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-30819 | mp-30819 | LiAl2Pt | # generated using pymatgen
data_LiAl2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30651647
_cell_length_b 4.30651647
_cell_length_c 4.30651647
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAl2Pt
_chemical_formula_sum 'Li1 Al2 Pt1'
_cell_volume 56.47592333
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.25000000 0.25000000 0.25000000 1
Al Al2 1 0.75000000 0.75000000 0.75000000 1
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LiAl2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09033400
_cell_length_b 6.09033400
_cell_length_c 6.09033400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAl2Pt
_chemical_formula_sum 'Li4 Al8 Pt4'
_cell_volume 225.90369314
_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
Al Al4 1 0.75000000 0.25000000 0.75000000 1.0
Al Al5 1 0.75000000 0.25000000 0.25000000 1.0
Al Al6 1 0.75000000 0.75000000 0.25000000 1.0
Al Al7 1 0.75000000 0.75000000 0.75000000 1.0
Al Al8 1 0.25000000 0.25000000 0.25000000 1.0
Al Al9 1 0.25000000 0.25000000 0.75000000 1.0
Al Al10 1 0.25000000 0.75000000 0.75000000 1.0
Al Al11 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt12 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
3.7295526648360853,
2.6371919800979557,
6.459774704999999
],
[
1.2431842216120284,
0.8790639933659852,
2.153258235
],
[
2.4863684432240563,
1.7581279867319712,
4.30651647
]
] | [
[
3.7295526648360857,
0,
2.1532582349999996
],
[
1.243184221612028,
3.5162559734639407,
2.1532582349999996
],
[
0,
0,
4.30651647
]
] | [
3,
13,
13,
78
] | [
1,
1,
1
] | -0.827009 | 0 | 0 | 225 | 225 | [
"Li",
"Al",
"Pt"
] |
mp-30670 | mp-30670 | Th3Ga2 | # generated using pymatgen
data_Th3Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01703600
_cell_length_b 8.01703600
_cell_length_c 4.21828900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3Ga2
_chemical_formula_sum 'Th6 Ga4'
_cell_volume 271.12152460
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Th Th1 1 0.50000000 0.50000000 0.00000000 1
Th Th2 1 0.67591300 0.17591300 0.50000000 1
Th Th3 1 0.17591300 0.32408700 0.50000000 1
Th Th4 1 0.82408700 0.67591300 0.50000000 1
Th Th5 1 0.32408700 0.82408700 0.50000000 1
Ga Ga6 1 0.88145200 0.38145200 0.00000000 1
Ga Ga7 1 0.38145200 0.11854800 0.00000000 1
Ga Ga8 1 0.61854800 0.88145200 0.00000000 1
Ga Ga9 1 0.11854800 0.61854800 0.00000000 1
| # generated using pymatgen
data_Th3Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01703600
_cell_length_b 8.01703600
_cell_length_c 4.21828900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3Ga2
_chemical_formula_sum 'Th6 Ga4'
_cell_volume 271.12152460
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.00000000 1.0
Th Th2 1 0.17591300 0.67591300 0.50000000 1.0
Th Th3 1 0.32408700 0.17591300 0.50000000 1.0
Th Th4 1 0.67591300 0.82408700 0.50000000 1.0
Th Th5 1 0.82408700 0.32408700 0.50000000 1.0
Ga Ga6 1 0.38145200 0.88145200 0.00000000 1.0
Ga Ga7 1 0.11854800 0.38145200 0.00000000 1.0
Ga Ga8 1 0.88145200 0.61854800 0.00000000 1.0
Ga Ga9 1 0.61854800 0.11854800 0.00000000 1.0
| [
[
0,
0,
0
],
[
4.218289,
4.008518,
4.0085180000000005
],
[
2.1091444999999998,
5.418818853867999,
1.4103008538680004
],
[
2.1091445,
1.410300853868,
2.5982171461320003
],
[
2.1091444999999998,
6.606735146131999,
5.418818853868
],
[
... | [
[
4.218289,
0,
2.582957060864245e-16
],
[
-4.909018738024549e-16,
8.017036,
4.909018738024549e-16
],
[
0,
0,
8.017036
]
] | [
90,
90,
90,
90,
90,
90,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.4099 | 0 | 0.021175 | 127 | 127 | [
"Th",
"Ga"
] |
mp-1028576 | mp-1028576 | Te8MoW3 | # generated using pymatgen
data_Te8MoW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55496612
_cell_length_b 3.55496612
_cell_length_c 40.12675700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000217
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te8MoW3
_chemical_formula_sum 'Te8 Mo1 W3'
_cell_volume 439.17298314
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333300 0.66666700 0.32699900 1
Te Te1 1 0.33333300 0.66666700 0.70278400 1
Te Te2 1 0.66666700 0.33333300 0.04866600 1
Te Te3 1 0.66666700 0.33333300 0.42439900 1
Te Te4 1 0.66666700 0.33333300 0.13920600 1
Te Te5 1 0.66666700 0.33333300 0.51492900 1
Te Te6 1 0.33333300 0.66666700 0.23660700 1
Te Te7 1 0.33333300 0.66666700 0.61225800 1
Mo Mo8 1 0.66666700 0.33333300 0.28179000 1
W W9 1 0.33333300 0.66666700 0.09392100 1
W W10 1 0.33333300 0.66666700 0.46965000 1
W W11 1 0.66666700 0.33333300 0.65753700 1
| # generated using pymatgen
data_Te8MoW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55496612
_cell_length_b 3.55496612
_cell_length_c 40.12675700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te8MoW3
_chemical_formula_sum 'Te8 Mo1 W3'
_cell_volume 439.17299362
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333333 0.66666667 0.32699900 1.0
Te Te1 1 0.33333333 0.66666667 0.70278400 1.0
Te Te2 1 0.66666667 0.33333333 0.04866600 1.0
Te Te3 1 0.66666667 0.33333333 0.42439900 1.0
Te Te4 1 0.66666667 0.33333333 0.13920600 1.0
Te Te5 1 0.66666667 0.33333333 0.51492900 1.0
Te Te6 1 0.33333333 0.66666667 0.23660700 1.0
Te Te7 1 0.33333333 0.66666667 0.61225800 1.0
Mo Mo8 1 0.66666667 0.33333333 0.28179000 1.0
W W9 1 0.33333333 0.66666667 0.09392100 1.0
W W10 1 0.33333333 0.66666667 0.46965000 1.0
W W11 1 0.66666667 0.33333333 0.65753700 1.0
| [
[
1.7774830016993757,
1.0262303343909598,
27.005347587756997
],
[
1.7774830016993757,
1.0262303343909598,
11.926314208511997
],
[
1.646956632558868e-17,
2.05246066878192,
38.173948243838
],
[
1.646956632558868e-17,
2.05246066878192,
23.097001455957
],
... | [
[
3.554966003398751,
0,
1.00703990860359e-15
],
[
-1.7774830016993755,
3.07869100317288,
2.1767889399676427e-16
],
[
0,
0,
40.126757
]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
42,
74,
74,
74
] | [
1,
1,
1
] | -0.410594 | 1.7191 | 0.018987 | 156 | 156 | [
"Mo",
"Te",
"W"
] |
mp-1069044 | mp-1069044 | TbCoSi3 | # generated using pymatgen
data_TbCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56452680
_cell_length_b 5.56452680
_cell_length_c 5.56452680
_cell_angle_alpha 137.29742845
_cell_angle_beta 137.29742845
_cell_angle_gamma 61.98074163
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCoSi3
_chemical_formula_sum 'Tb1 Co1 Si3'
_cell_volume 78.31768357
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00283400 0.00283400 0.00000000 1
Co Co1 1 0.66077700 0.66077700 0.00000000 1
Si Si2 1 0.42904100 0.42904100 0.00000000 1
Si Si3 1 0.26117400 0.76117400 0.50000000 1
Si Si4 1 0.76117400 0.26117400 0.50000000 1
| # generated using pymatgen
data_TbCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05192200
_cell_length_b 4.05192200
_cell_length_c 9.54042401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCoSi3
_chemical_formula_sum 'Tb2 Co2 Si6'
_cell_volume 156.63536737
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00283400 1.0
Tb Tb1 1 0.50000000 0.50000000 0.50283400 1.0
Co Co2 1 0.50000000 0.50000000 0.16077700 1.0
Co Co3 1 0.00000000 0.00000000 0.66077700 1.0
Si Si4 1 0.00000000 0.00000000 0.42904100 1.0
Si Si5 1 0.00000000 0.50000000 0.26117400 1.0
Si Si6 1 0.50000000 0.00000000 0.26117400 1.0
Si Si7 1 0.50000000 0.50000000 0.92904100 1.0
Si Si8 1 0.50000000 0.00000000 0.76117400 1.0
Si Si9 1 0.00000000 0.50000000 0.76117400 1.0
| [
[
0.009060654388340581,
0.01056939484716061,
0.023178053705772545
],
[
2.1125871647016665,
2.4643659205794797,
-0.1603190394004016
],
[
1.3716980308496936,
1.6001071752366391,
3.50893978122031
],
[
0.5466584008758453,
2.8387962432578093,
1.3984064749214256... | [
[
3.7738211964069217,
0,
-1.4752442129072754
],
[
-0.576695441876018,
3.7294971232041676,
-1.4752442121553424
],
[
0,
0,
5.5645268
]
] | [
65,
27,
14,
14,
14
] | [
1,
1,
1
] | -0.629118 | 0 | 0 | 107 | 107 | [
"Co",
"Si",
"Tb"
] |
mp-30786 | mp-30786 | TmMn2 | # generated using pymatgen
data_TmMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29972123
_cell_length_b 5.29972123
_cell_length_c 8.01122600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999043
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMn2
_chemical_formula_sum 'Tm4 Mn8'
_cell_volume 194.86583804
_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 0.33333300 0.66666700 0.06002700 1
Tm Tm1 1 0.66666700 0.33333300 0.56002700 1
Tm Tm2 1 0.66666700 0.33333300 0.93997300 1
Tm Tm3 1 0.33333300 0.66666700 0.43997300 1
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1
Mn Mn6 1 0.83173300 0.66346600 0.25000000 1
Mn Mn7 1 0.16826700 0.83173300 0.75000000 1
Mn Mn8 1 0.66346600 0.83173300 0.75000000 1
Mn Mn9 1 0.33653400 0.16826700 0.25000000 1
Mn Mn10 1 0.83173300 0.16826700 0.25000000 1
Mn Mn11 1 0.16826700 0.33653400 0.75000000 1
| # generated using pymatgen
data_TmMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29972123
_cell_length_b 5.29972123
_cell_length_c 8.01122600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMn2
_chemical_formula_sum 'Tm4 Mn8'
_cell_volume 194.86581899
_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 0.33333333 0.66666667 0.06002700 1.0
Tm Tm1 1 0.66666667 0.33333333 0.56002700 1.0
Tm Tm2 1 0.66666667 0.33333333 0.93997300 1.0
Tm Tm3 1 0.33333333 0.66666667 0.43997300 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.83173300 0.66346600 0.25000000 1.0
Mn Mn7 1 0.16826700 0.83173300 0.75000000 1.0
Mn Mn8 1 0.66346600 0.83173300 0.75000000 1.0
Mn Mn9 1 0.33653400 0.16826700 0.25000000 1.0
Mn Mn10 1 0.83173300 0.16826700 0.25000000 1.0
Mn Mn11 1 0.16826700 0.33653400 0.75000000 1.0
| [
[
2.6498609983036507,
1.529897665618408,
7.530336136898002
],
[
-7.882480592916114e-16,
3.059795331236816,
3.5247231368980008
],
[
-7.882480592916114e-16,
3.059795331236816,
0.48088986310200116
],
[
2.6498609983036507,
1.529897665618408,
4.486502863102002
... | [
[
5.299721996607303,
0,
1.5012890559249646e-15
],
[
-2.649860998303653,
4.589692996855224,
3.245143320346387e-16
],
[
0,
0,
8.011226
]
] | [
69,
69,
69,
69,
25,
25,
25,
25,
25,
25,
25,
25
] | [
1,
1,
1
] | 0.014737 | 0 | 0.032929 | 194 | 194 | [
"Mn",
"Tm"
] |
mp-10881 | mp-10881 | Ce3AlN | # generated using pymatgen
data_Ce3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86802700
_cell_length_b 4.86802700
_cell_length_c 4.86802700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3AlN
_chemical_formula_sum 'Ce3 Al1 N1'
_cell_volume 115.36097953
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ce Ce1 1 0.50000000 0.00000000 0.50000000 1
Ce Ce2 1 0.50000000 0.50000000 0.00000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Ce3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86802700
_cell_length_b 4.86802700
_cell_length_c 4.86802700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3AlN
_chemical_formula_sum 'Ce3 Al1 N1'
_cell_volume 115.36097953
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ce Ce1 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.00000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
-1.490403420928223e-16,
2.4340135,
2.4340135
],
[
2.4340135,
0,
2.4340135
],
[
2.4340135,
2.4340135,
2.980806841856446e-16
],
[
0,
0,
0
],
[
2.4340135,
2.4340135,
2.4340135000000003
]
] | [
[
4.868027,
0,
2.980806841856446e-16
],
[
-2.980806841856446e-16,
4.868027,
2.980806841856446e-16
],
[
0,
0,
4.868027
]
] | [
58,
58,
58,
13,
7
] | [
1,
1,
1
] | -0.828505 | 0 | 0 | 221 | 221 | [
"Al",
"Ce",
"N"
] |
mp-997089 | mp-997089 | NaAuO2 | # generated using pymatgen
data_NaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73683140
_cell_length_b 3.73683140
_cell_length_c 6.25029990
_cell_angle_alpha 63.49461303
_cell_angle_beta 63.49461303
_cell_angle_gamma 48.47117451
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAuO2
_chemical_formula_sum 'Na1 Au1 O2'
_cell_volume 56.97863809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Au Au1 1 0.50000000 0.50000000 0.00000000 1
O O2 1 0.90846000 0.90846000 0.24766000 1
O O3 1 0.09154000 0.09154000 0.75234000 1
| # generated using pymatgen
data_NaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81497400
_cell_length_b 3.06786000
_cell_length_c 6.25029990
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.30223807
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAuO2
_chemical_formula_sum 'Na2 Au2 O4'
_cell_volume 113.95727631
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Au Au2 1 0.00000000 0.50000000 0.00000000 1.0
Au Au3 1 0.50000000 0.00000000 0.00000000 1.0
O O4 1 0.40846000 0.50000000 0.75234000 1.0
O O5 1 0.59154000 0.50000000 0.24766000 1.0
O O6 1 0.90846000 0.00000000 0.75234000 1.0
O O7 1 0.09154000 0.00000000 0.24766000 1.0
| [
[
2.185794749779556,
1.7002718681532278,
3.563308716961882
],
[
1.4767922830254117,
3.775361952292284e-16,
6.087779609344735
],
[
4.009643609776854,
3.180936621815785,
2.742340610184431
],
[
0.36194588978225756,
0.2196071144906708,
4.3842768237393335
]
] | [
[
2.953584566050823,
0,
0.8295198607421378
],
[
1.4180049335082887,
3.4005437363064557,
0.6240778942079608
],
[
0,
0,
5.673019678973666
]
] | [
11,
79,
8,
8
] | [
1,
1,
1
] | -1.112465 | 1.3036 | 0 | 12 | 12 | [
"Au",
"Na",
"O"
] |
mp-13430 | mp-13430 | Nd2AlCo2 | # generated using pymatgen
data_Nd2AlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61126123
_cell_length_b 5.61126123
_cell_length_c 5.61126123
_cell_angle_alpha 138.01028484
_cell_angle_beta 119.98433251
_cell_angle_gamma 75.93466997
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2AlCo2
_chemical_formula_sum 'Nd2 Al1 Co2'
_cell_volume 99.83144733
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30084900 0.80084900 0.50000000 1
Nd Nd1 1 0.69915100 0.19915100 0.50000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.27024200 0.50000000 0.77024200 1
Co Co4 1 0.72975800 0.50000000 0.22975800 1
| # generated using pymatgen
data_Nd2AlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02085200
_cell_length_b 5.61259000
_cell_length_c 8.84740600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2AlCo2
_chemical_formula_sum 'Nd4 Al2 Co4'
_cell_volume 199.66289495
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.19915100 1.0
Nd Nd1 1 0.00000000 0.50000000 0.80084900 1.0
Nd Nd2 1 0.50000000 0.00000000 0.69915100 1.0
Nd Nd3 1 0.50000000 0.00000000 0.30084900 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.50000000 0.50000000 0.50000000 1.0
Co Co6 1 0.50000000 0.27024200 0.00000000 1.0
Co Co7 1 0.50000000 0.72975800 0.00000000 1.0
Co Co8 1 0.00000000 0.77024200 0.50000000 1.0
Co Co9 1 0.00000000 0.22975800 0.50000000 1.0
| [
[
3.7594482052240736,
3.313546559574109,
7.037458360555415
],
[
1.0716716078993789,
1.425839581007981,
2.8187121259164263
],
[
0,
0,
0
],
[
2.1680641814076838,
1.2807811894031853,
5.573006654480544
],
[
2.6630556317157694,
3.4586049511789048,
... | [
[
3.7539180392829654,
0,
1.4406075711237285
],
[
1.077201773840487,
4.7393861405820905,
2.8043016849466147
],
[
0,
0,
5.611261230401499
]
] | [
60,
60,
13,
27,
27
] | [
1,
1,
1
] | -0.254309 | 0 | 0.030175 | 71 | 71 | [
"Al",
"Co",
"Nd"
] |
mp-541656 | mp-541656 | AuCl2 | # generated using pymatgen
data_AuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15052900
_cell_length_b 7.30425392
_cell_length_c 7.35052796
_cell_angle_alpha 88.17717496
_cell_angle_beta 69.74027153
_cell_angle_gamma 86.62600028
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuCl2
_chemical_formula_sum 'Au4 Cl8'
_cell_volume 359.51000948
_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
Au Au0 1 0.72724500 0.51711900 0.46191000 1
Au Au1 1 0.27275500 0.48288100 0.53809000 1
Au Au2 1 0.62239200 0.24745000 0.09283100 1
Au Au3 1 0.37760800 0.75255000 0.90716900 1
Cl Cl4 1 0.82222700 0.24440800 0.29324300 1
Cl Cl5 1 0.17777300 0.75559200 0.70675700 1
Cl Cl6 1 0.33203400 0.20849500 0.37404500 1
Cl Cl7 1 0.66796600 0.79150500 0.62595500 1
Cl Cl8 1 0.42771400 0.24994000 0.89963200 1
Cl Cl9 1 0.57228600 0.75006000 0.10036800 1
Cl Cl10 1 0.90358700 0.28195900 0.82176600 1
Cl Cl11 1 0.09641300 0.71804100 0.17823400 1
| # generated using pymatgen
data_AuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15052900
_cell_length_b 7.30425392
_cell_length_c 7.35052796
_cell_angle_alpha 88.17717496
_cell_angle_beta 69.74027153
_cell_angle_gamma 86.62600028
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuCl2
_chemical_formula_sum 'Au4 Cl8'
_cell_volume 359.51000979
_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
Au Au0 1 0.72724500 0.51711900 0.46191000 1.0
Au Au1 1 0.27275500 0.48288100 0.53809000 1.0
Au Au2 1 0.62239200 0.24745000 0.09283100 1.0
Au Au3 1 0.37760800 0.75255000 0.90716900 1.0
Cl Cl4 1 0.82222700 0.24440800 0.29324300 1.0
Cl Cl5 1 0.17777300 0.75559200 0.70675700 1.0
Cl Cl6 1 0.33203400 0.20849500 0.37404500 1.0
Cl Cl7 1 0.66796600 0.79150500 0.62595500 1.0
Cl Cl8 1 0.42771400 0.24994000 0.89963200 1.0
Cl Cl9 1 0.57228600 0.75006000 0.10036800 1.0
Cl Cl10 1 0.90358700 0.28195900 0.82176600 1.0
Cl Cl11 1 0.09641300 0.71804100 0.17823400 1.0
| [
[
5.071075378231518,
3.7703404641591276,
5.316131659593749
],
[
2.009538378605183,
3.5207094956356735,
4.7427959086062135
],
[
4.267262813850057,
1.8041703125512236,
2.280928891876374
],
[
2.813350942986642,
5.486879647243578,
7.777998676323588
],
[
... | [
[
6.708144032199157,
0,
2.476059091199528
],
[
0.37246972463754274,
7.291049959794801,
0.23234051700043437
],
[
0,
0,
7.35052796
]
] | [
79,
79,
79,
79,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.659914 | 0.9647 | 0 | 2 | 2 | [
"Au",
"Cl"
] |
mp-4182 | mp-4182 | CrAgS2 | # generated using pymatgen
data_CrAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53702426
_cell_length_b 3.53702545
_cell_length_c 13.79675062
_cell_angle_alpha 82.46515659
_cell_angle_beta 97.53470159
_cell_angle_gamma 119.89701916
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAgS2
_chemical_formula_sum 'Cr2 Ag2 S4'
_cell_volume 147.90805673
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49940800 0.50058700 0.49947200 1
Cr Cr1 1 0.99940600 0.00060500 0.99946900 1
Ag Ag2 1 0.07626100 0.92373600 0.23022200 1
Ag Ag3 1 0.57626200 0.42373600 0.73022800 1
S S4 1 0.13506700 0.86493400 0.40884500 1
S S5 1 0.63506300 0.36494000 0.90884500 1
S S6 1 0.36666500 0.63333300 0.09785900 1
S S7 1 0.86666800 0.13332900 0.59786000 1
| # generated using pymatgen
data_CrAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53977722
_cell_length_b 3.53977722
_cell_length_c 20.45640487
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAgS2
_chemical_formula_sum 'Cr3 Ag3 S6'
_cell_volume 221.97895552
_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
Cr Cr0 1 0.66666667 0.33333333 0.33339983 1.0
