685
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.4868289493457674,
1.7584536137334104,
4.30731409
],
[
0,
0,
0
],
[
1.243414474672884,
0.8792268068667045,
2.1536570450000005
],
[
3.730243424018652,
2.6376804206001148,
6.460971135
]
] |
[
[
3.7302434240186533,
0,
2.153657045
],
[
1.2434144746728832,
3.51690722746682,
2.1536570450000005
],
[
0,
0,
4.30731409
]
] |
[
25,
31,
77,
77
] |
[
1,
1,
1
] | -0.35509
| 0
| 0
| 225
| 225
|
[
"Ga",
"Ir",
"Mn"
] |
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