Cr Cr1 1 0.33333333 0.66666667 0.66673317 1.0
Cr Cr2 1 0.00000000 0.00000000 0.00006650 1.0
Ag Ag3 1 0.00000000 0.00000000 0.15390283 1.0
Ag Ag4 1 0.66666667 0.33333333 0.48723617 1.0
Ag Ag5 1 0.33333333 0.66666667 0.82056950 1.0
S S6 1 0.00000000 0.00000000 0.27298283 1.0
S S7 1 0.66666667 0.33333333 0.06565917 1.0
S S8 1 0.66666667 0.33333333 0.60631617 1.0
S S9 1 0.33333333 0.66666667 0.39899250 1.0
S S10 1 0.33333333 0.66666667 0.93964950 1.0
S S11 1 0.00000000 0.00000000 0.73232583 1.0
| [
[
2.618620286336932,
1.5304777587172254,
6.4512430254293065
],
[
3.507819322196378,
0.001816057365434998,
-0.43595667714510317
],
[
1.325996486724212,
2.82418015941064,
10.22642890317011
],
[
2.2152324403339376,
1.2955092860519535,
3.3391011694191683
],
... | [
[
3.5091354334315876,
0,
-0.44330299320284733
],
[
-1.778510459823733,
3.057335632046108,
-0.01183186998518566
],
[
0,
0,
13.78632724485979
]
] | [
24,
24,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.727447 | 0.7568 | 0.00357 | 160 | 160 | [
"Cr",
"Ag",
"S"
] |
mp-1214781 | mp-1214781 | Ba4Nd(RuO4)3 | # generated using pymatgen
data_Ba4Nd(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99302937
_cell_length_b 5.99302937
_cell_length_c 10.64501129
_cell_angle_alpha 72.59212353
_cell_angle_beta 72.59212353
_cell_angle_gamma 59.97569973
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Nd(RuO4)3
_chemical_formula_sum 'Ba4 Nd1 Ru3 O12'
_cell_volume 310.65252230
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86956100 0.86956100 0.39215900 1
Ba Ba1 1 0.13043900 0.13043900 0.60784100 1
Ba Ba2 1 0.27963600 0.27963600 0.15312400 1
Ba Ba3 1 0.72036400 0.72036400 0.84687600 1
Nd Nd4 1 0.00000000 0.00000000 0.00000000 1
Ru Ru5 1 0.50000000 0.50000000 0.50000000 1
Ru Ru6 1 0.57966900 0.57966900 0.24451700 1
Ru Ru7 1 0.42033100 0.42033100 0.75548300 1
O O8 1 0.76932400 0.76932400 0.12539000 1
O O9 1 0.23067600 0.23067600 0.87461000 1
O O10 1 0.29778300 0.76535900 0.14232800 1
O O11 1 0.70221700 0.23464100 0.85767200 1
O O12 1 0.23464100 0.70221700 0.85767200 1
O O13 1 0.76535900 0.29778300 0.14232800 1
O O14 1 0.61779600 0.61779600 0.61749000 1
O O15 1 0.38220400 0.38220400 0.38251000 1
O O16 1 0.14994700 0.61338100 0.62845200 1
O O17 1 0.85005300 0.38661900 0.37154800 1
O O18 1 0.38661900 0.85005300 0.37154800 1
O O19 1 0.61338100 0.14994700 0.62845200 1
| # generated using pymatgen
data_Ba4Nd(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.38150201
_cell_length_b 5.99082800
_cell_length_c 10.64501129
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.20693265
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Nd(RuO4)3
_chemical_formula_sum 'Ba8 Nd2 Ru6 O24'
_cell_volume 621.30504546
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63043900 0.50000000 0.39215900 1.0
Ba Ba1 1 0.36956100 0.50000000 0.60784100 1.0
Ba Ba2 1 0.22036400 0.50000000 0.15312400 1.0
Ba Ba3 1 0.77963600 0.50000000 0.84687600 1.0
Ba Ba4 1 0.13043900 0.00000000 0.39215900 1.0
Ba Ba5 1 0.86956100 0.00000000 0.60784100 1.0
Ba Ba6 1 0.72036400 0.00000000 0.15312400 1.0
Ba Ba7 1 0.27963600 0.00000000 0.84687600 1.0
Nd Nd8 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd9 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru10 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru11 1 0.42033100 0.00000000 0.24451700 1.0
Ru Ru12 1 0.57966900 0.00000000 0.75548300 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.92033100 0.50000000 0.24451700 1.0
Ru Ru15 1 0.07966900 0.50000000 0.75548300 1.0
O O16 1 0.23067600 0.00000000 0.12539000 1.0
O O17 1 0.76932400 0.00000000 0.87461000 1.0
O O18 1 0.46842900 0.23378800 0.14232800 1.0
O O19 1 0.53157100 0.76621200 0.85767200 1.0
O O20 1 0.53157100 0.23378800 0.85767200 1.0
O O21 1 0.46842900 0.76621200 0.14232800 1.0
O O22 1 0.38220400 0.00000000 0.61749000 1.0
O O23 1 0.61779600 0.00000000 0.38251000 1.0
O O24 1 0.61833600 0.23171700 0.62845200 1.0
O O25 1 0.38166400 0.76828300 0.37154800 1.0
O O26 1 0.38166400 0.23171700 0.37154800 1.0
O O27 1 0.61833600 0.76828300 0.62845200 1.0
O O28 1 0.73067600 0.50000000 0.12539000 1.0
O O29 1 0.26932400 0.50000000 0.87461000 1.0
O O30 1 0.96842900 0.73378800 0.14232800 1.0
O O31 1 0.03157100 0.26621200 0.85767200 1.0
O O32 1 0.03157100 0.73378800 0.85767200 1.0
O O33 1 0.96842900 0.26621200 0.14232800 1.0
O O34 1 0.88220400 0.50000000 0.61749000 1.0
O O35 1 0.11779600 0.50000000 0.38251000 1.0
O O36 1 0.11833600 0.73171700 0.62845200 1.0
O O37 1 0.88166400 0.26828300 0.37154800 1.0
O O38 1 0.88166400 0.73171700 0.37154800 1.0
O O39 1 0.11833600 0.26828300 0.62845200 1.0
| [
[
7.2973405658373505,
4.458403640049273,
7.000849012496811
],
[
1.0972085813588697,
0.6737549060965726,
6.837528230321203
],
[
2.368539829003756,
1.47602932650573,
2.5491820693225398
],
[
6.026009318192464,
3.656129219640116,
11.289195173495475
],
[
... | [
[
5.7437354325383465,
0,
1.7027987152722284
],
[
2.650813714657873,
5.132158546145845,
1.5970398670936465
],
[
0,
0,
10.538538660452138
]
] | [
56,
56,
56,
56,
60,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.473976 | 0 | 0.003524 | 12 | 12 | [
"Ba",
"Nd",
"O",
"Ru"
] |
mp-1215275 | mp-1215275 | ZrCoNi | # generated using pymatgen
data_ZrCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90165854
_cell_length_b 4.90165854
_cell_length_c 4.90165854
_cell_angle_alpha 120.56138087
_cell_angle_beta 119.53041714
_cell_angle_gamma 89.92284102
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCoNi
_chemical_formula_sum 'Zr2 Co2 Ni2'
_cell_volume 83.20861990
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.12284900 0.87284900 0.25000000 1
Zr Zr1 1 0.87715100 0.12715100 0.75000000 1
Co Co2 1 0.00000000 0.50000000 0.50000000 1
Co Co3 1 0.50000000 0.50000000 0.00000000 1
Ni Ni4 1 0.50000000 0.00000000 0.00000000 1
Ni Ni5 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_ZrCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86000800
_cell_length_b 4.93640800
_cell_length_c 6.93665800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCoNi
_chemical_formula_sum 'Zr4 Co4 Ni4'
_cell_volume 166.41723943
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.75000000 0.37284900 1.0
Zr Zr1 1 0.50000000 0.25000000 0.62715100 1.0
Zr Zr2 1 0.00000000 0.25000000 0.87284900 1.0
Zr Zr3 1 0.00000000 0.75000000 0.12715100 1.0
Co Co4 1 0.50000000 0.00000000 0.00000000 1.0
Co Co5 1 0.00000000 0.00000000 0.50000000 1.0
Co Co6 1 0.00000000 0.50000000 0.50000000 1.0
Co Co7 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni9 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni10 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.75000000 1.0
| [
[
4.2192232881978935,
1.5168808864627221,
7.313678850958616
],
[
1.4204508813805343,
2.5050649295704366,
2.41329201066332
],
[
2.110372177684013,
2.027495183984219e-16,
1.204677841669961
],
[
2.819837084789214,
2.010972908016579,
4.863485430810968
],
[... | [
[
4.220744355368026,
0,
2.4093556833399217
],
[
1.4189298142104014,
4.021945816033158,
2.4159566382683964
],
[
0,
0,
4.901658540013617
]
] | [
40,
40,
27,
27,
28,
28
] | [
1,
1,
1
] | -0.357946 | 0 | 0.026658 | 74 | 74 | [
"Co",
"Ni",
"Zr"
] |
mp-14791 | mp-14791 | Ge2Te5As2 | # generated using pymatgen
data_Ge2Te5As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16426451
_cell_length_b 4.16426451
_cell_length_c 16.96500200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000809
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2Te5As2
_chemical_formula_sum 'Ge2 Te5 As2'
_cell_volume 254.77753218
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.33333300 0.66666700 0.10541000 1
Ge Ge1 1 0.66666700 0.33333300 0.89459000 1
Te Te2 1 0.66666700 0.33333300 0.20829400 1
Te Te3 1 0.33333300 0.66666700 0.40885300 1
Te Te4 1 0.66666700 0.33333300 0.59114700 1
Te Te5 1 0.00000000 0.00000000 0.00000000 1
Te Te6 1 0.33333300 0.66666700 0.79170600 1
As As7 1 0.00000000 0.00000000 0.31785300 1
As As8 1 0.00000000 0.00000000 0.68214700 1
| # generated using pymatgen
data_Ge2Te5As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16426451
_cell_length_b 4.16426451
_cell_length_c 16.96500200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2Te5As2
_chemical_formula_sum 'Ge2 Te5 As2'
_cell_volume 254.77755305
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.33333333 0.66666667 0.10541000 1.0
Ge Ge1 1 0.66666667 0.33333333 0.89459000 1.0
Te Te2 1 0.66666667 0.33333333 0.20829400 1.0
Te Te3 1 0.33333333 0.66666667 0.40885300 1.0
Te Te4 1 0.66666667 0.33333333 0.59114700 1.0
Te Te5 1 0.00000000 0.00000000 0.00000000 1.0
Te Te6 1 0.33333333 0.66666667 0.79170600 1.0
As As7 1 0.00000000 0.00000000 0.31785300 1.0
As As8 1 0.00000000 0.00000000 0.68214700 1.0
| [
[
2.082132000396223,
1.2021196669111678,
15.17672113918
],
[
-1.541087258099149e-16,
2.404239333822336,
1.7882808608200023
],
[
-1.541087258099149e-16,
2.404239333822336,
13.431293873411999
],
[
2.082132000396223,
1.2021196669111678,
10.028810037293999
]... | [
[
4.164264000792446,
0,
1.17963998382824e-15
],
[
-2.082132000396224,
3.606359000733504,
2.5498766014872104e-16
],
[
0,
0,
16.965002
]
] | [
32,
32,
52,
52,
52,
52,
52,
33,
33
] | [
1,
1,
1
] | -0.270078 | 0.5946 | 0 | 164 | 164 | [
"Ge",
"Te",
"As"
] |
mp-1222507 | mp-1222507 | Li3Co2NiO6 | # generated using pymatgen
data_Li3Co2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91235935
_cell_length_b 2.91235935
_cell_length_c 14.42929100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998534
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co2NiO6
_chemical_formula_sum 'Li3 Co2 Ni1 O6'
_cell_volume 105.99017534
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333300 0.66666700 0.16389700 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.66666700 0.33333300 0.83610300 1
Co Co3 1 0.66666700 0.33333300 0.33380200 1
Co Co4 1 0.33333300 0.66666700 0.66619800 1
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.66666700 0.33333300 0.07592700 1
O O7 1 0.33333300 0.66666700 0.40883300 1
O O8 1 0.00000000 0.00000000 0.73924300 1
O O9 1 0.00000000 0.00000000 0.26075700 1
O O10 1 0.66666700 0.33333300 0.59116700 1
O O11 1 0.33333300 0.66666700 0.92407300 1
| # generated using pymatgen
data_Li3Co2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91235935
_cell_length_b 2.91235935
_cell_length_c 14.42929100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co2NiO6
_chemical_formula_sum 'Li3 Co2 Ni1 O6'
_cell_volume 105.99015934
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.16389700 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.66666667 0.33333333 0.83610300 1.0
Co Co3 1 0.66666667 0.33333333 0.33380200 1.0
Co Co4 1 0.33333333 0.66666667 0.66619800 1.0
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.66666667 0.33333333 0.07592700 1.0
O O7 1 0.33333333 0.66666667 0.40883300 1.0
O O8 1 0.00000000 0.00000000 0.73924300 1.0
O O9 1 0.00000000 0.00000000 0.26075700 1.0
O O10 1 0.66666667 0.33333333 0.59116700 1.0
O O11 1 0.33333333 0.66666667 0.92407300 1.0
| [
[
1.4561799976687582,
0.8407256652520708,
12.064373492973
],
[
0,
0,
7.2146455
],
[
-3.9019972446971386e-16,
1.6814513305041416,
2.3649175070269997
],
[
-3.9019972446971386e-16,
1.6814513305041416,
9.612764805618001
],
[
1.4561799976687582,
0.8... | [
[
2.912359995337517,
0,
8.250044418769296e-16
],
[
-1.4561799976687595,
2.5221769957562126,
1.783305777972183e-16
],
[
0,
0,
14.429291
]
] | [
3,
3,
3,
27,
27,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.639307 | 0 | 0.038299 | 164 | 164 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-1224121 | mp-1224121 | HfZrS6 | # generated using pymatgen
data_HfZrS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63272500
_cell_length_b 5.17874100
_cell_length_c 9.23402947
_cell_angle_alpha 83.61709767
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZrS6
_chemical_formula_sum 'Hf1 Zr1 S6'
_cell_volume 172.64239828
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.72194600 0.65118700 1
Zr Zr1 1 0.00000000 0.27773200 0.34949400 1
S S2 1 0.50000000 0.51563200 0.17886700 1
S S3 1 0.00000000 0.48476900 0.81874000 1
S S4 1 0.50000000 0.11698300 0.17439000 1
S S5 1 0.00000000 0.88535500 0.82267000 1
S S6 1 0.50000000 0.23921600 0.55560800 1
S S7 1 0.00000000 0.75836800 0.44904500 1
| # generated using pymatgen
data_HfZrS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17874100
_cell_length_b 3.63272500
_cell_length_c 9.23402947
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.38290233
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZrS6
_chemical_formula_sum 'Hf1 Zr1 S6'
_cell_volume 172.64239827
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27805400 0.50000000 0.65118700 1.0
Zr Zr1 1 0.72226800 0.00000000 0.34949400 1.0
S S2 1 0.48436800 0.50000000 0.17886700 1.0
S S3 1 0.51523100 0.00000000 0.81874000 1.0
S S4 1 0.88301700 0.50000000 0.17439000 1.0
S S5 1 0.11464500 0.00000000 0.82267000 1.0
S S6 1 0.76078400 0.50000000 0.55560800 1.0
S S7 1 0.24163200 0.00000000 0.44904500 1.0
| [
[
1.8163625,
1.4310434774857894,
5.85299510064443
],
[
-2.276160652114192e-16,
3.717252441600213,
2.8114044140445085
],
[
1.8163624999999999,
2.4928670945314093,
1.3727965348951041
],
[
3.632725,
2.6517078047734626,
7.263633828121113
],
[
1.8163624... | [
[
3.632725,
0,
2.2244025217162844e-16
],
[
-3.151407306033484e-16,
5.146638701424143,
-0.5757329433723654
],
[
0,
0,
9.23402947
]
] | [
72,
40,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.570749 | 1.0847 | 0.003721 | 6 | 6 | [
"Hf",
"S",
"Zr"
] |
mp-1098010 | mp-1098010 | Li2Eu5O8 | # generated using pymatgen
data_Li2Eu5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00946584
_cell_length_b 7.00946584
_cell_length_c 9.78461935
_cell_angle_alpha 61.31108619
_cell_angle_beta 61.31108619
_cell_angle_gamma 29.12801274
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Eu5O8
_chemical_formula_sum 'Li2 Eu5 O8'
_cell_volume 203.19567876
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19136700 0.19136700 0.73625200 1
Li Li1 1 0.80863300 0.80863300 0.26374800 1
Eu Eu2 1 0.50000000 0.50000000 0.00000000 1
Eu Eu3 1 0.60928900 0.60928900 0.56630000 1
Eu Eu4 1 0.39071100 0.39071100 0.43370000 1
Eu Eu5 1 0.16718300 0.16718300 0.18576000 1
Eu Eu6 1 0.83281700 0.83281700 0.81424000 1
O O7 1 0.04039100 0.04039100 0.77373900 1
O O8 1 0.95960900 0.95960900 0.22626100 1
O O9 1 0.23571800 0.23571800 0.38190000 1
O O10 1 0.76428200 0.76428200 0.61810000 1
O O11 1 0.82233700 0.82233700 0.06311000 1
O O12 1 0.17766300 0.17766300 0.93689000 1
O O13 1 0.58214500 0.58214500 0.34311600 1
O O14 1 0.41785500 0.41785500 0.65688400 1
| # generated using pymatgen
data_Li2Eu5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.56846599
_cell_length_b 3.52522000
_cell_length_c 9.78461935
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.73513857
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Eu5O8
_chemical_formula_sum 'Li4 Eu10 O16'
_cell_volume 406.39135724
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30863300 0.50000000 0.73625200 1.0
Li Li1 1 0.69136700 0.50000000 0.26374800 1.0
Li Li2 1 0.80863300 0.00000000 0.73625200 1.0
Li Li3 1 0.19136700 0.00000000 0.26374800 1.0
Eu Eu4 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu5 1 0.89071100 0.50000000 0.56630000 1.0
Eu Eu6 1 0.10928900 0.50000000 0.43370000 1.0
Eu Eu7 1 0.83281700 0.00000000 0.18576000 1.0
Eu Eu8 1 0.16718300 0.00000000 0.81424000 1.0
Eu Eu9 1 0.50000000 0.00000000 0.00000000 1.0
Eu Eu10 1 0.39071100 0.00000000 0.56630000 1.0
Eu Eu11 1 0.60928900 0.00000000 0.43370000 1.0
Eu Eu12 1 0.33281700 0.50000000 0.18576000 1.0
Eu Eu13 1 0.66718300 0.50000000 0.81424000 1.0
O O14 1 0.95960900 0.00000000 0.77373900 1.0
O O15 1 0.04039100 0.00000000 0.22626100 1.0
O O16 1 0.76428200 0.00000000 0.38190000 1.0
O O17 1 0.23571800 0.00000000 0.61810000 1.0
O O18 1 0.67766300 0.50000000 0.06311000 1.0
O O19 1 0.32233700 0.50000000 0.93689000 1.0
O O20 1 0.91785500 0.50000000 0.34311600 1.0
O O21 1 0.08214500 0.50000000 0.65688400 1.0
O O22 1 0.45960900 0.50000000 0.77373900 1.0
O O23 1 0.54039100 0.50000000 0.22626100 1.0
O O24 1 0.26428200 0.50000000 0.38190000 1.0
O O25 1 0.73571800 0.50000000 0.61810000 1.0
O O26 1 0.17766300 0.00000000 0.06311000 1.0
O O27 1 0.82233700 0.00000000 0.93689000 1.0
O O28 1 0.41785500 0.00000000 0.34311600 1.0
O O29 1 0.58214500 0.00000000 0.65688400 1.0
| [
[
1.9205962174968536,
5.828346510565885,
8.284995887855205
],
[
2.9640974856910676,
0.7871516660418465,
3.126745255568385
],
[
3.1570799234400573,
6.615498176607732,
11.062249174415202
],
[
2.412741760260944,
1.4231391987482092,
5.852214889387335
],
[
... | [
[
3.4552275594957265,
0,
0.6989839380167808
],
[
1.4294661436921945,
6.615498176607733,
1.823299696008429
],
[
0,
0,
8.889457509398383
]
] | [
3,
3,
63,
63,
63,
63,
63,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.989079 | 0 | 0 | 12 | 12 | [
"Eu",
"Li",
"O"
] |
mp-1218583 | mp-1218583 | Sr4Fe2CoNiO12 | # generated using pymatgen
data_Sr4Fe2CoNiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58207042
_cell_length_b 9.58207042
_cell_length_c 9.58207016
_cell_angle_alpha 33.46754193
_cell_angle_beta 33.46754193
_cell_angle_gamma 33.46754369
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Fe2CoNiO12
_chemical_formula_sum 'Sr4 Fe2 Co1 Ni1 O12'
_cell_volume 238.28247146
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25098000 0.25098000 0.25098000 1
Sr Sr1 1 0.49960200 0.49960200 0.49960200 1
Sr Sr2 1 0.00036600 0.00036600 0.00036600 1
Sr Sr3 1 0.74913800 0.74913800 0.74913800 1
Fe Fe4 1 0.12418500 0.12418500 0.12418500 1
Fe Fe5 1 0.87500400 0.87500400 0.87500400 1
Co Co6 1 0.62608600 0.62608600 0.62608600 1
Ni Ni7 1 0.37523800 0.37523800 0.37523800 1
O O8 1 0.00111900 0.49826800 0.00111900 1
O O9 1 0.24814300 0.75558400 0.24814300 1
O O10 1 0.74745000 0.25770700 0.74745000 1
O O11 1 0.50341500 0.98758700 0.50341500 1
O O12 1 0.74745000 0.74745000 0.25770700 1
O O13 1 0.00111900 0.00111900 0.49826800 1
O O14 1 0.50341500 0.50341500 0.98758700 1
O O15 1 0.24814300 0.24814300 0.75558400 1
O O16 1 0.25770700 0.74745000 0.74745000 1
O O17 1 0.49826800 0.00111900 0.00111900 1
O O18 1 0.98758700 0.50341500 0.50341500 1
O O19 1 0.75558400 0.24814300 0.24814300 1
| # generated using pymatgen
data_Sr4Fe2CoNiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51783582
_cell_length_b 5.51783582
_cell_length_c 27.11097771
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Fe2CoNiO12
_chemical_formula_sum 'Sr12 Fe6 Co3 Ni3 O36'
_cell_volume 714.84743025
_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
Sr Sr0 1 0.00000000 0.00000000 0.25098000 1.0
Sr Sr1 1 0.33333333 0.66666667 0.16626867 1.0
Sr Sr2 1 0.00000000 0.00000000 0.00036600 1.0
Sr Sr3 1 0.66666667 0.33333333 0.08247133 1.0
Sr Sr4 1 0.66666667 0.33333333 0.58431333 1.0
Sr Sr5 1 0.00000000 0.00000000 0.49960200 1.0
Sr Sr6 1 0.66666667 0.33333333 0.33369933 1.0
Sr Sr7 1 0.33333333 0.66666667 0.41580467 1.0
Sr Sr8 1 0.33333333 0.66666667 0.91764667 1.0
Sr Sr9 1 0.66666667 0.33333333 0.83293533 1.0
Sr Sr10 1 0.33333333 0.66666667 0.66703267 1.0
Sr Sr11 1 0.00000000 0.00000000 0.74913800 1.0
Fe Fe12 1 0.00000000 0.00000000 0.12418500 1.0
Fe Fe13 1 0.66666667 0.33333333 0.20833733 1.0
Fe Fe14 1 0.66666667 0.33333333 0.45751833 1.0
Fe Fe15 1 0.33333333 0.66666667 0.54167067 1.0
Fe Fe16 1 0.33333333 0.66666667 0.79085167 1.0
Fe Fe17 1 0.00000000 0.00000000 0.87500400 1.0
Co Co18 1 0.33333333 0.66666667 0.29275267 1.0
Co Co19 1 0.00000000 0.00000000 0.62608600 1.0
Co Co20 1 0.66666667 0.33333333 0.95941933 1.0
Ni Ni21 1 0.33333333 0.66666667 0.04190467 1.0
Ni Ni22 1 0.00000000 0.00000000 0.37523800 1.0
Ni Ni23 1 0.66666667 0.33333333 0.70857133 1.0
O O24 1 0.83428367 0.16571633 0.16683533 1.0
O O25 1 0.16418633 0.83581367 0.08395667 1.0
O O26 1 0.49658100 0.50341900 0.25086900 1.0
O O27 1 0.17194267 0.82805733 0.33147233 1.0
O O28 1 0.49658100 0.99316200 0.25086900 1.0
O O29 1 0.83428367 0.66856733 0.16683533 1.0
O O30 1 0.17194267 0.34388533 0.33147233 1.0
O O31 1 0.16418633 0.32837267 0.08395667 1.0
O O32 1 0.00683800 0.50341900 0.25086900 1.0
O O33 1 0.33143267 0.16571633 0.16683533 1.0
O O34 1 0.65611467 0.82805733 0.33147233 1.0
O O35 1 0.67162733 0.83581367 0.08395667 1.0
O O36 1 0.50095033 0.49904967 0.50016867 1.0
O O37 1 0.83085300 0.16914700 0.41729000 1.0
O O38 1 0.16324767 0.83675233 0.58420233 1.0
O O39 1 0.83860933 0.16139067 0.66480567 1.0
O O40 1 0.16324767 0.32649533 0.58420233 1.0
O O41 1 0.50095033 0.00190067 0.50016867 1.0
O O42 1 0.83860933 0.67721867 0.66480567 1.0
O O43 1 0.83085300 0.66170600 0.41729000 1.0
O O44 1 0.67350467 0.83675233 0.58420233 1.0
O O45 1 0.99809933 0.49904967 0.50016867 1.0
O O46 1 0.32278133 0.16139067 0.66480567 1.0
O O47 1 0.33829400 0.16914700 0.41729000 1.0
O O48 1 0.16761700 0.83238300 0.83350200 1.0
O O49 1 0.49751967 0.50248033 0.75062333 1.0
O O50 1 0.82991433 0.17008567 0.91753567 1.0
O O51 1 0.50527600 0.49472400 0.99813900 1.0
O O52 1 0.82991433 0.65982867 0.91753567 1.0
O O53 1 0.16761700 0.33523400 0.83350200 1.0
O O54 1 0.50527600 0.01055200 0.99813900 1.0
O O55 1 0.49751967 0.99503933 0.75062333 1.0
O O56 1 0.34017133 0.17008567 0.91753567 1.0
O O57 1 0.66476600 0.83238300 0.83350200 1.0
O O58 1 0.98944800 0.49472400 0.99813900 1.0
O O59 1 0.00496067 0.50248033 0.75062333 1.0
| [
[
1.9293904057513693,
1.1811225085623618,
3.1648215122637864
],
[
3.8406538588500903,
2.3511481692675638,
6.389934172473075
],
[
0.002813598248884378,
0.001722411499457425,
9.57271199199828
],
[
5.758943620144112,
3.52547515267906,
9.591676981443095
],
... | [
[
5.2841716759655535,
0,
1.5887227239903297
],
[
2.4032552335546056,
4.706042348244329,
1.5887227239903297
],
[
0,
0,
9.58207016
]
] | [
38,
38,
38,
38,
26,
26,
27,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.035402 | 0 | 0.031291 | 160 | 160 | [
"Co",
"Fe",
"Ni",
"O",
"Sr"
] |
mp-755436 | mp-755436 | Na3VO4 | # generated using pymatgen
data_Na3VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60286400
_cell_length_b 6.15170900
_cell_length_c 7.18361100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3VO4
_chemical_formula_sum 'Na6 V2 O8'
_cell_volume 247.59887728
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48746600 0.65849700 0.00000000 1
Na Na1 1 0.98886700 0.82641200 0.24607000 1
Na Na2 1 0.48886700 0.17358800 0.25393000 1
Na Na3 1 0.98746600 0.34150300 0.50000000 1
Na Na4 1 0.48886700 0.17358800 0.74607000 1
Na Na5 1 0.98886700 0.82641200 0.75393000 1
V V6 1 0.00106600 0.32673600 0.00000000 1
V V7 1 0.50106600 0.67326400 0.50000000 1
O O8 1 0.90392800 0.59761200 0.00000000 1
O O9 1 0.31157200 0.32228600 0.00000000 1
O O10 1 0.90148300 0.19239200 0.20138300 1
O O11 1 0.40148300 0.80760800 0.29861700 1
O O12 1 0.81157200 0.67771400 0.50000000 1
O O13 1 0.40392800 0.40238800 0.50000000 1
O O14 1 0.40148300 0.80760800 0.70138300 1
O O15 1 0.90148300 0.19239200 0.79861700 1
| # generated using pymatgen
data_Na3VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60286400
_cell_length_b 6.15170900
_cell_length_c 7.18361100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3VO4
_chemical_formula_sum 'Na6 V2 O8'
_cell_volume 247.59887728
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48746600 0.65849700 0.00000000 1.0
Na Na1 1 0.98886700 0.82641200 0.75393000 1.0
Na Na2 1 0.48886700 0.17358800 0.74607000 1.0
Na Na3 1 0.98746600 0.34150300 0.50000000 1.0
Na Na4 1 0.48886700 0.17358800 0.25393000 1.0
Na Na5 1 0.98886700 0.82641200 0.24607000 1.0
V V6 1 0.00106600 0.32673600 0.00000000 1.0
V V7 1 0.50106600 0.67326400 0.50000000 1.0
O O8 1 0.90392800 0.59761200 0.00000000 1.0
O O9 1 0.31157200 0.32228600 0.00000000 1.0
O O10 1 0.90148300 0.19239200 0.79861700 1.0
O O11 1 0.40148300 0.80760800 0.70138300 1.0
O O12 1 0.81157200 0.67771400 0.50000000 1.0
O O13 1 0.40392800 0.40238800 0.50000000 1.0
O O14 1 0.40148300 0.80760800 0.29861700 1.0
O O15 1 0.90148300 0.19239200 0.20138300 1.0
| [
[
2.731205702624,
4.0508819213730005,
4.1528309501324024e-16
],
[
5.540487315088001,
5.083846138108001,
1.7676711587700007
],
[
2.739055315088,
1.067862861892,
1.8241343412300002
],
[
5.532637702624,
2.1008270786270002,
3.5918055000000004
],
[
2.73... | [
[
5.602864,
0,
3.430764731828968e-16
],
[
-3.766835368067983e-16,
6.151709,
3.766835368067983e-16
],
[
0,
0,
7.183611
]
] | [
11,
11,
11,
11,
11,
11,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.294794 | 4.0347 | 0 | 31 | 31 | [
"Na",
"O",
"V"
] |
mp-699398 | mp-699398 | CsMnMo(OF)3 | # generated using pymatgen
data_CsMnMo(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53382080
_cell_length_b 7.51834278
_cell_length_c 7.51726883
_cell_angle_alpha 88.58144348
_cell_angle_beta 61.71441622
_cell_angle_gamma 118.28360688
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMnMo(OF)3
_chemical_formula_sum 'Cs2 Mn2 Mo2 O6 F6'
_cell_volume 312.65994882
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74991600 0.37442300 0.37469500 1
Cs Cs1 1 0.24988500 0.62536400 0.62563000 1
Mn Mn2 1 0.50012200 0.50024800 0.00010200 1
Mn Mn3 1 0.00038100 0.00026700 0.49957200 1
Mo Mo4 1 0.50054700 0.00014100 0.99991300 1
Mo Mo5 1 0.00050100 0.99988600 0.99979800 1
O O6 1 0.74996700 0.04191200 0.04175200 1
O O7 1 0.25004500 0.95815000 0.95801900 1
O O8 1 0.10510000 0.03136200 0.71749800 1
O O9 1 0.39419400 0.71746300 0.03179200 1
O O10 1 0.60482500 0.28225400 0.96888800 1
O O11 1 0.89473000 0.96861600 0.28225900 1
F F12 1 0.25005300 0.33436900 0.33431700 1
F F13 1 0.75002800 0.66584700 0.66575900 1
F F14 1 0.77147800 0.68278600 0.07878700 1
F F15 1 0.27153200 0.92117200 0.31712400 1
F F16 1 0.72838200 0.07859900 0.68274400 1
F F17 1 0.22831400 0.31714000 0.92135100 1
| # generated using pymatgen
data_CsMnMo(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.49935829
_cell_length_b 10.76257837
_cell_length_c 7.53382080
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.73271936
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMnMo(OF)3
_chemical_formula_sum 'Cs4 Mn4 Mo4 O12 F12'
_cell_volume 625.31990685
_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 0.62530500 0.75000000 1.0
Cs Cs1 1 0.00000000 0.37469500 0.25000000 1.0
Cs Cs2 1 0.50000000 0.12530500 0.75000000 1.0
Cs Cs3 1 0.50000000 0.87469500 0.25000000 1.0
Mn Mn4 1 0.25000000 0.75000000 0.50000000 1.0
Mn Mn5 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn6 1 0.75000000 0.25000000 0.50000000 1.0
Mn Mn7 1 0.25000000 0.25000000 0.00000000 1.0
Mo Mo8 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo9 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo10 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.00000000 0.95803200 0.75000000 1.0
O O13 1 0.00000000 0.04196800 0.25000000 1.0
O O14 1 0.65706800 0.62543400 0.10518400 1.0
O O15 1 0.34293200 0.62543400 0.39481600 1.0
O O16 1 0.65706800 0.37456600 0.60518400 1.0
O O17 1 0.34293200 0.37456600 0.89481600 1.0
O O18 1 0.50000000 0.45803200 0.75000000 1.0
O O19 1 0.50000000 0.54196800 0.25000000 1.0
O O20 1 0.15706800 0.12543400 0.10518400 1.0
O O21 1 0.84293200 0.12543400 0.39481600 1.0
O O22 1 0.15706800 0.87456600 0.60518400 1.0
O O23 1 0.84293200 0.87456600 0.89481600 1.0
F F24 1 0.00000000 0.66552100 0.25000000 1.0
F F25 1 0.00000000 0.33447900 0.75000000 1.0
F F26 1 0.30213550 0.61907750 0.77156200 1.0
F F27 1 0.30213550 0.38092250 0.27156200 1.0
F F28 1 0.69786450 0.61907750 0.72843800 1.0
F F29 1 0.69786450 0.38092250 0.22843800 1.0
F F30 1 0.50000000 0.16552100 0.25000000 1.0
F F31 1 0.50000000 0.83447900 0.75000000 1.0
F F32 1 0.80213550 0.11907750 0.77156200 1.0
F F33 1 0.80213550 0.88092250 0.27156200 1.0
F F34 1 0.19786450 0.11907750 0.72843800 1.0
F F35 1 0.19786450 0.88092250 0.22843800 1.0
| [
[
3.3424003015748553,
2.347374561281375,
2.0884136094762398
],
[
1.1471892529404202,
3.9206019532485072,
-1.6788220941754721
],
[
5.55428148099412,
3.1362107283256777,
-1.5761054303962347
],
[
3.3121056711342645,
0.0016739062714152897,
-1.7806969303410731
... | [
[
6.619681457259237,
0,
-3.562183047922692
],
[
-2.1283938541612883,
6.269311877959887,
-3.5624635206578152
],
[
0,
0,
7.5338208
]
] | [
55,
55,
25,
25,
42,
42,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.467014 | 0.7496 | 0.079236 | 15 | 15 | [
"Cs",
"F",
"Mn",
"Mo",
"O"
] |
mp-1092222 | mp-1092222 | HoNiSb2 | # generated using pymatgen
data_HoNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37083700
_cell_length_b 4.37083700
_cell_length_c 9.32840400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoNiSb2
_chemical_formula_sum 'Ho2 Ni2 Sb4'
_cell_volume 178.21184570
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.73847800 1
Ho Ho1 1 0.50000000 0.00000000 0.26152200 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1
Sb Sb4 1 0.50000000 0.50000000 0.00000000 1
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1
Sb Sb6 1 0.00000000 0.50000000 0.35607000 1
Sb Sb7 1 0.50000000 0.00000000 0.64393000 1
| # generated using pymatgen
data_HoNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37083700
_cell_length_b 4.37083700
_cell_length_c 9.32840400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoNiSb2
_chemical_formula_sum 'Ho2 Ni2 Sb4'
_cell_volume 178.21184570
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.73847800 1.0
Ho Ho1 1 0.50000000 0.00000000 0.26152200 1.0
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb4 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.35607000 1.0
Sb Sb7 1 0.50000000 0.00000000 0.64393000 1.0
| [
[
-1.338182885411205e-16,
2.1854185,
6.888821129112
],
[
2.1854185,
0,
2.439582870888
],
[
2.1854185,
2.1854185,
4.664202
],
[
0,
0,
4.664202
],
[
2.1854185,
2.1854185,
2.67636577082241e-16
],
[
0,
0,
0
],
[
-1.33818... | [
[
4.370837,
0,
2.67636577082241e-16
],
[
-2.67636577082241e-16,
4.370837,
2.67636577082241e-16
],
[
0,
0,
9.328404
]
] | [
67,
67,
28,
28,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.761972 | 0 | 0.023477 | 129 | 129 | [
"Ho",
"Ni",
"Sb"
] |
mp-1029750 | mp-1029750 | Sr3RuN3 | # generated using pymatgen
data_Sr3RuN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81617156
_cell_length_b 7.81617156
_cell_length_c 5.33719800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999624
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3RuN3
_chemical_formula_sum 'Sr6 Ru2 N6'
_cell_volume 282.37882641
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90682200 0.64169100 0.25000000 1
Sr Sr1 1 0.73486900 0.09317800 0.25000000 1
Sr Sr2 1 0.35830900 0.26513100 0.25000000 1
Sr Sr3 1 0.09317800 0.35830900 0.75000000 1
Sr Sr4 1 0.26513100 0.90682200 0.75000000 1
Sr Sr5 1 0.64169100 0.73486900 0.75000000 1
Ru Ru6 1 0.66666700 0.33333300 0.75000000 1
Ru Ru7 1 0.33333300 0.66666700 0.25000000 1
N N8 1 0.89050400 0.58581800 0.75000000 1
N N9 1 0.69531400 0.10949600 0.75000000 1
N N10 1 0.41418200 0.30468600 0.75000000 1
N N11 1 0.10949600 0.41418200 0.25000000 1
N N12 1 0.30468600 0.89050400 0.25000000 1
N N13 1 0.58581800 0.69531400 0.25000000 1
| # generated using pymatgen
data_Sr3RuN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81617156
_cell_length_b 7.81617156
_cell_length_c 5.33719800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3RuN3
_chemical_formula_sum 'Sr6 Ru2 N6'
_cell_volume 282.37881600
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90682200 0.64169100 0.25000000 1.0
Sr Sr1 1 0.73486900 0.09317800 0.25000000 1.0
Sr Sr2 1 0.35830900 0.26513100 0.25000000 1.0
Sr Sr3 1 0.09317800 0.35830900 0.75000000 1.0
Sr Sr4 1 0.26513100 0.90682200 0.75000000 1.0
Sr Sr5 1 0.64169100 0.73486900 0.75000000 1.0
Ru Ru6 1 0.66666667 0.33333333 0.75000000 1.0
Ru Ru7 1 0.33333333 0.66666667 0.25000000 1.0
N N8 1 0.89050400 0.58581800 0.75000000 1.0
N N9 1 0.69531400 0.10949600 0.75000000 1.0
N N10 1 0.41418200 0.30468600 0.75000000 1.0
N N11 1 0.10949600 0.41418200 0.25000000 1.0
N N12 1 0.30468600 0.89050400 0.25000000 1.0
N N13 1 0.58581800 0.69531400 0.25000000 1.0
| [
[
4.0028985,
0.6307221976649935,
5.379714519926048
],
[
4.002898500000001,
1.7946726372010278,
1.7644498067805836
],
[
4.0028985000000015,
4.343608552897115,
4.58009256908173
],
[
1.3342995000000024,
6.138281190098144,
-1.4716291841376867
],
[
1.33... | [
[
5.337198,
0,
3.2680912235578276e-16
],
[
2.591559449332043e-15,
6.769003387763138,
-3.908086224211639
],
[
0,
0,
7.81617156
]
] | [
38,
38,
38,
38,
38,
38,
44,
44,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.688702 | 0 | 0 | 176 | 176 | [
"Sr",
"Ru",
"N"
] |
mp-23724 | mp-23724 | KHCO3 | # generated using pymatgen
data_KHCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41724700
_cell_length_b 5.63077253
_cell_length_c 7.02280369
_cell_angle_alpha 109.73117328
_cell_angle_beta 104.78502716
_cell_angle_gamma 94.50126239
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHCO3
_chemical_formula_sum 'K2 H2 C2 O6'
_cell_volume 156.35249773
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29163000 0.14086300 0.30448900 1
K K1 1 0.70837000 0.85913700 0.69551100 1
H H2 1 0.45453000 0.29799200 0.92627500 1
H H3 1 0.54547000 0.70200800 0.07372500 1
C C4 1 0.09991700 0.42690800 0.77334800 1
C C5 1 0.90008300 0.57309200 0.22665200 1
O O6 1 0.16622800 0.63747400 0.36683400 1
O O7 1 0.83377200 0.36252600 0.63316600 1
O O8 1 0.24797400 0.23099700 0.79974700 1
O O9 1 0.75202600 0.76900300 0.20025300 1
O O10 1 0.24160500 0.65867900 0.89093700 1
O O11 1 0.75839500 0.34132100 0.10906300 1
| # generated using pymatgen
data_KHCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41724700
_cell_length_b 5.63077253
_cell_length_c 7.02280369
_cell_angle_alpha 109.73117328
_cell_angle_beta 104.78502716
_cell_angle_gamma 94.50126239
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHCO3
_chemical_formula_sum 'K2 H2 C2 O6'
_cell_volume 156.35249787
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29163000 0.14086300 0.30448900 1.0
K K1 1 0.70837000 0.85913700 0.69551100 1.0
H H2 1 0.45453000 0.29799200 0.92627500 1.0
H H3 1 0.54547000 0.70200800 0.07372500 1.0
C C4 1 0.09991700 0.42690800 0.77334800 1.0
C C5 1 0.90008300 0.57309200 0.22665200 1.0
O O6 1 0.16622800 0.63747400 0.36683400 1.0
O O7 1 0.83377200 0.36252600 0.63316600 1.0
O O8 1 0.24797400 0.23099700 0.79974700 1.0
O O9 1 0.75202600 0.76900300 0.20025300 1.0
O O10 1 0.24160500 0.65867900 0.89093700 1.0
O O11 1 0.75839500 0.34132100 0.10906300 1.0
| [
[
1.1104938009395753,
0.7342812290986227,
1.5418470315443782
],
[
2.2017250503623016,
4.478451916572155,
2.4527150294232722
],
[
1.6555873341850529,
1.5533527755447263,
5.4261981027022355
],
[
1.6566315171168235,
3.659380370126051,
-1.4316360417345855
],... | [
[
4.2709924379250035,
0,
-1.1272509277869023
],
[
-0.9587735866231268,
5.212733145670778,
-1.9009907012454472
],
[
0,
0,
7.02280369
]
] | [
19,
19,
1,
1,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.870882 | 5.0147 | 0.015296 | 2 | 2 | [
"C",
"H",
"K",
"O"
] |
mp-972415 | mp-972415 | YErAl2 | # generated using pymatgen
data_YErAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07448110
_cell_length_b 5.07448110
_cell_length_c 5.07448110
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YErAl2
_chemical_formula_sum 'Y1 Er1 Al2'
_cell_volume 92.39743630
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.50000000 0.50000000 0.50000000 1
Al Al2 1 0.25000000 0.25000000 0.25000000 1
Al Al3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_YErAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17639999
_cell_length_b 7.17639999
_cell_length_c 7.17639999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YErAl2
_chemical_formula_sum 'Y4 Er4 Al8'
_cell_volume 369.58974421
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
Er Er4 1 0.00000000 0.50000000 0.00000000 1.0
Er Er5 1 0.00000000 0.00000000 0.50000000 1.0
Er Er6 1 0.50000000 0.50000000 0.50000000 1.0
Er Er7 1 0.50000000 0.00000000 0.00000000 1.0
Al Al8 1 0.75000000 0.25000000 0.75000000 1.0
Al Al9 1 0.75000000 0.25000000 0.25000000 1.0
Al Al10 1 0.75000000 0.75000000 0.25000000 1.0
Al Al11 1 0.75000000 0.75000000 0.75000000 1.0
Al Al12 1 0.25000000 0.25000000 0.25000000 1.0
Al Al13 1 0.25000000 0.25000000 0.75000000 1.0
Al Al14 1 0.25000000 0.75000000 0.75000000 1.0
Al Al15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.929753029082668,
2.0716482340661835,
5.074481100000001
],
[
4.394629543624002,
3.1074723510992746,
7.611721650000001
],
[
1.4648765145413338,
1.035824117033091,
2.53724055
]
] | [
[
4.394629543624002,
0,
2.5372405500000004
],
[
1.464876514541334,
4.143296468132366,
2.5372405500000004
],
[
0,
0,
5.0744811
]
] | [
39,
68,
13,
13
] | [
1,
1,
1
] | -0.40215 | 0 | 0.015293 | 225 | 225 | [
"Y",
"Er",
"Al"
] |
mp-560600 | mp-560600 | CsNiPdF5 | # generated using pymatgen
data_CsNiPdF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36433051
_cell_length_b 7.36433051
_cell_length_c 7.36433051
_cell_angle_alpha 126.28755141
_cell_angle_beta 117.97513952
_cell_angle_gamma 86.50700702
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNiPdF5
_chemical_formula_sum 'Cs2 Ni2 Pd2 F10'
_cell_volume 270.82254177
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86906900 0.61906900 0.25000000 1
Cs Cs1 1 0.13093100 0.38093100 0.75000000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.50000000 0.00000000 0.50000000 1
Pd Pd4 1 0.50000000 0.00000000 0.00000000 1
Pd Pd5 1 0.50000000 0.50000000 0.50000000 1
F F6 1 0.44210500 0.65353700 0.33566700 1
F F7 1 0.55789500 0.89356300 0.21143200 1
F F8 1 0.18213000 0.34646300 0.28856800 1
F F9 1 0.81787000 0.10643700 0.16433300 1
F F10 1 0.55789500 0.34646300 0.66433300 1
F F11 1 0.44210500 0.10643700 0.78856800 1
F F12 1 0.82005900 0.07005900 0.75000000 1
F F13 1 0.17994100 0.92994100 0.25000000 1
F F14 1 0.18213000 0.89356300 0.83566700 1
F F15 1 0.81787000 0.65353700 0.71143200 1
| # generated using pymatgen
data_CsNiPdF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65372000
_cell_length_b 7.58856000
_cell_length_c 10.72731200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNiPdF5
_chemical_formula_sum 'Cs4 Ni4 Pd4 F20'
_cell_volume 541.64508341
_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 0.75000000 0.38093100 1.0
Cs Cs1 1 0.00000000 0.25000000 0.61906900 1.0
Cs Cs2 1 0.50000000 0.25000000 0.88093100 1.0
Cs Cs3 1 0.50000000 0.75000000 0.11906900 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.75000000 1.0
F F12 1 0.27354950 0.93788250 0.62001250 1.0
F F13 1 0.27354950 0.06211750 0.37998750 1.0
F F14 1 0.22645050 0.93788250 0.87998750 1.0
F F15 1 0.22645050 0.06211750 0.12001250 1.0
F F16 1 0.72645050 0.06211750 0.37998750 1.0
F F17 1 0.72645050 0.93788250 0.62001250 1.0
F F18 1 0.50000000 0.75000000 0.42994100 1.0
F F19 1 0.50000000 0.25000000 0.57005900 1.0
F F20 1 0.77354950 0.93788250 0.87998750 1.0
F F21 1 0.77354950 0.06211750 0.12001250 1.0
F F22 1 0.77354950 0.43788250 0.12001250 1.0
F F23 1 0.77354950 0.56211750 0.87998750 1.0
F F24 1 0.72645050 0.43788250 0.37998750 1.0
F F25 1 0.72645050 0.56211750 0.62001250 1.0
F F26 1 0.22645050 0.56211750 0.87998750 1.0
F F27 1 0.22645050 0.43788250 0.12001250 1.0
F F28 1 0.00000000 0.25000000 0.92994100 1.0
F F29 1 0.00000000 0.75000000 0.07005900 1.0
F F30 1 0.27354950 0.43788250 0.37998750 1.0
F F31 1 0.27354950 0.56211750 0.62001250 1.0
| [
[
4.9239564877256985,
3.9087189047873108,
5.004606234956339
],
[
2.991917264348449,
2.286441746357285,
8.820085778088247
],
[
0,
0,
0
],
[
0.9899022046412163,
3.0975803255722982,
5.409426299224556
],
[
2.968034671395858,
2.7056157153074654e-16,... | [
[
5.936069342791716,
0,
3.0058394145954734
],
[
1.979804409282432,
6.1951606511445965,
3.4545220896691875
],
[
0,
0,
7.364330508779926
]
] | [
55,
55,
28,
28,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.226304 | 0.6316 | 0.003303 | 74 | 74 | [
"Cs",
"F",
"Ni",
"Pd"
] |
mp-5992 | mp-5992 | LaB2Ir2C | # generated using pymatgen
data_LaB2Ir2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93394650
_cell_length_b 5.93394650
_cell_length_c 5.93394650
_cell_angle_alpha 141.69417462
_cell_angle_beta 141.69417462
_cell_angle_gamma 55.28974222
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaB2Ir2C
_chemical_formula_sum 'La1 B2 Ir2 C1'
_cell_volume 79.69544331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
B B1 1 0.35567300 0.35567300 0.00000000 1
B B2 1 0.64432700 0.64432700 0.00000000 1
Ir Ir3 1 0.75000000 0.25000000 0.50000000 1
Ir Ir4 1 0.25000000 0.75000000 0.50000000 1
C C5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_LaB2Ir2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89374200
_cell_length_b 3.89374200
_cell_length_c 10.51306001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaB2Ir2C
_chemical_formula_sum 'La2 B4 Ir4 C2'
_cell_volume 159.39088689
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
B B2 1 0.00000000 0.00000000 0.64432700 1.0
B B3 1 0.50000000 0.50000000 0.85567300 1.0
B B4 1 0.50000000 0.50000000 0.14432700 1.0
B B5 1 0.00000000 0.00000000 0.35567300 1.0
Ir Ir6 1 0.50000000 0.00000000 0.75000000 1.0
Ir Ir7 1 0.00000000 0.50000000 0.75000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.25000000 1.0
Ir Ir9 1 0.50000000 0.00000000 0.25000000 1.0
C C10 1 0.50000000 0.50000000 0.00000000 1.0
C C11 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.150429140526662,
1.298686579672418,
3.3123449831379332
],
[
2.0840844169451227,
2.352663339136201,
0.06660261660518253
],
[
2.6477329222983794,
0.9128374797021546,
1.6894737997182026
],
[
0.5867806351734044,
2.7385124391064646,... | [
[
3.678209065860867,
0,
-1.2774994504351522
],
[
-0.443695508389083,
3.6513499188086196,
-1.2774994498217316
],
[
0,
0,
5.933946499999999
]
] | [
57,
5,
5,
77,
77,
6
] | [
1,
1,
1
] | -0.574363 | 0 | 0 | 139 | 139 | [
"B",
"C",
"Ir",
"La"
] |
mp-560936 | mp-560936 | Rb2NaCrF6 | # generated using pymatgen
data_Rb2NaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07538651
_cell_length_b 6.07538651
_cell_length_c 6.07538651
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaCrF6
_chemical_formula_sum 'Rb2 Na1 Cr1 F6'
_cell_volume 158.56478386
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77183000 0.22817000 0.77183000 1
F F5 1 0.22817000 0.22817000 0.77183000 1
F F6 1 0.77183000 0.77183000 0.22817000 1
F F7 1 0.77183000 0.22817000 0.22817000 1
F F8 1 0.22817000 0.77183000 0.22817000 1
F F9 1 0.22817000 0.77183000 0.77183000 1
| # generated using pymatgen
data_Rb2NaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59189400
_cell_length_b 8.59189400
_cell_length_c 8.59189400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaCrF6
_chemical_formula_sum 'Rb8 Na4 Cr4 F24'
_cell_volume 634.25913523
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
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 0.50000000 0.27183000 1.0
F F17 1 0.72817000 0.50000000 0.00000000 1.0
F F18 1 0.77183000 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.22817000 0.00000000 1.0
F F20 1 0.00000000 0.50000000 0.72817000 1.0
F F21 1 0.00000000 0.77183000 0.00000000 1.0
F F22 1 0.00000000 0.00000000 0.77183000 1.0
F F23 1 0.72817000 0.00000000 0.50000000 1.0
F F24 1 0.77183000 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.72817000 0.50000000 1.0
F F26 1 0.00000000 0.00000000 0.22817000 1.0
F F27 1 0.00000000 0.27183000 0.50000000 1.0
F F28 1 0.50000000 0.50000000 0.77183000 1.0
F F29 1 0.22817000 0.50000000 0.50000000 1.0
F F30 1 0.27183000 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.22817000 0.50000000 1.0
F F32 1 0.50000000 0.50000000 0.22817000 1.0
F F33 1 0.50000000 0.77183000 0.50000000 1.0
F F34 1 0.50000000 0.00000000 0.27183000 1.0
F F35 1 0.22817000 0.00000000 0.00000000 1.0
F F36 1 0.27183000 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.72817000 0.00000000 1.0
F F38 1 0.50000000 0.00000000 0.72817000 1.0
F F39 1 0.50000000 0.27183000 0.00000000 1.0
| [
[
1.7538130184897611,
1.2401330783073587,
3.0376932550000015
],
[
5.261439055469282,
3.720399234922073,
9.113079765000002
],
[
3.50762603697952,
2.4802661566147157,
6.07538651
],
[
0,
0,
0
],
[
4.461104022611663,
1.1318446579095602,
4.42391... | [
[
5.261439055469282,
0,
3.037693255000001
],
[
1.753813018489761,
4.960532313229431,
3.037693255000001
],
[
0,
0,
6.07538651
]
] | [
37,
37,
11,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.119709 | 4.2091 | 0 | 225 | 225 | [
"Rb",
"Na",
"Cr",
"F"
] |
mp-1173489 | mp-1173489 | Nb2Zn(PbO3)3 | # generated using pymatgen
data_Nb2Zn(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19144503
_cell_length_b 12.52428498
_cell_length_c 5.81841395
_cell_angle_alpha 44.66089864
_cell_angle_beta 89.15565056
_cell_angle_gamma 89.22813836
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2Zn(PbO3)3
_chemical_formula_sum 'Nb2 Zn1 Pb3 O9'
_cell_volume 214.66914581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45669500 0.64996000 0.51469900 1
Nb Nb1 1 0.45539400 0.33628500 0.49317900 1
Zn Zn2 1 0.46634100 0.98860100 0.48004200 1
Pb Pb3 1 0.88453100 0.98542000 0.96378900 1
Pb Pb4 1 0.94270900 0.26953200 0.08287500 1
Pb Pb5 1 0.93101600 0.70875600 0.91177700 1
O O6 1 0.98872600 0.99683400 0.52610800 1
O O7 1 0.00996200 0.33853400 0.49641400 1
O O8 1 0.01036800 0.66023700 0.50659800 1
O O9 1 0.51670700 0.18408000 0.97900100 1
O O10 1 0.53133700 0.81994000 0.02623200 1
O O11 1 0.52187600 0.49971600 0.00306200 1
O O12 1 0.52927800 0.17655100 0.50642800 1
O O13 1 0.51911500 0.50113300 0.49558400 1
O O14 1 0.52454700 0.81395400 0.51421300 1
| # generated using pymatgen
data_Nb2Zn(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19144503
_cell_length_b 5.81841395
_cell_length_c 9.21659272
_cell_angle_alpha 107.22044877
_cell_angle_beta 89.98280593
_cell_angle_gamma 90.84434944
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2Zn(PbO3)3
_chemical_formula_sum 'Nb2 Zn1 Pb3 O9'
_cell_volume 214.66914614
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54330500 0.81461900 0.64996000 1.0
Nb Nb1 1 0.54460600 0.16574900 0.33628500 1.0
Zn Zn2 1 0.53365900 0.45724400 0.98860100 1.0
Pb Pb3 1 0.11546900 0.93462900 0.98542000 1.0
Pb Pb4 1 0.05729100 0.62193900 0.26953200 1.0
Pb Pb5 1 0.06898400 0.32928900 0.70875600 1.0
O O6 1 0.01127400 0.51977600 0.99683400 1.0
O O7 1 0.99003800 0.17348200 0.33853400 1.0
O O8 1 0.98963200 0.82707200 0.66023700 1.0
O O9 1 0.48329300 0.34716100 0.18408000 1.0
O O10 1 0.46866300 0.66611200 0.81994000 1.0
O O11 1 0.47812400 0.00249400 0.49971600 1.0
O O12 1 0.47072200 0.85953000 0.17655100 1.0
O O13 1 0.48088500 0.49785000 0.50113300 1.0
O O14 1 0.47545300 0.14212100 0.81395400 1.0
| [
[
1.983637049109685,
4.5267865030456145,
4.629960661561402
],
[
1.922884636554511,
0.9210567591638632,
6.403272170401235
],
[
1.9936107737482283,
2.5408761246651372,
0.893265513611599
],
[
3.7871157849544486,
5.193674518462029,
1.745422089231766
],
[
... | [
[
4.191444841267842,
0,
0.0012578238732352863
],
[
0.0852240707948963,
5.556937050382588,
1.722535447936272
],
[
0,
0,
9.216592719761218
]
] | [
41,
41,
30,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.263213 | 2.4369 | 0.040853 | 1 | 1 | [
"Nb",
"O",
"Pb",
"Zn"
] |
mp-1226202 | mp-1226202 | Cs2CaP2O7 | # generated using pymatgen
data_Cs2CaP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00838396
_cell_length_b 6.00838396
_cell_length_c 7.49635294
_cell_angle_alpha 66.33924586
_cell_angle_beta 66.33924586
_cell_angle_gamma 60.04572420
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CaP2O7
_chemical_formula_sum 'Cs2 Ca1 P2 O7'
_cell_volume 207.76583410
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78001600 0.78001600 0.66469100 1
Cs Cs1 1 0.22148400 0.22148400 0.33568900 1
Ca Ca2 1 0.00176700 0.00176700 0.00023800 1
P P3 1 0.42386700 0.42386700 0.74389200 1
P P4 1 0.58483600 0.58483600 0.25647200 1
O O5 1 0.25652500 0.68313400 0.81065000 1
O O6 1 0.68313400 0.25652500 0.81065000 1
O O7 1 0.74094500 0.31221700 0.20899900 1
O O8 1 0.31221700 0.74094500 0.20899900 1
O O9 1 0.26482800 0.26482800 0.78462200 1
O O10 1 0.74958100 0.74958100 0.17759200 1
O O11 1 0.52529900 0.52529900 0.50010600 1
| # generated using pymatgen
data_Cs2CaP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40442800
_cell_length_b 6.01253600
_cell_length_c 7.49635294
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.61395035
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CaP2O7
_chemical_formula_sum 'Cs4 Ca2 P4 O14'
_cell_volume 415.53166833
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21998400 0.00000000 0.66469100 1.0
Cs Cs1 1 0.27851600 0.50000000 0.33568900 1.0
Cs Cs2 1 0.71998400 0.50000000 0.66469100 1.0
Cs Cs3 1 0.77851600 0.00000000 0.33568900 1.0
Ca Ca4 1 0.49823300 0.50000000 0.00023800 1.0
Ca Ca5 1 0.99823300 0.00000000 0.00023800 1.0
P P6 1 0.57613300 0.00000000 0.74389200 1.0
P P7 1 0.91516400 0.50000000 0.25647200 1.0
P P8 1 0.07613300 0.50000000 0.74389200 1.0
P P9 1 0.41516400 0.00000000 0.25647200 1.0
O O10 1 0.53017050 0.21330450 0.81065000 1.0
O O11 1 0.53017050 0.78669550 0.81065000 1.0
O O12 1 0.97341900 0.28563600 0.20899900 1.0
O O13 1 0.97341900 0.71436400 0.20899900 1.0
O O14 1 0.73517200 0.00000000 0.78462200 1.0
O O15 1 0.75041900 0.50000000 0.17759200 1.0
O O16 1 0.47470100 0.00000000 0.50010600 1.0
O O17 1 0.03017050 0.71330450 0.81065000 1.0
O O18 1 0.03017050 0.28669550 0.81065000 1.0
O O19 1 0.47341900 0.78563600 0.20899900 1.0
O O20 1 0.47341900 0.21436400 0.20899900 1.0
O O21 1 0.23517200 0.50000000 0.78462200 1.0
O O22 1 0.25041900 0.00000000 0.17759200 1.0
O O23 1 0.97470100 0.50000000 0.50010600 1.0
| [
[
1.7276207161122448,
1.1078771056933228,
3.9092384987013875
],
[
0.516622670945221,
3.920739930249214,
1.1697361287236738
],
[
-3.2600001331501267,
5.027272378207337,
-0.009764845015609635
],
[
-0.9642409523955469,
2.9015044754819046,
5.166506102585691
... | [
[
5.5058066594986705,
0,
-2.405570792765278
],
[
-3.276829433110728,
5.03617129288186,
-0.006736901154296661
],
[
0,
0,
7.492947369083052
]
] | [
55,
55,
20,
15,
15,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.887899 | 4.9235 | 0 | 8 | 8 | [
"Ca",
"Cs",
"O",
"P"
] |
mp-567314 | mp-567314 | ErNi | # generated using pymatgen
data_ErNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08211500
_cell_length_b 5.38741000
_cell_length_c 7.01255800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErNi
_chemical_formula_sum 'Er4 Ni4'
_cell_volume 154.22036608
_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 0.86973000 0.82077600 1
Er Er1 1 0.25000000 0.13027000 0.17922400 1
Er Er2 1 0.25000000 0.36973000 0.67922400 1
Er Er3 1 0.75000000 0.63027000 0.32077600 1
Ni Ni4 1 0.25000000 0.87514200 0.53756700 1
Ni Ni5 1 0.75000000 0.12485800 0.46243300 1
Ni Ni6 1 0.75000000 0.37514200 0.96243300 1
Ni Ni7 1 0.25000000 0.62485800 0.03756700 1
| # generated using pymatgen
data_ErNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08211500
_cell_length_b 5.38741000
_cell_length_c 7.01255800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErNi
_chemical_formula_sum 'Er4 Ni4'
_cell_volume 154.22036608
_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 0.86973000 0.82077600 1.0
Er Er1 1 0.25000000 0.13027000 0.17922400 1.0
Er Er2 1 0.25000000 0.36973000 0.67922400 1.0
Er Er3 1 0.75000000 0.63027000 0.32077600 1.0
Ni Ni4 1 0.25000000 0.87514200 0.53756700 1.0
Ni Ni5 1 0.75000000 0.12485800 0.46243300 1.0
Ni Ni6 1 0.75000000 0.37514200 0.96243300 1.0
Ni Ni7 1 0.25000000 0.62485800 0.03756700 1.0
| [
[
3.0615862499999995,
4.6855920993,
5.755739305008
],
[
1.02052875,
0.7018179006999999,
1.2568186949920002
],
[
1.0205287499999998,
1.9918870993,
4.763097694992001
],
[
3.06158625,
3.3955229007,
2.2494603050080006
],
[
1.0205287499999998,
4.714... | [
[
4.082115,
0,
2.499574534250699e-16
],
[
-3.298837206097221e-16,
5.38741,
3.298837206097221e-16
],
[
0,
0,
7.012558
]
] | [
68,
68,
68,
68,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.482307 | 0 | 0 | 62 | 62 | [
"Er",
"Ni"
] |
mp-1184588 | mp-1184588 | Hf2MoPt | # generated using pymatgen
data_Hf2MoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67527549
_cell_length_b 4.67527549
_cell_length_c 4.67527549
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2MoPt
_chemical_formula_sum 'Hf2 Mo1 Pt1'
_cell_volume 72.26144156
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Hf Hf1 1 0.75000000 0.75000000 0.75000000 1
Mo Mo2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Hf2MoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61183801
_cell_length_b 6.61183801
_cell_length_c 6.61183801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2MoPt
_chemical_formula_sum 'Hf8 Mo4 Pt4'
_cell_volume 289.04576700
_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 0.75000000 0.25000000 0.75000000 1.0
Hf Hf1 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf2 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf3 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf4 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf5 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf6 1 0.25000000 0.75000000 0.75000000 1.0
Hf Hf7 1 0.25000000 0.75000000 0.25000000 1.0
Mo Mo8 1 0.00000000 0.50000000 0.00000000 1.0
Mo Mo9 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo10 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo11 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.048907344030739,
2.863009839360149,
7.012913234999999
],
[
1.3496357813435798,
0.95433661312005,
2.337637745
],
[
2.699271562687159,
1.9086732262400992,
4.675275489999998
],
[
0,
0,
0
]
] | [
[
4.04890734403074,
0,
2.3376377449999994
],
[
1.3496357813435786,
3.8173464524801983,
2.337637745
],
[
0,
0,
4.675275489999999
]
] | [
72,
72,
42,
78
] | [
1,
1,
1
] | -0.634067 | 0 | 0.004222 | 225 | 225 | [
"Hf",
"Mo",
"Pt"
] |
mp-560382 | mp-560382 | KMnF3 | # generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02298200
_cell_length_b 6.02298200
_cell_length_c 8.53803400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnF3
_chemical_formula_sum 'K4 Mn4 F12'
_cell_volume 309.72838672
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.24792800 1
K K1 1 0.50000000 0.00000000 0.75207200 1
K K2 1 0.00000000 0.50000000 0.75207200 1
K K3 1 0.50000000 0.00000000 0.24792800 1
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
Mn Mn6 1 0.00000000 0.00000000 0.50000000 1
Mn Mn7 1 0.50000000 0.50000000 0.00000000 1
F F8 1 0.22581000 0.27419000 0.50000000 1
F F9 1 0.24991600 0.74991600 0.00000000 1
F F10 1 0.00000000 0.00000000 0.24988900 1
F F11 1 0.00000000 0.00000000 0.75011100 1
F F12 1 0.75008400 0.25008400 0.00000000 1
F F13 1 0.25008400 0.24991600 0.00000000 1
F F14 1 0.27419000 0.77419000 0.50000000 1
F F15 1 0.77419000 0.72581000 0.50000000 1
F F16 1 0.72581000 0.22581000 0.50000000 1
F F17 1 0.50000000 0.50000000 0.24988900 1
F F18 1 0.74991600 0.75008400 0.00000000 1
F F19 1 0.50000000 0.50000000 0.75011100 1
| # generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02298200
_cell_length_b 6.02298200
_cell_length_c 8.53803400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnF3
_chemical_formula_sum 'K4 Mn4 F12'
_cell_volume 309.72838672
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.24792800 1.0
K K1 1 0.50000000 0.00000000 0.75207200 1.0
K K2 1 0.00000000 0.50000000 0.75207200 1.0
K K3 1 0.50000000 0.00000000 0.24792800 1.0
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.00000000 1.0
F F8 1 0.22581000 0.27419000 0.50000000 1.0
F F9 1 0.24991600 0.74991600 0.00000000 1.0
F F10 1 0.00000000 0.00000000 0.24988900 1.0
F F11 1 0.00000000 0.00000000 0.75011100 1.0
F F12 1 0.75008400 0.25008400 0.00000000 1.0
F F13 1 0.25008400 0.24991600 0.00000000 1.0
F F14 1 0.27419000 0.77419000 0.50000000 1.0
F F15 1 0.77419000 0.72581000 0.50000000 1.0
F F16 1 0.72581000 0.22581000 0.50000000 1.0
F F17 1 0.50000000 0.50000000 0.24988900 1.0
F F18 1 0.74991600 0.75008400 0.00000000 1.0
F F19 1 0.50000000 0.50000000 0.75011100 1.0
| [
[
-1.844006406905531e-16,
3.011491,
2.116817693552
],
[
3.011491,
0,
6.421216306448
],
[
-1.844006406905531e-16,
3.011491,
6.421216306448
],
[
3.011491,
0,
2.116817693552
],
[
3.011491,
3.011491,
4.269017
],
[
0,
0,
0
],
... | [
[
6.022982,
0,
3.688012813811062e-16
],
[
-3.688012813811062e-16,
6.022982,
3.688012813811062e-16
],
[
0,
0,
8.538034
]
] | [
19,
19,
19,
19,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.020002 | 2.6774 | 0.001347 | 127 | 127 | [
"F",
"K",
"Mn"
] |
mp-6511 | mp-6511 | KCSN | # generated using pymatgen
data_KCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70334100
_cell_length_b 6.84992200
_cell_length_c 7.76653600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCSN
_chemical_formula_sum 'K4 C4 S4 N4'
_cell_volume 356.61885268
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.80124200 0.50000000 1
K K1 1 0.25000000 0.19875800 0.00000000 1
K K2 1 0.25000000 0.19875800 0.50000000 1
K K3 1 0.75000000 0.80124200 0.00000000 1
C C4 1 0.71278500 0.23169400 0.25000000 1
C C5 1 0.78721500 0.23169400 0.75000000 1
C C6 1 0.28721500 0.76830600 0.75000000 1
C C7 1 0.21278500 0.76830600 0.25000000 1
S S8 1 0.88966900 0.39518100 0.25000000 1
S S9 1 0.61033100 0.39518100 0.75000000 1
S S10 1 0.38966900 0.60481900 0.25000000 1
S S11 1 0.11033100 0.60481900 0.75000000 1
N N12 1 0.08376200 0.88828700 0.25000000 1
N N13 1 0.41623800 0.88828700 0.75000000 1
N N14 1 0.58376200 0.11171300 0.25000000 1
N N15 1 0.91623800 0.11171300 0.75000000 1
| # generated using pymatgen
data_KCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70334100
_cell_length_b 6.84992200
_cell_length_c 7.76653600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCSN
_chemical_formula_sum 'K4 C4 S4 N4'
_cell_volume 356.61885268
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.80124200 0.50000000 1.0
K K1 1 0.25000000 0.19875800 0.00000000 1.0
K K2 1 0.25000000 0.19875800 0.50000000 1.0
K K3 1 0.75000000 0.80124200 0.00000000 1.0
C C4 1 0.71278500 0.23169400 0.75000000 1.0
C C5 1 0.78721500 0.23169400 0.25000000 1.0
C C6 1 0.28721500 0.76830600 0.25000000 1.0
C C7 1 0.21278500 0.76830600 0.75000000 1.0
S S8 1 0.88966900 0.39518100 0.75000000 1.0
S S9 1 0.61033100 0.39518100 0.25000000 1.0
S S10 1 0.38966900 0.60481900 0.75000000 1.0
S S11 1 0.11033100 0.60481900 0.25000000 1.0
N N12 1 0.08376200 0.88828700 0.75000000 1.0
N N13 1 0.41623800 0.88828700 0.25000000 1.0
N N14 1 0.58376200 0.11171300 0.75000000 1.0
N N15 1 0.91623800 0.11171300 0.25000000 1.0
| [
[
5.0275057499999996,
5.488445203124,
3.8832680000000006
],
[
1.67583525,
1.361476796876,
1.8598172381091946e-16
],
[
1.67583525,
1.361476796876,
3.883268
],
[
5.0275057499999996,
5.488445203124,
6.439162837366933e-16
],
[
4.778040914685,
1.587... | [
[
6.703341,
0,
4.104612549621609e-16
],
[
-4.1943675258545184e-16,
6.849922,
4.1943675258545184e-16
],
[
0,
0,
7.766536
]
] | [
19,
19,
19,
19,
6,
6,
6,
6,
16,
16,
16,
16,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.644687 | 4.1181 | 0.004176 | 57 | 57 | [
"C",
"K",
"N",
"S"
] |
mp-15691 | mp-15691 | NpAsS | # generated using pymatgen
data_NpAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86311300
_cell_length_b 3.86311300
_cell_length_c 8.14245600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpAsS
_chemical_formula_sum 'Np2 As2 S2'
_cell_volume 121.51509876
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.50000000 0.70764200 1
Np Np1 1 0.50000000 0.00000000 0.29235800 1
As As2 1 0.50000000 0.50000000 0.00000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.00000000 0.50000000 0.36322800 1
S S5 1 0.50000000 0.00000000 0.63677200 1
| # generated using pymatgen
data_NpAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86311300
_cell_length_b 3.86311300
_cell_length_c 8.14245600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpAsS
_chemical_formula_sum 'Np2 As2 S2'
_cell_volume 121.51509876
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.50000000 0.70764200 1.0
Np Np1 1 0.50000000 0.00000000 0.29235800 1.0
As As2 1 0.50000000 0.50000000 0.00000000 1.0
As As3 1 0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.00000000 0.50000000 0.36322800 1.0
S S5 1 0.50000000 0.00000000 0.63677200 1.0
| [
[
-1.1827372425486323e-16,
1.9315565,
5.761943848752
],
[
1.9315565,
0,
2.380512151248
],
[
1.9315564999999997,
1.9315565,
2.3654744850972646e-16
],
[
0,
0,
0
],
[
-1.1827372425486323e-16,
1.9315565,
2.957568007968
],
[
1.9315565,
... | [
[
3.863113,
0,
2.3654744850972646e-16
],
[
-2.3654744850972646e-16,
3.863113,
2.3654744850972646e-16
],
[
0,
0,
8.142456
]
] | [
93,
93,
33,
33,
16,
16
] | [
1,
1,
1
] | -1.28228 | 0 | 0 | 129 | 129 | [
"As",
"Np",
"S"
] |
mp-1220627 | mp-1220627 | Nd(Fe5Re)2 | # generated using pymatgen
data_Nd(Fe5Re)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68697200
_cell_length_b 6.55968944
_cell_length_c 6.55968944
_cell_angle_alpha 95.68096268
_cell_angle_beta 110.93175971
_cell_angle_gamma 69.06824029
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Fe5Re)2
_chemical_formula_sum 'Nd1 Fe10 Re2'
_cell_volume 175.84279610
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 0.72467800 0.77532200 0.22467800 1
Fe Fe2 1 0.27532200 0.22467800 0.77532200 1
Fe Fe3 1 0.50000000 0.76526700 0.76526700 1
Fe Fe4 1 0.50000000 0.23473300 0.23473300 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1
Fe Fe7 1 0.50000000 0.50000000 0.00000000 1
Fe Fe8 1 0.00000000 0.50000000 0.00000000 1
Fe Fe9 1 0.63983000 0.36017000 0.63983000 1
Fe Fe10 1 0.36017000 0.63983000 0.36017000 1
Re Re11 1 0.00000000 0.35899300 0.35899300 1
Re Re12 1 0.00000000 0.64100700 0.64100700 1
| # generated using pymatgen
data_Nd(Fe5Re)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68697200
_cell_length_b 8.52116400
_cell_length_c 8.80568800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Fe5Re)2
_chemical_formula_sum 'Nd2 Fe20 Re4'
_cell_volume 351.68559191
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe2 1 0.00000000 0.27532200 0.50000000 1.0
Fe Fe3 1 0.00000000 0.72467800 0.50000000 1.0
Fe Fe4 1 0.50000000 0.00000000 0.76526700 1.0
Fe Fe5 1 0.50000000 0.00000000 0.23473300 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe8 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe10 1 0.50000000 0.86017000 0.50000000 1.0
Fe Fe11 1 0.50000000 0.13983000 0.50000000 1.0
Fe Fe12 1 0.50000000 0.77532200 0.00000000 1.0
Fe Fe13 1 0.50000000 0.22467800 0.00000000 1.0
Fe Fe14 1 0.00000000 0.50000000 0.26526700 1.0
Fe Fe15 1 0.00000000 0.50000000 0.73473300 1.0
Fe Fe16 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe17 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe18 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe19 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe20 1 0.00000000 0.36017000 0.00000000 1.0
Fe Fe21 1 0.00000000 0.63983000 0.00000000 1.0
Re Re22 1 0.00000000 0.00000000 0.35899300 1.0
Re Re23 1 0.00000000 0.00000000 0.64100700 1.0
Re Re24 1 0.50000000 0.50000000 0.85899300 1.0
Re Re25 1 0.50000000 0.50000000 0.14100700 1.0
| [
[
0,
0,
0
],
[
3.830162215975415,
4.74767641337966,
3.1058314372982623
],
[
2.6644673735053566,
1.3758134571253173,
6.153413969457213
],
[
4.836458134009784,
4.6861047227317325,
7.034667401750155
],
[
1.6581714554709874,
1.4373851477732449,
... | [
[
4.377663196548027,
0,
1.6744466149665413
],
[
2.1169663929327442,
6.123489870504978,
1.025110065438719
],
[
0,
0,
6.559688726350215
]
] | [
60,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
75,
75
] | [
1,
1,
1
] | 0.005385 | 0 | 0.008277 | 71 | 71 | [
"Fe",
"Nd",
"Re"
] |
mp-1283849 | mp-1283849 | SrCoO3 | # generated using pymatgen
data_SrCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89993801
_cell_length_b 5.52610245
_cell_length_c 5.52632307
_cell_angle_alpha 90.00972117
_cell_angle_beta 90.00380851
_cell_angle_gamma 90.00525125
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCoO3
_chemical_formula_sum 'Sr2 Co2 O6'
_cell_volume 119.10031140
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.00000000 1
Sr Sr1 1 0.50000000 0.00000000 0.50000000 1
Co Co2 1 0.00000000 0.49999900 0.50000100 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.00002800 0.27059900 0.27073400 1
O O5 1 0.99997200 0.72940100 0.72926700 1
O O6 1 0.00003100 0.22948700 0.77064400 1
O O7 1 0.99996900 0.77051300 0.22935500 1
O O8 1 0.50000000 0.00000000 0.00000000 1
O O9 1 0.50000000 0.50000000 0.49999900 1
| # generated using pymatgen
data_SrCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52621276
_cell_length_b 5.52621276
_cell_length_c 3.89993801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCoO3
_chemical_formula_sum 'Sr2 Co2 O6'
_cell_volume 119.10031401
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1.0
Co Co2 1 0.00000000 0.50000000 0.00000000 1.0
Co Co3 1 0.50000000 0.00000000 0.00000000 1.0
O O4 1 0.77066650 0.27066650 0.00000000 1.0
O O5 1 0.22933350 0.72933350 0.00000000 1.0
O O6 1 0.27066650 0.22933350 0.00000000 1.0
O O7 1 0.72933350 0.77066650 0.00000000 1.0
O O8 1 0.50000000 0.00000000 0.50000000 1.0
O O9 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
1.9502222699258933,
2.7630511736227485,
5.526662250551577
],
[
1.9499690006921295,
0,
2.76303191853413
],
[
0.00025326872722534116,
2.7630456475204013,
2.763624804756783
],
[
0,
0,
0
],
[
3.899965871922995,
1.4953577690622841,
4.030154006... | [
[
3.899938001384259,
0,
-0.00025923293174036593
],
[
0.0005065384675276174,
5.526102347245497,
0.000937594034894361
],
[
0,
0,
5.52632307
]
] | [
38,
38,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.98714 | 0 | 0.018287 | 127 | 127 | [
"Co",
"O",
"Sr"
] |
mp-246 | mp-246 | TiF3 | # generated using pymatgen
data_TiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95048200
_cell_length_b 3.95048200
_cell_length_c 3.95048200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiF3
_chemical_formula_sum 'Ti1 F3'
_cell_volume 61.65243897
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
F F1 1 0.00000000 0.00000000 0.50000000 1
F F2 1 0.00000000 0.50000000 0.00000000 1
F F3 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_TiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95048200
_cell_length_b 3.95048200
_cell_length_c 3.95048200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiF3
_chemical_formula_sum 'Ti1 F3'
_cell_volume 61.65243897
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
F F1 1 0.00000000 0.00000000 0.50000000 1.0
F F2 1 0.00000000 0.50000000 0.00000000 1.0
F F3 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
0,
0,
1.975241
],
[
-1.2094862840973086e-16,
1.975241,
1.2094862840973086e-16
],
[
1.975241,
0,
1.2094862840973086e-16
]
] | [
[
3.950482,
0,
2.418972568194617e-16
],
[
-2.418972568194617e-16,
3.950482,
2.418972568194617e-16
],
[
0,
0,
3.950482
]
] | [
22,
9,
9,
9
] | [
1,
1,
1
] | -3.671324 | 0 | 0 | 221 | 221 | [
"Ti",
"F"
] |
mp-722515 | mp-722515 | NaCu2H2(SeO5)2 | # generated using pymatgen
data_NaCu2H2(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68401194
_cell_length_b 5.68401194
_cell_length_c 7.92609044
_cell_angle_alpha 64.76504146
_cell_angle_beta 64.76504146
_cell_angle_gamma 68.06452382
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu2H2(SeO5)2
_chemical_formula_sum 'Na1 Cu2 H2 Se2 O10'
_cell_volume 203.69408929
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
H H3 1 0.71131600 0.71131600 0.79632800 1
H H4 1 0.28868400 0.28868400 0.20367200 1
Se Se5 1 0.08447500 0.08447500 0.70052900 1
Se Se6 1 0.91552500 0.91552500 0.29947100 1
O O7 1 0.18286600 0.18286600 0.82575100 1
O O8 1 0.81713400 0.81713400 0.17424900 1
O O9 1 0.22670600 0.22670600 0.46354000 1
O O10 1 0.77329400 0.77329400 0.53646000 1
O O11 1 0.74359800 0.18505400 0.75208700 1
O O12 1 0.18505400 0.74359800 0.75208700 1
O O13 1 0.25640200 0.81494600 0.24791300 1
O O14 1 0.81494600 0.25640200 0.24791300 1
O O15 1 0.67602400 0.67602400 0.93829500 1
O O16 1 0.32397600 0.32397600 0.06170500 1
| # generated using pymatgen
data_NaCu2H2(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42093800
_cell_length_b 6.36222400
_cell_length_c 7.92609044
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.96029275
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu2H2(SeO5)2
_chemical_formula_sum 'Na2 Cu4 H4 Se4 O20'
_cell_volume 407.38817818
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.00000000 1.0
Cu Cu3 1 0.75000000 0.75000000 0.00000000 1.0
Cu Cu4 1 0.75000000 0.25000000 0.00000000 1.0
Cu Cu5 1 0.25000000 0.25000000 0.00000000 1.0
H H6 1 0.78868400 0.50000000 0.79632800 1.0
H H7 1 0.71131600 0.00000000 0.20367200 1.0
H H8 1 0.28868400 0.00000000 0.79632800 1.0
H H9 1 0.21131600 0.50000000 0.20367200 1.0
Se Se10 1 0.91552500 0.00000000 0.70052900 1.0
Se Se11 1 0.58447500 0.50000000 0.29947100 1.0
Se Se12 1 0.41552500 0.50000000 0.70052900 1.0
Se Se13 1 0.08447500 0.00000000 0.29947100 1.0
O O14 1 0.31713400 0.50000000 0.82575100 1.0
O O15 1 0.18286600 0.00000000 0.17424900 1.0
O O16 1 0.77329400 0.00000000 0.46354000 1.0
O O17 1 0.72670600 0.50000000 0.53646000 1.0
O O18 1 0.53567400 0.72072800 0.75208700 1.0
O O19 1 0.03567400 0.77927200 0.75208700 1.0
O O20 1 0.96432600 0.77927200 0.24791300 1.0
O O21 1 0.46432600 0.72072800 0.24791300 1.0
O O22 1 0.82397600 0.50000000 0.93829500 1.0
O O23 1 0.67602400 0.00000000 0.06170500 1.0
O O24 1 0.81713400 0.00000000 0.82575100 1.0
O O25 1 0.68286600 0.50000000 0.17424900 1.0
O O26 1 0.27329400 0.50000000 0.46354000 1.0
O O27 1 0.22670600 0.00000000 0.53646000 1.0
O O28 1 0.03567400 0.22072800 0.75208700 1.0
O O29 1 0.53567400 0.27927200 0.75208700 1.0
O O30 1 0.46432600 0.27927200 0.24791300 1.0
O O31 1 0.96432600 0.22072800 0.24791300 1.0
O O32 1 0.32397600 0.00000000 0.93829500 1.0
O O33 1 0.17602400 0.50000000 0.06170500 1.0
| [
[
4.143742885784717,
2.4991575684304514,
1.5520332824737104
],
[
0.17058252129708862,
4.998315136860903,
5.7134463815626635
],
[
4.143742885784718,
2.4991575684304514,
5.317559591169282
],
[
2.0151692343317578,
1.4429336069695538,
4.840478959360645
],
... | [
[
5.411268833514898,
0,
-1.739586544410162
],
[
-2.53505189546036,
4.998315136860903,
-0.9478129636233985
],
[
0,
0,
7.531052617391143
]
] | [
11,
29,
29,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.191885 | 0 | 0.005771 | 12 | 12 | [
"Cu",
"H",
"Na",
"O",
"Se"
] |
mp-979040 | mp-979040 | TmAl3 | # generated using pymatgen
data_TmAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16888601
_cell_length_b 6.16888601
_cell_length_c 4.64052500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000010
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAl3
_chemical_formula_sum 'Tm2 Al6'
_cell_volume 152.93653224
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Tm Tm1 1 0.66666700 0.33333300 0.25000000 1
Al Al2 1 0.85083800 0.70167700 0.75000000 1
Al Al3 1 0.29832300 0.14916200 0.75000000 1
Al Al4 1 0.85083800 0.14916200 0.75000000 1
Al Al5 1 0.14916200 0.29832300 0.25000000 1
Al Al6 1 0.70167700 0.85083800 0.25000000 1
Al Al7 1 0.14916200 0.85083800 0.25000000 1
| # generated using pymatgen
data_TmAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16888601
_cell_length_b 6.16888601
_cell_length_c 4.64052500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAl3
_chemical_formula_sum 'Tm2 Al6'
_cell_volume 152.93653242
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.33333333 0.66666667 0.75000000 1.0
Tm Tm1 1 0.66666667 0.33333333 0.25000000 1.0
Al Al2 1 0.85083850 0.70167700 0.75000000 1.0
Al Al3 1 0.29832300 0.14916150 0.75000000 1.0
Al Al4 1 0.85083850 0.14916150 0.75000000 1.0
Al Al5 1 0.14916150 0.29832300 0.25000000 1.0
Al Al6 1 0.70167700 0.85083850 0.25000000 1.0
Al Al7 1 0.14916150 0.85083850 0.25000000 1.0
| [
[
1.1601312500000014,
3.561607994884704,
6.216176449959013e-9
],
[
3.480393750000001,
1.780803997442352,
3.0844430081080882
],
[
1.1601312500000003,
0.7968848575994883,
4.788647117741405
],
[
1.1601312500000018,
3.7486476195400713,
3.084446095985628
],
... | [
[
4.640525,
0,
2.841502043806636e-16
],
[
2.0453791330595326e-15,
5.342411992327055,
-3.084442995675734
],
[
0,
0,
6.16888601
]
] | [
69,
69,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.401484 | 0 | 0.012297 | 194 | 194 | [
"Al",
"Tm"
] |
mp-568864 | mp-568864 | RbCrCl3 | # generated using pymatgen
data_RbCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18530351
_cell_length_b 7.18530351
_cell_length_c 12.82195607
_cell_angle_alpha 87.60145923
_cell_angle_beta 87.60145923
_cell_angle_gamma 59.62082835
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCrCl3
_chemical_formula_sum 'Rb4 Cr4 Cl12'
_cell_volume 570.42340554
_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 0.32030200 0.34159200 0.12002500 1
Rb Rb1 1 0.29126100 0.38178800 0.62290200 1
Rb Rb2 1 0.61821200 0.70873900 0.37709800 1
Rb Rb3 1 0.65840800 0.67969800 0.87997500 1
Cr Cr4 1 0.00814200 0.99185800 0.00000000 1
Cr Cr5 1 0.96862500 0.02605200 0.25032700 1
Cr Cr6 1 0.97394800 0.03137500 0.74967300 1
Cr Cr7 1 0.94021200 0.05978800 0.50000000 1
Cl Cl8 1 0.82007600 0.84907800 0.15830100 1
Cl Cl9 1 0.69439800 0.15905000 0.88903200 1
Cl Cl10 1 0.15092200 0.17992400 0.84169900 1
Cl Cl11 1 0.16072500 0.68159000 0.89343600 1
Cl Cl12 1 0.25311900 0.90076600 0.61055800 1
Cl Cl13 1 0.79616400 0.88286000 0.66069700 1
Cl Cl14 1 0.09923400 0.74688100 0.38944200 1
Cl Cl15 1 0.11714000 0.20383600 0.33930300 1
Cl Cl16 1 0.79333800 0.37828700 0.60194800 1
Cl Cl17 1 0.84095000 0.30560200 0.11096800 1
Cl Cl18 1 0.62171300 0.20666200 0.39805200 1
Cl Cl19 1 0.31841000 0.83927500 0.10656400 1
| # generated using pymatgen
data_RbCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.46901800
_cell_length_b 7.14408400
_cell_length_c 12.82195607
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.76459580
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCrCl3
_chemical_formula_sum 'Rb8 Cr8 Cl24'
_cell_volume 1140.84681164
_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
Rb Rb0 1 0.83094700 0.51064500 0.87997500 1.0
Rb Rb1 1 0.83652450 0.54526350 0.37709800 1.0
Rb Rb2 1 0.66347550 0.04526350 0.62290200 1.0
Rb Rb3 1 0.66905300 0.01064500 0.12002500 1.0
Rb Rb4 1 0.33094700 0.01064500 0.87997500 1.0
Rb Rb5 1 0.33652450 0.04526350 0.37709800 1.0
Rb Rb6 1 0.16347550 0.54526350 0.62290200 1.0
Rb Rb7 1 0.16905300 0.51064500 0.12002500 1.0
Cr Cr8 1 0.00000000 0.99185800 0.00000000 1.0
Cr Cr9 1 0.99733850 0.02871350 0.74967300 1.0
Cr Cr10 1 0.50266150 0.52871350 0.25032700 1.0
Cr Cr11 1 0.00000000 0.05978800 0.50000000 1.0
Cr Cr12 1 0.50000000 0.49185800 0.00000000 1.0
Cr Cr13 1 0.49733850 0.52871350 0.74967300 1.0
Cr Cr14 1 0.00266150 0.02871350 0.25032700 1.0
Cr Cr15 1 0.50000000 0.55978800 0.50000000 1.0
Cl Cl16 1 0.83457700 0.01450100 0.84169900 1.0
Cl Cl17 1 0.92672400 0.23232600 0.11096800 1.0
Cl Cl18 1 0.66542300 0.51450100 0.15830100 1.0
Cl Cl19 1 0.92115750 0.76043250 0.10656400 1.0
Cl Cl20 1 0.57694250 0.32382350 0.38944200 1.0
Cl Cl21 1 0.83951200 0.04334800 0.33930300 1.0
Cl Cl22 1 0.92305750 0.82382350 0.61055800 1.0
Cl Cl23 1 0.66048800 0.54334800 0.66069700 1.0
Cl Cl24 1 0.58581250 0.79247450 0.39805200 1.0
Cl Cl25 1 0.57327600 0.73232600 0.88903200 1.0
Cl Cl26 1 0.91418750 0.29247450 0.60194800 1.0
Cl Cl27 1 0.57884250 0.26043250 0.89343600 1.0
Cl Cl28 1 0.33457700 0.51450100 0.84169900 1.0
Cl Cl29 1 0.42672400 0.73232600 0.11096800 1.0
Cl Cl30 1 0.16542300 0.01450100 0.15830100 1.0
Cl Cl31 1 0.42115750 0.26043250 0.10656400 1.0
Cl Cl32 1 0.07694250 0.82382350 0.38944200 1.0
Cl Cl33 1 0.33951200 0.54334800 0.33930300 1.0
Cl Cl34 1 0.42305750 0.32382350 0.61055800 1.0
Cl Cl35 1 0.16048800 0.04334800 0.66069700 1.0
Cl Cl36 1 0.08581250 0.29247450 0.39805200 1.0
Cl Cl37 1 0.07327600 0.23232600 0.88903200 1.0
Cl Cl38 1 0.41418750 0.79247450 0.60194800 1.0
Cl Cl39 1 0.07884250 0.76043250 0.89343600 1.0
| [
[
3.6480907743290203,
2.1054715536386355,
1.437284624281636
],
[
3.8954082462931234,
2.036006548046191,
7.888505807279991
],
[
0.3233662461472098,
4.191246306498346,
4.6327438185276115
],
[
0.07604877418310663,
4.121781300905902,
11.083965001525966
],
... | [
[
7.144084000291827,
0,
4.3744898018986026e-16
],
[
-3.5720420001459137,
6.227252854544536,
-0.3007064441923964
],
[
0,
0,
12.82195607
]
] | [
37,
37,
37,
37,
24,
24,
24,
24,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.738009 | 0.4181 | 0.021572 | 5 | 5 | [
"Cl",
"Cr",
"Rb"
] |
mp-862369 | mp-862369 | Sc2IrRu | # generated using pymatgen
data_Sc2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55530351
_cell_length_b 4.55530351
_cell_length_c 4.55530351
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2IrRu
_chemical_formula_sum 'Sc2 Ir1 Ru1'
_cell_volume 66.84007928
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Sc2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44217200
_cell_length_b 6.44217200
_cell_length_c 6.44217200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2IrRu
_chemical_formula_sum 'Sc8 Ir4 Ru4'
_cell_volume 267.36031770
_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
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 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
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.9450085616084203,
2.789542305752303,
6.832955265
],
[
1.3150028538694736,
0.9298474352507686,
2.2776517550000013
],
[
2.630005707738947,
1.8596948705015364,
4.555303510000001
],
[
0,
0,
0
]
] | [
[
3.9450085616084203,
0,
2.2776517550000004
],
[
1.3150028538694727,
3.7193897410030696,
2.2776517550000004
],
[
0,
0,
4.555303509999999
]
] | [
21,
21,
77,
44
] | [
1,
1,
1
] | -0.844102 | 0 | 0 | 225 | 225 | [
"Sc",
"Ir",
"Ru"
] |
mp-1206878 | mp-1206878 | Tb3GaC | # generated using pymatgen
data_Tb3GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88589900
_cell_length_b 4.88589900
_cell_length_c 4.88589900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3GaC
_chemical_formula_sum 'Tb3 Ga1 C1'
_cell_volume 116.63622509
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.00000000 0.00000000 1
Tb Tb1 1 0.00000000 0.50000000 0.00000000 1
Tb Tb2 1 0.00000000 0.00000000 0.50000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
C C4 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tb3GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88589900
_cell_length_b 4.88589900
_cell_length_c 4.88589900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3GaC
_chemical_formula_sum 'Tb3 Ga1 C1'
_cell_volume 116.63622509
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.00000000 1.0
Tb Tb2 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.4429495,
0,
1.4958751428268134e-16
],
[
-1.4958751428268134e-16,
2.4429495,
1.4958751428268134e-16
],
[
0,
0,
2.4429495
],
[
2.4429495,
2.4429495,
2.4429495000000006
],
[
0,
0,
0
]
] | [
[
4.885899,
0,
2.991750285653627e-16
],
[
-2.991750285653627e-16,
4.885899,
2.991750285653627e-16
],
[
0,
0,
4.885899
]
] | [
65,
65,
65,
31,
6
] | [
1,
1,
1
] | -0.416939 | 0.0116 | 0 | 221 | 221 | [
"C",
"Ga",
"Tb"
] |
mp-1202146 | mp-1202146 | TbAs2Au | # generated using pymatgen
data_TbAs2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02588606
_cell_length_b 4.02588606
_cell_length_c 20.62030900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.79997911
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAs2Au
_chemical_formula_sum 'Tb4 As8 Au4'
_cell_volume 334.20695413
_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 0.23481800 0.73481800 0.61612600 1
Tb Tb1 1 0.76518200 0.26518200 0.38387400 1
Tb Tb2 1 0.73481800 0.23481800 0.88387400 1
Tb Tb3 1 0.26518200 0.76518200 0.11612600 1
As As4 1 0.73681000 0.23681000 0.65266200 1
As As5 1 0.26319000 0.76319000 0.34733800 1
As As6 1 0.23681000 0.73681000 0.84733800 1
As As7 1 0.76319000 0.26319000 0.15266200 1
As As8 1 0.26878900 0.23121100 0.50000000 1
As As9 1 0.23121100 0.26878900 0.00000000 1
As As10 1 0.73121100 0.76878900 0.50000000 1
As As11 1 0.76878900 0.73121100 0.00000000 1
Au Au12 1 0.19681900 0.19681900 0.75000000 1
Au Au13 1 0.30318100 0.30318100 0.25000000 1
Au Au14 1 0.80318100 0.80318100 0.25000000 1
Au Au15 1 0.69681900 0.69681900 0.75000000 1
| # generated using pymatgen
data_TbAs2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68351599
_cell_length_b 5.70339199
_cell_length_c 20.62030900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAs2Au
_chemical_formula_sum 'Tb8 As16 Au8'
_cell_volume 668.41390666
_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
Tb Tb0 1 0.00000000 0.73481800 0.61612600 1.0
Tb Tb1 1 0.50000000 0.76518200 0.38387400 1.0
Tb Tb2 1 0.50000000 0.73481800 0.88387400 1.0
Tb Tb3 1 0.00000000 0.76518200 0.11612600 1.0
Tb Tb4 1 0.50000000 0.23481800 0.61612600 1.0
Tb Tb5 1 0.00000000 0.26518200 0.38387400 1.0
Tb Tb6 1 0.00000000 0.23481800 0.88387400 1.0
Tb Tb7 1 0.50000000 0.26518200 0.11612600 1.0
As As8 1 0.50000000 0.73681000 0.65266200 1.0
As As9 1 0.00000000 0.76319000 0.34733800 1.0
As As10 1 0.00000000 0.73681000 0.84733800 1.0
As As11 1 0.50000000 0.76319000 0.15266200 1.0
As As12 1 0.26878900 0.50000000 0.50000000 1.0
As As13 1 0.23121100 0.50000000 0.00000000 1.0
As As14 1 0.23121100 0.00000000 0.50000000 1.0
As As15 1 0.26878900 0.00000000 0.00000000 1.0
As As16 1 0.00000000 0.23681000 0.65266200 1.0
As As17 1 0.50000000 0.26319000 0.34733800 1.0
As As18 1 0.50000000 0.23681000 0.84733800 1.0
As As19 1 0.00000000 0.26319000 0.15266200 1.0
As As20 1 0.76878900 0.00000000 0.50000000 1.0
As As21 1 0.73121100 0.00000000 0.00000000 1.0
As As22 1 0.73121100 0.50000000 0.50000000 1.0
As As23 1 0.76878900 0.50000000 0.00000000 1.0
Au Au24 1 0.25000000 0.44681900 0.75000000 1.0
Au Au25 1 0.25000000 0.55318100 0.25000000 1.0
Au Au26 1 0.25000000 0.05318100 0.25000000 1.0
Au Au27 1 0.25000000 0.94681900 0.75000000 1.0
Au Au28 1 0.75000000 0.94681900 0.75000000 1.0
Au Au29 1 0.75000000 0.05318100 0.25000000 1.0
Au Au30 1 0.75000000 0.55318100 0.25000000 1.0
Au Au31 1 0.75000000 0.44681900 0.75000000 1.0
| [
[
1.0783467160844726,
3.08051677556541,
7.915600497066001
],
[
2.961593776614614,
0.9453447522350477,
12.704708502933999
],
[
3.08426252973493,
1.067586011665181,
2.394554002933999
],
[
0.955677962964157,
2.9582755161352763,
18.225754997066
],
[
3.... | [
[
4.02588606,
0,
2.465144238555475e-16
],
[
0.014054432699086706,
4.0258615278004575,
2.465144238555475e-16
],
[
0,
0,
20.620309
]
] | [
65,
65,
65,
65,
33,
33,
33,
33,
33,
33,
33,
33,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.741097 | 0 | 0.024486 | 64 | 64 | [
"As",
"Au",
"Tb"
] |
mp-23037 | mp-23037 | CsPbCl3 | # generated using pymatgen
data_CsPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73392400
_cell_length_b 5.73392400
_cell_length_c 5.73392400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPbCl3
_chemical_formula_sum 'Cs1 Pb1 Cl3'
_cell_volume 188.51929065
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.50000000 0.50000000 0.50000000 1
Cl Cl2 1 0.00000000 0.50000000 0.50000000 1
Cl Cl3 1 0.50000000 0.00000000 0.50000000 1
Cl Cl4 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_CsPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73392400
_cell_length_b 5.73392400
_cell_length_c 5.73392400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPbCl3
_chemical_formula_sum 'Cs1 Pb1 Cl3'
_cell_volume 188.51929065
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb1 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl2 1 0.00000000 0.50000000 0.50000000 1.0
Cl Cl3 1 0.50000000 0.00000000 0.50000000 1.0
Cl Cl4 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.866962,
2.866962,
2.8669620000000005
],
[
-1.755507918288547e-16,
2.866962,
2.866962
],
[
2.866962,
0,
2.866962
],
[
2.866962,
2.866962,
3.511015836577094e-16
]
] | [
[
5.733924,
0,
3.511015836577094e-16
],
[
-3.511015836577094e-16,
5.733924,
3.511015836577094e-16
],
[
0,
0,
5.733924
]
] | [
55,
82,
17,
17,
17
] | [
1,
1,
1
] | -1.881022 | 2.3955 | 0.008291 | 221 | 221 | [
"Cs",
"Pb",
"Cl"
] |
mp-10374 | mp-10374 | Cr3PtN | # generated using pymatgen
data_Cr3PtN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84044000
_cell_length_b 3.84044000
_cell_length_c 3.84044000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3PtN
_chemical_formula_sum 'Cr3 Pt1 N1'
_cell_volume 56.64257042
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.00000000 0.50000000 1
Cr Cr1 1 0.00000000 0.50000000 0.50000000 1
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Cr3PtN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84044000
_cell_length_b 3.84044000
_cell_length_c 3.84044000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3PtN
_chemical_formula_sum 'Cr3 Pt1 N1'
_cell_volume 56.64257042
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr1 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
1.92022,
0,
1.9202200000000003
],
[
-1.1757956383293653e-16,
1.92022,
1.9202200000000003
],
[
1.9202199999999998,
1.92022,
2.3515912766587306e-16
],
[
0,
0,
0
],
[
1.9202199999999998,
1.92022,
1.9202200000000003
]
] | [
[
3.84044,
0,
2.3515912766587306e-16
],
[
-2.3515912766587306e-16,
3.84044,
2.3515912766587306e-16
],
[
0,
0,
3.84044
]
] | [
24,
24,
24,
78,
7
] | [
1,
1,
1
] | -0.392278 | 0 | 0 | 221 | 221 | [
"Cr",
"Pt",
"N"
] |
mp-9952 | mp-9952 | Hf5ZnSb3 | # generated using pymatgen
data_Hf5ZnSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60098208
_cell_length_b 8.60098208
_cell_length_c 5.78670800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000060
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5ZnSb3
_chemical_formula_sum 'Hf10 Zn2 Sb6'
_cell_volume 370.73047084
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73088800 0.73088800 0.25000000 1
Hf Hf1 1 0.73088800 0.00000000 0.75000000 1
Hf Hf2 1 0.00000000 0.26911200 0.25000000 1
Hf Hf3 1 0.00000000 0.73088800 0.75000000 1
Hf Hf4 1 0.26911200 0.26911200 0.75000000 1
Hf Hf5 1 0.26911200 0.00000000 0.25000000 1
Hf Hf6 1 0.33333300 0.66666700 0.50000000 1
Hf Hf7 1 0.66666700 0.33333300 0.00000000 1
Hf Hf8 1 0.66666700 0.33333300 0.50000000 1
Hf Hf9 1 0.33333300 0.66666700 0.00000000 1
Zn Zn10 1 0.00000000 0.00000000 0.00000000 1
Zn Zn11 1 0.00000000 0.00000000 0.50000000 1
Sb Sb12 1 0.38604100 0.00000000 0.75000000 1
Sb Sb13 1 0.38604100 0.38604100 0.25000000 1
Sb Sb14 1 0.00000000 0.61395900 0.25000000 1
Sb Sb15 1 0.00000000 0.38604100 0.75000000 1
Sb Sb16 1 0.61395900 0.61395900 0.75000000 1
Sb Sb17 1 0.61395900 0.00000000 0.25000000 1
| # generated using pymatgen
data_Hf5ZnSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60098208
_cell_length_b 8.60098208
_cell_length_c 5.78670800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5ZnSb3
_chemical_formula_sum 'Hf10 Zn2 Sb6'
_cell_volume 370.73047323
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73088800 0.73088800 0.25000000 1.0
Hf Hf1 1 0.73088800 0.00000000 0.75000000 1.0
Hf Hf2 1 0.00000000 0.26911200 0.25000000 1.0
Hf Hf3 1 0.00000000 0.73088800 0.75000000 1.0
Hf Hf4 1 0.26911200 0.26911200 0.75000000 1.0
Hf Hf5 1 0.26911200 0.00000000 0.25000000 1.0
Hf Hf6 1 0.33333333 0.66666667 0.50000000 1.0
Hf Hf7 1 0.66666667 0.33333333 0.00000000 1.0
Hf Hf8 1 0.66666667 0.33333333 0.50000000 1.0
Hf Hf9 1 0.33333333 0.66666667 0.00000000 1.0
Zn Zn10 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn11 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb12 1 0.38604100 0.00000000 0.75000000 1.0
Sb Sb13 1 0.38604100 0.38604100 0.25000000 1.0
Sb Sb14 1 0.00000000 0.61395900 0.25000000 1.0
Sb Sb15 1 0.00000000 0.38604100 0.75000000 1.0
Sb Sb16 1 0.61395900 0.61395900 0.75000000 1.0
Sb Sb17 1 0.61395900 0.00000000 0.25000000 1.0
| [
[
4.340031000000001,
2.0045261940966608,
7.44366835623487
],
[
1.4466770000000007,
2.0045261940966608,
1.157313765747829
],
[
4.340031000000002,
7.448668933740084,
-1.9858634724847604
],
[
1.446677,
1.6561415914737908e-16,
6.286354590487041
],
[
1.... | [
[
5.786708,
0,
3.543336714900191e-16
],
[
2.8517740728386862e-15,
7.448668933740084,
-4.3004909619977205
],
[
0,
0,
8.60098208
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
30,
30,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.560934 | 0 | 0 | 193 | 193 | [
"Hf",
"Sb",
"Zn"
] |
mp-973141 | mp-973141 | ScCdCu2 | # generated using pymatgen
data_ScCdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51839395
_cell_length_b 4.51839395
_cell_length_c 4.51839395
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCdCu2
_chemical_formula_sum 'Sc1 Cd1 Cu2'
_cell_volume 65.22848353
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_ScCdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38997400
_cell_length_b 6.38997400
_cell_length_c 6.38997400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCdCu2
_chemical_formula_sum 'Sc4 Cd4 Cu8'
_cell_volume 260.91393463
_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
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.608695963337276,
1.844626605729762,
4.518393949999999
],
[
1.304347981668638,
0.922313302864881,
2.259196974999999
],
[
3.913043945005914,
2.766939908594642,
6.777590924999999
]
] | [
[
3.913043945005915,
0,
2.2591969749999996
],
[
1.3043479816686372,
3.6892532114595222,
2.259196975
],
[
0,
0,
4.518393949999999
]
] | [
21,
48,
29,
29
] | [
1,
1,
1
] | -0.197978 | 0 | 0.003249 | 225 | 225 | [
"Sc",
"Cd",
"Cu"
] |
mp-1222536 | mp-1222536 | Li3Mg5Bi3Pb | # generated using pymatgen
data_Li3Mg5Bi3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.92388381
_cell_length_b 15.92388381
_cell_length_c 15.92388361
_cell_angle_alpha 17.67453785
_cell_angle_beta 17.67453785
_cell_angle_gamma 17.67453660
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mg5Bi3Pb
_chemical_formula_sum 'Li3 Mg5 Bi3 Pb1'
_cell_volume 324.89166948
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37507100 0.37507100 0.37507100 1
Li Li1 1 0.12514300 0.12514300 0.12514300 1
Li Li2 1 0.87502200 0.87502200 0.87502200 1
Mg Mg3 1 0.49952300 0.49952300 0.49952300 1
Mg Mg4 1 0.25044500 0.25044500 0.25044500 1
Mg Mg5 1 0.00005500 0.00005500 0.00005500 1
Mg Mg6 1 0.74980300 0.74980300 0.74980300 1
Mg Mg7 1 0.62555700 0.62555700 0.62555700 1
Bi Bi8 1 0.06252100 0.06252100 0.06252100 1
Bi Bi9 1 0.81259300 0.81259300 0.81259300 1
Bi Bi10 1 0.56191600 0.56191600 0.56191600 1
Pb Pb11 1 0.31235100 0.31235100 0.31235100 1
| # generated using pymatgen
data_Li3Mg5Bi3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89272816
_cell_length_b 4.89272816
_cell_length_c 47.01397976
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mg5Bi3Pb
_chemical_formula_sum 'Li9 Mg15 Bi9 Pb3'
_cell_volume 974.67498777
_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 0.33333333 0.66666667 0.29159567 1.0
Li Li1 1 0.66666667 0.33333333 0.20819033 1.0
Li Li2 1 0.00000000 0.00000000 0.12497800 1.0
Li Li3 1 0.00000000 0.00000000 0.62492900 1.0
Li Li4 1 0.33333333 0.66666667 0.54152367 1.0
Li Li5 1 0.66666667 0.33333333 0.45831133 1.0
Li Li6 1 0.66666667 0.33333333 0.95826233 1.0
Li Li7 1 0.00000000 0.00000000 0.87485700 1.0
Li Li8 1 0.33333333 0.66666667 0.79164467 1.0
Mg Mg9 1 0.33333333 0.66666667 0.16714367 1.0
Mg Mg10 1 0.66666667 0.33333333 0.08288833 1.0
Mg Mg11 1 0.66666667 0.33333333 0.33327833 1.0
Mg Mg12 1 0.00000000 0.00000000 0.25019700 1.0
Mg Mg13 1 0.33333333 0.66666667 0.04110967 1.0
Mg Mg14 1 0.00000000 0.00000000 0.50047700 1.0
Mg Mg15 1 0.33333333 0.66666667 0.41622167 1.0
Mg Mg16 1 0.33333333 0.66666667 0.66661167 1.0
Mg Mg17 1 0.66666667 0.33333333 0.58353033 1.0
Mg Mg18 1 0.00000000 0.00000000 0.37444300 1.0
Mg Mg19 1 0.66666667 0.33333333 0.83381033 1.0
Mg Mg20 1 0.00000000 0.00000000 0.74955500 1.0
Mg Mg21 1 0.00000000 0.00000000 0.99994500 1.0
Mg Mg22 1 0.33333333 0.66666667 0.91686367 1.0
Mg Mg23 1 0.66666667 0.33333333 0.70777633 1.0
Bi Bi24 1 0.66666667 0.33333333 0.27081233 1.0
Bi Bi25 1 0.00000000 0.00000000 0.18740700 1.0
Bi Bi26 1 0.33333333 0.66666667 0.10475067 1.0
Bi Bi27 1 0.33333333 0.66666667 0.60414567 1.0
Bi Bi28 1 0.66666667 0.33333333 0.52074033 1.0
Bi Bi29 1 0.00000000 0.00000000 0.43808400 1.0
Bi Bi30 1 0.00000000 0.00000000 0.93747900 1.0
Bi Bi31 1 0.33333333 0.66666667 0.85407367 1.0
Bi Bi32 1 0.66666667 0.33333333 0.77141733 1.0
Pb Pb33 1 0.66666667 0.33333333 0.02098233 1.0
Pb Pb34 1 0.33333333 0.66666667 0.35431567 1.0
Pb Pb35 1 0.00000000 0.00000000 0.68764900 1.0
| [
[
2.6980866882312995,
1.5828452896185352,
14.493860257039382
],
[
0.9002206580229598,
0.5281186977365149,
10.133726602218058
],
[
6.294502134554599,
3.6926993849500214,
7.285848465797686
],
[
3.593336612975579,
2.1080478832170964,
8.735674661900394
],
... | [
[
4.834645104297894,
0,
0.7516628658284844
],
[
2.3588907548629034,
4.220121762595709,
0.7516628658284844
],
[
0,
0,
15.92388361
]
] | [
3,
3,
3,
12,
12,
12,
12,
12,
83,
83,
83,
82
] | [
1,
1,
1
] | -0.292172 | 0.2008 | 0.027028 | 160 | 160 | [
"Bi",
"Li",
"Mg",
"Pb"
] |
mp-1114365 | mp-1114365 | Rb2NaIrF6 | # generated using pymatgen
data_Rb2NaIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14864419
_cell_length_b 6.14864419
_cell_length_c 6.14864419
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaIrF6
_chemical_formula_sum 'Rb2 Na1 Ir1 F6'
_cell_volume 164.37020152
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.23499200 0.23499200 0.76500800 1
F F5 1 0.23499200 0.76500800 0.76500800 1
F F6 1 0.76500800 0.76500800 0.23499200 1
F F7 1 0.23499200 0.76500800 0.23499200 1
F F8 1 0.76500800 0.23499200 0.76500800 1
F F9 1 0.76500800 0.23499200 0.23499200 1
| # generated using pymatgen
data_Rb2NaIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69549600
_cell_length_b 8.69549600
_cell_length_c 8.69549600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaIrF6
_chemical_formula_sum 'Rb8 Na4 Ir4 F24'
_cell_volume 657.48080693
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.73499200 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.76500800 0.00000000 1.0
F F18 1 0.76500800 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73499200 1.0
F F20 1 0.00000000 0.50000000 0.26500800 1.0
F F21 1 0.00000000 0.23499200 0.00000000 1.0
F F22 1 0.73499200 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.26500800 0.50000000 1.0
F F24 1 0.76500800 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23499200 1.0
F F26 1 0.00000000 0.00000000 0.76500800 1.0
F F27 1 0.00000000 0.73499200 0.50000000 1.0
F F28 1 0.23499200 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.76500800 0.50000000 1.0
F F30 1 0.26500800 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23499200 1.0
F F32 1 0.50000000 0.50000000 0.76500800 1.0
F F33 1 0.50000000 0.23499200 0.50000000 1.0
F F34 1 0.23499200 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.26500800 0.00000000 1.0
F F36 1 0.26500800 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73499200 1.0
F F38 1 0.50000000 0.00000000 0.26500800 1.0
F F39 1 0.50000000 0.73499200 0.00000000 1.0
| [
[
5.324882067371593,
3.765260218857095,
9.222966284999998
],
[
1.7749606891238643,
1.255086739619031,
3.074322094999999
],
[
3.549921378247729,
2.510173479238063,
6.148644189999998
],
[
0,
0,
0
],
[
1.6684062490343807,
1.1797413724662207,
6... | [
[
5.324882067371592,
0,
3.074322094999999
],
[
1.7749606891238656,
5.020346958476127,
3.0743220949999985
],
[
0,
0,
6.14864419
]
] | [
37,
37,
11,
77,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.554708 | 2.4029 | 0 | 225 | 225 | [
"F",
"Ir",
"Na",
"Rb"
] |
mp-1217830 | mp-1217830 | TaTlWO6 | # generated using pymatgen
data_TaTlWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43074317
_cell_length_b 7.43074317
_cell_length_c 7.43074317
_cell_angle_alpha 120.19831661
_cell_angle_beta 119.89205311
_cell_angle_gamma 89.92196025
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTlWO6
_chemical_formula_sum 'Ta2 Tl2 W2 O12'
_cell_volume 289.92170104
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.99704100 0.49704100 1
Ta Ta1 1 0.00000000 0.99704100 0.99704100 1
Tl Tl2 1 0.09296700 0.27633600 0.68336900 1
Tl Tl3 1 0.90703300 0.59040200 0.18336900 1
W W4 1 0.50028200 0.49726100 0.49697900 1
W W5 1 0.49971800 0.99669700 0.99697900 1
O O6 1 0.55873800 0.30875700 0.25001900 1
O O7 1 0.18514800 0.93759000 0.25244200 1
O O8 1 0.19372700 0.94038000 0.87831500 1
O O9 1 0.56102000 0.31644400 0.62375800 1
O O10 1 0.56206600 0.94038000 0.24665300 1
O O11 1 0.19268600 0.31644400 0.25542400 1
O O12 1 0.44126200 0.69128100 0.75001900 1
O O13 1 0.81485200 0.06729400 0.75244200 1
O O14 1 0.80731400 0.06273800 0.12375800 1
O O15 1 0.43793400 0.68458800 0.37831500 1
O O16 1 0.43898000 0.06273800 0.75542400 1
O O17 1 0.80627300 0.68458800 0.74665300 1
| # generated using pymatgen
data_TaTlWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40845800
_cell_length_b 7.44286400
_cell_length_c 10.51581199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTlWO6
_chemical_formula_sum 'Ta4 Tl4 W4 O24'
_cell_volume 579.84340105
_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 0.00295900 0.50000000 0.00000000 1.0
Ta Ta1 1 0.00295900 0.00000000 0.00000000 1.0
Ta Ta2 1 0.50295900 0.00000000 0.50000000 1.0
Ta Ta3 1 0.50295900 0.50000000 0.50000000 1.0
Tl Tl4 1 0.56663100 0.75000000 0.84296700 1.0
Tl Tl5 1 0.56663100 0.25000000 0.15703300 1.0
Tl Tl6 1 0.06663100 0.25000000 0.34296700 1.0
Tl Tl7 1 0.06663100 0.75000000 0.65703300 1.0
W W8 1 0.25302100 0.25000000 0.75028200 1.0
W W9 1 0.25302100 0.75000000 0.24971800 1.0
W W10 1 0.75302100 0.75000000 0.25028200 1.0
W W11 1 0.75302100 0.25000000 0.74971800 1.0
O O12 1 0.49998100 0.25000000 0.80873800 1.0
O O13 1 0.99755800 0.75000000 0.93514800 1.0
O O14 1 0.68751600 0.43416900 0.62789600 1.0
O O15 1 0.81040900 0.56583300 0.12685300 1.0
O O16 1 0.18751600 0.56583100 0.12789600 1.0
O O17 1 0.31040900 0.43416700 0.62685300 1.0
O O18 1 0.49998100 0.75000000 0.19126200 1.0
O O19 1 0.99755800 0.25000000 0.06485200 1.0
O O20 1 0.31040900 0.56583300 0.37314700 1.0
O O21 1 0.18751600 0.43416900 0.87210400 1.0
O O22 1 0.81040900 0.43416700 0.87314700 1.0
O O23 1 0.68751600 0.56583100 0.37210400 1.0
O O24 1 0.99998100 0.75000000 0.30873800 1.0
O O25 1 0.49755800 0.25000000 0.43514800 1.0
O O26 1 0.18751600 0.93416900 0.12789600 1.0
O O27 1 0.31040900 0.06583300 0.62685300 1.0
O O28 1 0.68751600 0.06583100 0.62789600 1.0
O O29 1 0.81040900 0.93416700 0.12685300 1.0
O O30 1 0.99998100 0.25000000 0.69126200 1.0
O O31 1 0.49755800 0.75000000 0.56485200 1.0
O O32 1 0.81040900 0.06583300 0.87314700 1.0
O O33 1 0.68751600 0.93416900 0.37210400 1.0
O O34 1 0.31040900 0.93416700 0.37314700 1.0
O O35 1 0.18751600 0.06583100 0.87210400 1.0
| [
[
1.0907445024100635,
3.0375745701163446,
5.577919962580762
],
[
0.019003626826288318,
3.8379861458068586e-16,
0.010927941568305318
],
[
3.503034735907493,
2.4727861799963313,
9.759965005925297
],
[
5.918611308741866,
3.602362960236356,
5.559291397566369
... | [
[
6.422313898711692,
0,
3.6931198270715426
],
[
2.143481751167551,
6.075149140232687,
3.7032408731870747
],
[
0,
0,
7.43074316883784
]
] | [
73,
73,
81,
81,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.518772 | 3.2355 | 0 | 46 | 46 | [
"O",
"Ta",
"Tl",
"W"
] |
mp-1067236 | mp-1067236 | CdPt3 | # generated using pymatgen
data_CdPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91327974
_cell_length_b 4.91327974
_cell_length_c 2.88053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.57568752
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPt3
_chemical_formula_sum 'Cd1 Pt3'
_cell_volume 66.29084945
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Pt Pt1 1 0.50000000 0.50000000 0.00000000 1
Pt Pt2 1 0.00000000 0.50000000 0.50000000 1
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_CdPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80530400
_cell_length_b 7.92841199
_cell_length_c 2.88053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPt3
_chemical_formula_sum 'Cd2 Pt6'
_cell_volume 132.58169867
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Cd Cd1 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt2 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt3 1 0.25000000 0.25000000 0.50000000 1.0
Pt Pt4 1 0.25000000 0.75000000 0.50000000 1.0
Pt Pt5 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt6 1 0.75000000 0.75000000 0.50000000 1.0
Pt Pt7 1 0.75000000 0.25000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.88053,
2.3419611877193796,
1.7148196450872177
],
[
1.4402649999999997,
2.3419611877193796,
4.171459515087218
],
[
1.440265,
0,
2.45663987
]
] | [
[
2.88053,
0,
1.7638159221739625e-16
],
[
-2.8680752722678717e-16,
4.683922375438759,
-1.4836404498255644
],
[
0,
0,
4.91327974
]
] | [
48,
78,
78,
78
] | [
1,
1,
1
] | -0.179103 | 0 | 0 | 65 | 65 | [
"Cd",
"Pt"
] |
mp-1227022 | mp-1227022 | CaZn3O4 | # generated using pymatgen
data_CaZn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42175680
_cell_length_b 6.41912682
_cell_length_c 5.89752234
_cell_angle_alpha 62.56131372
_cell_angle_beta 90.00351246
_cell_angle_gamma 74.54050910
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZn3O4
_chemical_formula_sum 'Ca1 Zn3 O4'
_cell_volume 109.65590342
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.74870700 0.50258400 0.41803600 1
Zn Zn1 1 0.24822600 0.50369200 0.91195500 1
Zn Zn2 1 0.99798300 0.00403400 0.33465800 1
Zn Zn3 1 0.50546000 0.98889100 0.83450400 1
O O4 1 0.95345700 0.09294900 0.62494500 1
O O5 1 0.44156800 0.11689000 0.10600000 1
O O6 1 0.17993900 0.64019200 0.53531400 1
O O7 1 0.69065900 0.61876800 0.00058800 1
| # generated using pymatgen
data_CaZn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.35606579
_cell_length_b 3.42175680
_cell_length_c 5.89752234
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.41125372
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZn3O4
_chemical_formula_sum 'Ca2 Zn6 O8'
_cell_volume 219.31180789
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.24870700 0.50000000 0.07938000 1.0
Ca Ca1 1 0.74870700 0.00000000 0.07938000 1.0
Zn Zn2 1 0.24815300 0.00000000 0.58435300 1.0
Zn Zn3 1 0.49798200 0.50000000 0.66130800 1.0
Zn Zn4 1 0.00555350 0.50000000 0.17660500 1.0
Zn Zn5 1 0.74815300 0.50000000 0.58435300 1.0
Zn Zn6 1 0.99798200 0.00000000 0.66130800 1.0
Zn Zn7 1 0.50555350 0.00000000 0.17660500 1.0
O O8 1 0.45352450 0.50000000 0.28210600 1.0
O O9 1 0.44155400 0.00000000 0.77711000 1.0
O O10 1 0.17990300 0.00000000 0.82449400 1.0
O O11 1 0.19061500 0.50000000 0.38064400 1.0
O O12 1 0.95352450 0.00000000 0.28210600 1.0
O O13 1 0.94155400 0.50000000 0.77711000 1.0
O O14 1 0.67990300 0.50000000 0.82449400 1.0
O O15 1 0.69061500 0.00000000 0.38064400 1.0
| [
[
2.4095757599367618,
0.4117596236446451,
2.2904501109062645
],
[
0.38041808157091417,
3.0311535822073488,
1.3748387460829676
],
[
2.795741074514257,
3.430334255394217,
3.685130470382269
],
[
1.5352094828210308,
0.9160847610703274,
-0.867992704555647
],
... | [
[
3.297719466694736,
0,
-0.9129435455321564
],
[
-0.7490108875382676,
5.187196065062296,
-2.7042095746725052
],
[
0,
0,
6.410407618523737
]
] | [
20,
30,
30,
30,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.096002 | 1.3153 | 0.073674 | 8 | 8 | [
"Ca",
"O",
"Zn"
] |
mp-1189005 | mp-1189005 | Tb6NiBr10 | # generated using pymatgen
data_Tb6NiBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35857400
_cell_length_b 9.17611658
_cell_length_c 9.17894683
_cell_angle_alpha 108.67868012
_cell_angle_beta 97.04759591
_cell_angle_gamma 106.13298736
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6NiBr10
_chemical_formula_sum 'Tb6 Ni1 Br10'
_cell_volume 548.55267603
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12172000 0.04255600 0.75426200 1
Tb Tb1 1 0.87828000 0.95744400 0.24573800 1
Tb Tb2 1 0.97586100 0.29863000 0.09571000 1
Tb Tb3 1 0.02413900 0.70137000 0.90429000 1
Tb Tb4 1 0.36032600 0.13798300 0.17934600 1
Tb Tb5 1 0.63967400 0.86201700 0.82065400 1
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1
Br Br7 1 0.55022900 0.18021300 0.91335400 1
Br Br8 1 0.44977100 0.81978700 0.08664600 1
Br Br9 1 0.36488300 0.46455100 0.27587400 1
Br Br10 1 0.63511700 0.53544900 0.72412600 1
Br Br11 1 0.26033600 0.08660900 0.46339600 1
Br Br12 1 0.73966400 0.91339100 0.53660400 1
Br Br13 1 0.79154500 0.26475700 0.35596500 1
Br Br14 1 0.20845500 0.73524300 0.64403500 1
Br Br15 1 0.08683700 0.37057900 0.82283200 1
Br Br16 1 0.91316300 0.62942100 0.17716800 1
| # generated using pymatgen
data_Tb6NiBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35857400
_cell_length_b 9.17611658
_cell_length_c 9.17894683
_cell_angle_alpha 108.67868012
_cell_angle_beta 97.04759591
_cell_angle_gamma 106.13298736
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6NiBr10
_chemical_formula_sum 'Tb6 Ni1 Br10'
_cell_volume 548.55267635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12172000 0.04255600 0.75426200 1.0
Tb Tb1 1 0.87828000 0.95744400 0.24573800 1.0
Tb Tb2 1 0.97586100 0.29863000 0.09571000 1.0
Tb Tb3 1 0.02413900 0.70137000 0.90429000 1.0
Tb Tb4 1 0.36032600 0.13798300 0.17934600 1.0
Tb Tb5 1 0.63967400 0.86201700 0.82065400 1.0
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1.0
Br Br7 1 0.55022900 0.18021300 0.91335400 1.0
Br Br8 1 0.44977100 0.81978700 0.08664600 1.0
Br Br9 1 0.36488300 0.46455100 0.27587400 1.0
Br Br10 1 0.63511700 0.53544900 0.72412600 1.0
Br Br11 1 0.26033600 0.08660900 0.46339600 1.0
Br Br12 1 0.73966400 0.91339100 0.53660400 1.0
Br Br13 1 0.79154500 0.26475700 0.35596500 1.0
Br Br14 1 0.20845500 0.73524300 0.64403500 1.0
Br Br15 1 0.08683700 0.37057900 0.82283200 1.0
Br Br16 1 0.91316300 0.62942100 0.17716800 1.0
| [
[
0.7641241779323712,
0.3482461806732027,
6.688374357417845
],
[
3.6063834080676145,
7.834998970967052,
-1.3510268126536846
],
[
6.2509669762540385,
2.4437624996343295,
-0.8801388274263091
],
[
-1.880459390254052,
5.739482652005926,
6.217486372190469
],
... | [
[
7.302976821567327,
0,
-0.9028515144398739
],
[
-2.9324692355673405,
8.183245151640255,
-2.9387477707959655
],
[
0,
0,
9.17894683
]
] | [
65,
65,
65,
65,
65,
65,
28,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.896764 | 0.4565 | 0 | 2 | 2 | [
"Br",
"Ni",
"Tb"
] |
mvc-4357 | mvc-4357 | Ca2TaVO6 | # generated using pymatgen
data_Ca2TaVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75294000
_cell_length_b 5.49263600
_cell_length_c 5.67608865
_cell_angle_alpha 89.86543361
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TaVO6
_chemical_formula_sum 'Ca4 Ta2 V2 O12'
_cell_volume 241.71033168
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.98692300 0.04347700 1
Ca Ca1 1 0.75000000 0.51375400 0.56232800 1
Ca Ca2 1 0.25000000 0.48624600 0.43767200 1
Ca Ca3 1 0.25000000 0.01307700 0.95652300 1
Ta Ta4 1 0.00000000 0.00000000 0.50000000 1
Ta Ta5 1 0.50000000 0.00000000 0.50000000 1
V V6 1 0.00000000 0.50000000 0.00000000 1
V V7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.45209100 0.19631500 0.21286700 1
O O9 1 0.54527600 0.71025000 0.30178600 1
O O10 1 0.54790900 0.80368500 0.78713300 1
O O11 1 0.04527600 0.28975000 0.69821400 1
O O12 1 0.25000000 0.90610200 0.52841200 1
O O13 1 0.45472400 0.28975000 0.69821400 1
O O14 1 0.95472400 0.71025000 0.30178600 1
O O15 1 0.04790900 0.19631500 0.21286700 1
O O16 1 0.75000000 0.42139300 0.97953100 1
O O17 1 0.95209100 0.80368500 0.78713300 1
O O18 1 0.25000000 0.57860700 0.02046900 1
O O19 1 0.75000000 0.09389800 0.47158800 1
| # generated using pymatgen
data_Ca2TaVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49263600
_cell_length_b 7.75294000
_cell_length_c 5.67608865
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13456639
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TaVO6
_chemical_formula_sum 'Ca4 Ta2 V2 O12'
_cell_volume 241.71033147
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.01307700 0.25000000 0.04347700 1.0
Ca Ca1 1 0.48624600 0.25000000 0.56232800 1.0
Ca Ca2 1 0.51375400 0.75000000 0.43767200 1.0
Ca Ca3 1 0.98692300 0.75000000 0.95652300 1.0
Ta Ta4 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta5 1 0.00000000 0.50000000 0.50000000 1.0
V V6 1 0.50000000 0.00000000 0.00000000 1.0
V V7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.80368500 0.54790900 0.21286700 1.0
O O9 1 0.28975000 0.45472400 0.30178600 1.0
O O10 1 0.19631500 0.45209100 0.78713300 1.0
O O11 1 0.71025000 0.95472400 0.69821400 1.0
O O12 1 0.09389800 0.75000000 0.52841200 1.0
O O13 1 0.71025000 0.54527600 0.69821400 1.0
O O14 1 0.28975000 0.04527600 0.30178600 1.0
O O15 1 0.80368500 0.95209100 0.21286700 1.0
O O16 1 0.57860700 0.25000000 0.97953100 1.0
O O17 1 0.19631500 0.04790900 0.78713300 1.0
O O18 1 0.42139300 0.75000000 0.02046900 1.0
O O19 1 0.90610200 0.25000000 0.47158800 1.0
| [
[
5.421388390930222,
0.24677862561326708,
5.814705
],
[
2.82936011030887,
3.191814775257199,
5.814705
],
[
2.6766068900412283,
2.4842582199648047,
1.9382350000000002
],
[
0.08457860941987644,
5.429294369608735,
1.9382350000000004
],
[
0.00666550017... | [
[
5.492636,
0,
3.363269548140761e-16
],
[
0.013331000350097648,
5.676072995222003,
3.4756018984495603e-16
],
[
0,
0,
7.75294
]
] | [
20,
20,
20,
20,
73,
73,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.25553 | 0.7927 | 0 | 11 | 11 | [
"Ca",
"O",
"Ta",
"V"
] |
mp-1212859 | mp-1212859 | Er3Co2Si3 | # generated using pymatgen
data_Er3Co2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54463037
_cell_length_b 5.54463037
_cell_length_c 13.41981300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.13466322
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Co2Si3
_chemical_formula_sum 'Er6 Co4 Si6'
_cell_volume 280.65824955
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63911500 0.36088500 0.25000000 1
Er Er1 1 0.36088500 0.63911500 0.75000000 1
Er Er2 1 0.92026600 0.07973400 0.11251400 1
Er Er3 1 0.07973400 0.92026600 0.88748600 1
Er Er4 1 0.07973400 0.92026600 0.61251400 1
Er Er5 1 0.92026600 0.07973400 0.38748600 1
Co Co6 1 0.78611500 0.21388500 0.58158400 1
Co Co7 1 0.21388500 0.78611500 0.41841600 1
Co Co8 1 0.21388500 0.78611500 0.08158400 1
Co Co9 1 0.78611500 0.21388500 0.91841600 1
Si Si10 1 0.33073400 0.66926600 0.25000000 1
Si Si11 1 0.66926600 0.33073400 0.75000000 1
Si Si12 1 0.61948200 0.38051800 0.03868100 1
Si Si13 1 0.38051800 0.61948200 0.96131900 1
Si Si14 1 0.38051800 0.61948200 0.53868100 1
Si Si15 1 0.61948200 0.38051800 0.46131900 1
| # generated using pymatgen
data_Er3Co2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05210000
_cell_length_b 10.32241199
_cell_length_c 13.41981300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Co2Si3
_chemical_formula_sum 'Er12 Co8 Si12'
_cell_volume 561.31649841
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.36088500 0.75000000 1.0
Er Er1 1 0.50000000 0.13911500 0.25000000 1.0
Er Er2 1 0.00000000 0.07973400 0.61251400 1.0
Er Er3 1 0.50000000 0.42026600 0.38748600 1.0
Er Er4 1 0.50000000 0.42026600 0.11251400 1.0
Er Er5 1 0.00000000 0.07973400 0.88748600 1.0
Er Er6 1 0.50000000 0.86088500 0.75000000 1.0
Er Er7 1 0.00000000 0.63911500 0.25000000 1.0
Er Er8 1 0.50000000 0.57973400 0.61251400 1.0
Er Er9 1 0.00000000 0.92026600 0.38748600 1.0
Er Er10 1 0.00000000 0.92026600 0.11251400 1.0
Er Er11 1 0.50000000 0.57973400 0.88748600 1.0
Co Co12 1 0.00000000 0.21388500 0.08158400 1.0
Co Co13 1 0.50000000 0.28611500 0.91841600 1.0
Co Co14 1 0.50000000 0.28611500 0.58158400 1.0
Co Co15 1 0.00000000 0.21388500 0.41841600 1.0
Co Co16 1 0.50000000 0.71388500 0.08158400 1.0
Co Co17 1 0.00000000 0.78611500 0.91841600 1.0
Co Co18 1 0.00000000 0.78611500 0.58158400 1.0
Co Co19 1 0.50000000 0.71388500 0.41841600 1.0
Si Si20 1 0.50000000 0.16926600 0.75000000 1.0
Si Si21 1 0.00000000 0.33073400 0.25000000 1.0
Si Si22 1 0.00000000 0.38051800 0.53868100 1.0
Si Si23 1 0.50000000 0.11948200 0.46131900 1.0
Si Si24 1 0.50000000 0.11948200 0.03868100 1.0
Si Si25 1 0.00000000 0.38051800 0.96131900 1.0
Si Si26 1 0.00000000 0.66926600 0.75000000 1.0
Si Si27 1 0.50000000 0.83073400 0.25000000 1.0
Si Si28 1 0.50000000 0.88051800 0.53868100 1.0
Si Si29 1 0.00000000 0.61948200 0.46131900 1.0
Si Si30 1 0.00000000 0.61948200 0.03868100 1.0
Si Si31 1 0.50000000 0.88051800 0.96131900 1.0
| [
[
2.872681683929077e-16,
3.7252036523921954,
10.06485975
],
[
2.0260499987293903,
1.4360023445212196,
3.3549532500000008
],
[
7.317273752937817e-16,
0.8230471979157887,
11.909896160118
],
[
2.02604999872939,
4.338158798997627,
1.5099168398820013
],
[
... | [
[
4.05209999745878,
0,
1.1478665076380999e-15
],
[
-2.0260499987293894,
5.161205996913415,
3.395106917537853e-16
],
[
0,
0,
13.419813
]
] | [
68,
68,
68,
68,
68,
68,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.738937 | 0 | 0.004218 | 63 | 63 | [
"Co",
"Er",
"Si"
] |
mp-1224425 | mp-1224425 | Hf10(AlSi)3 | # generated using pymatgen
data_Hf10(AlSi)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99383682
_cell_length_b 7.99383682
_cell_length_c 5.59993600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000681
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf10(AlSi)3
_chemical_formula_sum 'Hf10 Al3 Si3'
_cell_volume 309.90188877
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.33333300 0.66666700 0.75199500 1
Hf Hf1 1 0.66666700 0.33333300 0.75199500 1
Hf Hf2 1 0.66666700 0.33333300 0.24800500 1
Hf Hf3 1 0.33333300 0.66666700 0.24800500 1
Hf Hf4 1 0.75409800 0.00000000 0.50000000 1
Hf Hf5 1 0.00000000 0.75409800 0.50000000 1
Hf Hf6 1 0.24590200 0.24590200 0.50000000 1
Hf Hf7 1 0.24563300 0.00000000 0.00000000 1
Hf Hf8 1 0.00000000 0.24563300 0.00000000 1
Hf Hf9 1 0.75436700 0.75436700 0.00000000 1
Al Al10 1 0.39229000 0.00000000 0.50000000 1
Al Al11 1 0.00000000 0.39229000 0.50000000 1
Al Al12 1 0.60771000 0.60771000 0.50000000 1
Si Si13 1 0.60973000 0.00000000 0.00000000 1
Si Si14 1 0.00000000 0.60973000 0.00000000 1
Si Si15 1 0.39027000 0.39027000 0.00000000 1
| # generated using pymatgen
data_Hf10(AlSi)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99383682
_cell_length_b 7.99383682
_cell_length_c 5.59993600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf10(AlSi)3
_chemical_formula_sum 'Hf10 Al3 Si3'
_cell_volume 309.90190980
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.33333333 0.66666667 0.75199500 1.0
Hf Hf1 1 0.66666667 0.33333333 0.75199500 1.0
Hf Hf2 1 0.66666667 0.33333333 0.24800500 1.0
Hf Hf3 1 0.33333333 0.66666667 0.24800500 1.0
Hf Hf4 1 0.75409800 0.00000000 0.50000000 1.0
Hf Hf5 1 0.00000000 0.75409800 0.50000000 1.0
Hf Hf6 1 0.24590200 0.24590200 0.50000000 1.0
Hf Hf7 1 0.24563300 0.00000000 0.00000000 1.0
Hf Hf8 1 0.00000000 0.24563300 0.00000000 1.0
Hf Hf9 1 0.75436700 0.75436700 0.00000000 1.0
Al Al10 1 0.39229000 0.00000000 0.50000000 1.0
Al Al11 1 0.00000000 0.39229000 0.50000000 1.0
Al Al12 1 0.60771000 0.60771000 0.50000000 1.0
Si Si13 1 0.60973000 0.00000000 0.00000000 1.0
Si Si14 1 0.00000000 0.60973000 0.00000000 1.0
Si Si15 1 0.39027000 0.39027000 0.00000000 1.0
| [
[
1.3888121276800018,
4.6152435231772975,
5.485536580530667e-7
],
[
1.388812127680001,
2.307621761588649,
3.9969186842768285
],
[
4.21112387232,
2.307621761588649,
3.996918684276829
],
[
4.211123872320001,
4.6152435231772975,
5.485536584971559e-7
],
[
... | [
[
5.599936,
0,
3.428971848915016e-16
],
[
2.6504665336142898e-15,
6.922865284765945,
-3.9969175871695124
],
[
0,
0,
7.99383682
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
13,
13,
13,
14,
14,
14
] | [
1,
1,
1
] | -0.501958 | 0 | 0.075383 | 189 | 189 | [
"Al",
"Hf",
"Si"
] |
mp-1184394 | mp-1184394 | Eu3Mg | # generated using pymatgen
data_Eu3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53080350
_cell_length_b 7.53080350
_cell_length_c 6.06967800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999563
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3Mg
_chemical_formula_sum 'Eu6 Mg2'
_cell_volume 298.11164069
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17062700 0.34125300 0.25000000 1
Eu Eu1 1 0.17062700 0.82937300 0.25000000 1
Eu Eu2 1 0.65874700 0.82937300 0.25000000 1
Eu Eu3 1 0.34125300 0.17062700 0.75000000 1
Eu Eu4 1 0.82937300 0.17062700 0.75000000 1
Eu Eu5 1 0.82937300 0.65874700 0.75000000 1
Mg Mg6 1 0.66666700 0.33333300 0.25000000 1
Mg Mg7 1 0.33333300 0.66666700 0.75000000 1
| # generated using pymatgen
data_Eu3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53080350
_cell_length_b 7.53080350
_cell_length_c 6.06967800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3Mg
_chemical_formula_sum 'Eu6 Mg2'
_cell_volume 298.11162739
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17062650 0.34125300 0.25000000 1.0
Eu Eu1 1 0.17062650 0.82937350 0.25000000 1.0
Eu Eu2 1 0.65874700 0.82937350 0.25000000 1.0
Eu Eu3 1 0.34125300 0.17062650 0.75000000 1.0
Eu Eu4 1 0.82937350 0.17062650 0.75000000 1.0
Eu Eu5 1 0.82937350 0.65874700 0.75000000 1.0
Mg Mg6 1 0.66666667 0.33333333 0.25000000 1.0
Mg Mg7 1 0.33333333 0.66666667 0.75000000 1.0
| [
[
4.5522585000000015,
5.409060755274357,
-1.8379720801656108
],
[
4.5522585000000015,
5.409060755274358,
1.8379637242543896
],
[
4.552258500000001,
2.225606825782416,
-0.000003935150755615004
],
[
1.5174195000000021,
4.296260603316864,
3.765405187722144
... | [
[
6.069678,
0,
3.716605867277554e-16
],
[
2.4969417497600683e-15,
6.521867429099281,
-3.765402247428613
],
[
0,
0,
7.5308035
]
] | [
63,
63,
63,
63,
63,
63,
12,
12
] | [
1,
1,
1
] | 0.005901 | 0 | 0.04457 | 194 | 194 | [
"Eu",
"Mg"
] |
mp-1205638 | mp-1205638 | Cs3BrO | # generated using pymatgen
data_Cs3BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04884814
_cell_length_b 8.04884814
_cell_length_c 7.29463400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000114
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3BrO
_chemical_formula_sum 'Cs6 Br2 O2'
_cell_volume 409.26216766
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15656900 0.31313700 0.25000000 1
Cs Cs1 1 0.84343100 0.68686300 0.75000000 1
Cs Cs2 1 0.68686300 0.84343100 0.25000000 1
Cs Cs3 1 0.31313700 0.15656900 0.75000000 1
Cs Cs4 1 0.15656900 0.84343100 0.25000000 1
Cs Cs5 1 0.84343100 0.15656900 0.75000000 1
Br Br6 1 0.33333300 0.66666700 0.75000000 1
Br Br7 1 0.66666700 0.33333300 0.25000000 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Cs3BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04884814
_cell_length_b 8.04884814
_cell_length_c 7.29463400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3BrO
_chemical_formula_sum 'Cs6 Br2 O2'
_cell_volume 409.26217245
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15656850 0.31313700 0.25000000 1.0
Cs Cs1 1 0.84343150 0.68686300 0.75000000 1.0
Cs Cs2 1 0.68686300 0.84343150 0.25000000 1.0
Cs Cs3 1 0.31313700 0.15656850 0.75000000 1.0
Cs Cs4 1 0.15656850 0.84343150 0.25000000 1.0
Cs Cs5 1 0.84343150 0.15656850 0.75000000 1.0
Br Br6 1 0.33333333 0.66666667 0.75000000 1.0
Br Br7 1 0.66666667 0.33333333 0.25000000 1.0
O O8 1 0.00000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
5.470975500000002,
5.87914158861748,
-2.134131845224816
],
[
1.8236585000000014,
1.0913652917526744,
6.158556053915278
],
[
5.470975500000001,
2.182723612998469,
-0.000003980994953939174
],
[
1.8236585000000018,
4.787783267371685,
4.024428189685417
],
... | [
[
7.294634,
0,
4.466675089525727e-16
],
[
2.6687064457840108e-15,
6.970506880370154,
-4.024423931309539
],
[
0,
0,
8.04884814
]
] | [
55,
55,
55,
55,
55,
55,
35,
35,
8,
8
] | [
1,
1,
1
] | -1.555112 | 1.5564 | 0 | 194 | 194 | [
"Br",
"Cs",
"O"
] |
mp-8290 | mp-8290 | BaSnF6 | # generated using pymatgen
data_BaSnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06071925
_cell_length_b 5.06071925
_cell_length_c 5.06071880
_cell_angle_alpha 97.46792110
_cell_angle_beta 97.46792110
_cell_angle_gamma 97.46792306
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnF6
_chemical_formula_sum 'Ba1 Sn1 F6'
_cell_volume 125.99022604
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.81775800 0.42963600 0.74740000 1
F F3 1 0.74740000 0.81775800 0.42963600 1
F F4 1 0.57036400 0.25260000 0.18224200 1
F F5 1 0.25260000 0.18224200 0.57036400 1
F F6 1 0.18224200 0.57036400 0.25260000 1
F F7 1 0.42963600 0.74740000 0.81775800 1
| # generated using pymatgen
data_BaSnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60783177
_cell_length_b 7.60783177
_cell_length_c 7.54059620
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnF6
_chemical_formula_sum 'Ba3 Sn3 F18'
_cell_volume 377.97068500
_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 0.00000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.33333333 1.0
Ba Ba2 1 0.33333333 0.66666667 0.66666667 1.0
Sn Sn3 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn4 1 0.66666667 0.33333333 0.83333333 1.0
Sn Sn5 1 0.33333333 0.66666667 0.16666667 1.0
F F6 1 0.15282667 0.91753133 0.66493133 1.0
F F7 1 0.08246867 0.23529533 0.66493133 1.0
F F8 1 0.23529533 0.15282667 0.33506867 1.0
F F9 1 0.91753133 0.76470467 0.33506867 1.0
F F10 1 0.84717333 0.08246867 0.33506867 1.0
F F11 1 0.76470467 0.84717333 0.66493133 1.0
F F12 1 0.81949333 0.25086467 0.99826467 1.0
F F13 1 0.74913533 0.56862867 0.99826467 1.0
F F14 1 0.90196200 0.48616000 0.66840200 1.0
F F15 1 0.58419800 0.09803800 0.66840200 1.0
F F16 1 0.51384000 0.41580200 0.66840200 1.0
F F17 1 0.43137133 0.18050667 0.99826467 1.0
F F18 1 0.48616000 0.58419800 0.33159800 1.0
F F19 1 0.41580200 0.90196200 0.33159800 1.0
F F20 1 0.56862867 0.81949333 0.00173533 1.0
F F21 1 0.25086467 0.43137133 0.00173533 1.0
F F22 1 0.18050667 0.74913533 0.00173533 1.0
F F23 1 0.09803800 0.51384000 0.33159800 1.0
| [
[
0,
0,
0
],
[
2.134099754170775,
2.4807437093988267,
1.8726122573595854
],
[
2.7253611249588783,
0.9041913901765221,
0.7833131228459683
],
[
0.7251053058677884,
1.2532717219882874,
2.6004357346431566
],
[
3.428246184186241,
2.131633608662549,
... | [
[
5.0177931427739155,
0,
-0.6577471426404147
],
[
-0.7495936344323655,
4.961487418797653,
-0.6577471426404146
],
[
0,
0,
5.0607188
]
] | [
56,
50,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.398529 | 4.9556 | 0 | 148 | 148 | [
"Ba",
"Sn",
"F"
] |
mp-548658 | mp-548658 | RbPO3 | # generated using pymatgen
data_RbPO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34814703
_cell_length_b 7.34814703
_cell_length_c 4.86253100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.17722545
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPO3
_chemical_formula_sum 'Rb2 P2 O6'
_cell_volume 197.61800657
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34388400 0.65611600 0.25000000 1
Rb Rb1 1 0.65611600 0.34388400 0.75000000 1
P P2 1 0.07760300 0.92239700 0.25000000 1
P P3 1 0.92239700 0.07760300 0.75000000 1
O O4 1 0.07888400 0.34767100 0.75000000 1
O O5 1 0.65232900 0.92111600 0.75000000 1
O O6 1 0.92111600 0.65232900 0.25000000 1
O O7 1 0.34767100 0.07888400 0.25000000 1
O O8 1 0.00000000 0.00000000 0.50000000 1
O O9 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_RbPO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07376400
_cell_length_b 13.38246801
_cell_length_c 4.86253100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPO3
_chemical_formula_sum 'Rb4 P4 O12'
_cell_volume 395.23601349
_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 0.50000000 0.15611600 0.75000000 1.0
Rb Rb1 1 0.00000000 0.34388400 0.25000000 1.0
Rb Rb2 1 0.00000000 0.65611600 0.75000000 1.0
Rb Rb3 1 0.50000000 0.84388400 0.25000000 1.0
P P4 1 0.50000000 0.42239700 0.75000000 1.0
P P5 1 0.00000000 0.07760300 0.25000000 1.0
P P6 1 0.00000000 0.92239700 0.75000000 1.0
P P7 1 0.50000000 0.57760300 0.25000000 1.0
O O8 1 0.78672250 0.13439350 0.25000000 1.0
O O9 1 0.21327750 0.13439350 0.25000000 1.0
O O10 1 0.71327750 0.36560650 0.75000000 1.0
O O11 1 0.28672250 0.36560650 0.75000000 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
O O13 1 0.00000000 0.00000000 0.00000000 1.0
O O14 1 0.28672250 0.63439350 0.25000000 1.0
O O15 1 0.71327750 0.63439350 0.25000000 1.0
O O16 1 0.21327750 0.86560650 0.75000000 1.0
O O17 1 0.78672250 0.86560650 0.75000000 1.0
O O18 1 0.50000000 0.50000000 0.50000000 1.0
O O19 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.646898250000001,
3.628832499626125,
0.6473455187965518
],
[
1.2156327500000006,
1.9019463559819154,
4.190603429348398
],
[
3.6468982500000013,
5.10157382407629,
3.8922713419529664
],
[
1.2156327500000002,
0.4292050315317513,
0.9456776061919827
],
[... | [
[
4.862531,
0,
2.977441512452389e-16
],
[
2.117496680726796e-15,
5.530778855608041,
-2.5101980818550516
],
[
0,
0,
7.34814703
]
] | [
37,
37,
15,
15,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.629714 | 4.7278 | 0.04931 | 63 | 63 | [
"Rb",
"P",
"O"
] |
mp-865039 | mp-865039 | HfTc2Sn | # generated using pymatgen
data_HfTc2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61039844
_cell_length_b 4.61039844
_cell_length_c 4.61039844
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTc2Sn
_chemical_formula_sum 'Hf1 Tc2 Sn1'
_cell_volume 69.29475772
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Tc Tc1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.25000000 0.25000000 0.25000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_HfTc2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52008800
_cell_length_b 6.52008800
_cell_length_c 6.52008800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTc2Sn
_chemical_formula_sum 'Hf4 Tc8 Sn4'
_cell_volume 277.17903113
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc4 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc5 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc6 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc7 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc8 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc9 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc10 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc11 1 0.25000000 0.75000000 0.75000000 1.0
Sn Sn12 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
1.3309073902027153,
0.9410936407436292,
2.30519922
],
[
3.9927221706081473,
2.8232809222308903,
6.915597659999999
],
[
2.661814780405432,
1.8821872814872596,
4.61039844
]
] | [
[
3.9927221706081464,
0,
2.3051992199999995
],
[
1.3309073902027164,
3.7643745629745218,
2.3051992199999995
],
[
0,
0,
4.61039844
]
] | [
72,
43,
43,
50
] | [
1,
1,
1
] | -0.23491 | 0 | 0.036656 | 225 | 225 | [
"Hf",
"Tc",
"Sn"
] |
mp-1077789 | mp-1077789 | ThSiNi | # generated using pymatgen
data_ThSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56719343
_cell_length_b 7.56719343
_cell_length_c 7.56719343
_cell_angle_alpha 148.75371543
_cell_angle_beta 148.75371543
_cell_angle_gamma 44.77395098
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSiNi
_chemical_formula_sum 'Th2 Si2 Ni2'
_cell_volume 116.23445877
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74920500 0.24920500 0.50000000 1
Th Th1 1 0.99920500 0.99920500 0.00000000 1
Si Si2 1 0.16831300 0.66831300 0.50000000 1
Si Si3 1 0.41831300 0.41831300 0.00000000 1
Ni Ni4 1 0.33648200 0.83648200 0.50000000 1
Ni Ni5 1 0.58648200 0.58648200 0.00000000 1
| # generated using pymatgen
data_ThSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07582400
_cell_length_b 4.07582400
_cell_length_c 13.99374800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSiNi
_chemical_formula_sum 'Th4 Si4 Ni4'
_cell_volume 232.46891746
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.24920500 1.0
Th Th1 1 0.50000000 0.00000000 0.49920500 1.0
Th Th2 1 0.00000000 0.00000000 0.74920500 1.0
Th Th3 1 0.00000000 0.50000000 0.99920500 1.0
Si Si4 1 0.00000000 0.00000000 0.16831300 1.0
Si Si5 1 0.00000000 0.50000000 0.41831300 1.0
Si Si6 1 0.50000000 0.50000000 0.66831300 1.0
Si Si7 1 0.50000000 0.00000000 0.91831300 1.0
Ni Ni8 1 0.00000000 0.00000000 0.33648200 1.0
Ni Ni9 1 0.50000000 0.00000000 0.08648200 1.0
Ni Ni10 1 0.50000000 0.50000000 0.83648200 1.0
Ni Ni11 1 0.00000000 0.50000000 0.58648200 1.0
| [
[
2.864314799506532,
0.9751935301103967,
2.675654761507405
],
[
3.615412673660744,
3.9101071457392873,
5.361596088829373
],
[
0.45553068316404977,
2.6152545642690552,
1.628987019222414
],
[
1.51357741580261,
1.636950025726091,
5.412583734058648
],
[
... | [
[
3.925238072069892,
0,
-1.0976553881693283
],
[
-0.30694885848434766,
3.913218154171856,
-1.097655387514266
],
[
0,
0,
7.56719343
]
] | [
90,
90,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.825466 | 0 | 0 | 109 | 109 | [
"Ni",
"Si",
"Th"
] |
mp-768539 | mp-768539 | AlTlO3 | # generated using pymatgen
data_AlTlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25126000
_cell_length_b 5.36046800
_cell_length_c 7.61239100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlTlO3
_chemical_formula_sum 'Al4 Tl4 O12'
_cell_volume 214.28280192
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.50000000 0.00000000 1
Al Al1 1 0.00000000 0.50000000 0.50000000 1
Al Al2 1 0.50000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.00000000 0.50000000 1
Tl Tl4 1 0.01307800 0.96002600 0.75000000 1
Tl Tl5 1 0.48692200 0.46002600 0.75000000 1
Tl Tl6 1 0.51307800 0.53997400 0.25000000 1
Tl Tl7 1 0.98692200 0.03997400 0.25000000 1
O O8 1 0.09681800 0.46655000 0.25000000 1
O O9 1 0.20658600 0.20906900 0.55134900 1
O O10 1 0.20658600 0.20906900 0.94865100 1
O O11 1 0.29341400 0.70906900 0.94865100 1
O O12 1 0.29341400 0.70906900 0.55134900 1
O O13 1 0.40318200 0.96655000 0.25000000 1
O O14 1 0.59681800 0.03345000 0.75000000 1
O O15 1 0.70658600 0.29093100 0.05134900 1
O O16 1 0.70658600 0.29093100 0.44865100 1
O O17 1 0.79341400 0.79093100 0.05134900 1
O O18 1 0.79341400 0.79093100 0.44865100 1
O O19 1 0.90318200 0.53345000 0.75000000 1
| # generated using pymatgen
data_AlTlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25126000
_cell_length_b 5.36046800
_cell_length_c 7.61239100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlTlO3
_chemical_formula_sum 'Al4 Tl4 O12'
_cell_volume 214.28280192
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.50000000 0.00000000 1.0
Al Al1 1 0.00000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.00000000 0.00000000 1.0
Al Al3 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl4 1 0.01307800 0.96002600 0.75000000 1.0
Tl Tl5 1 0.48692200 0.46002600 0.75000000 1.0
Tl Tl6 1 0.51307800 0.53997400 0.25000000 1.0
Tl Tl7 1 0.98692200 0.03997400 0.25000000 1.0
O O8 1 0.09681800 0.46655000 0.25000000 1.0
O O9 1 0.20658600 0.20906900 0.55134900 1.0
O O10 1 0.20658600 0.20906900 0.94865100 1.0
O O11 1 0.29341400 0.70906900 0.94865100 1.0
O O12 1 0.29341400 0.70906900 0.55134900 1.0
O O13 1 0.40318200 0.96655000 0.25000000 1.0
O O14 1 0.59681800 0.03345000 0.75000000 1.0
O O15 1 0.70658600 0.29093100 0.05134900 1.0
O O16 1 0.70658600 0.29093100 0.44865100 1.0
O O17 1 0.79341400 0.79093100 0.05134900 1.0
O O18 1 0.79341400 0.79093100 0.44865100 1.0
O O19 1 0.90318200 0.53345000 0.75000000 1.0
| [
[
-1.6411699945329535e-16,
2.680234,
1.6411699945329535e-16
],
[
-1.6411699945329535e-16,
2.680234,
3.8061955
],
[
2.62563,
0,
1.6077346876226325e-16
],
[
2.62563,
0,
3.8061955
],
[
0.06867597827999967,
5.146188652168,
5.70929325
],
[
... | [
[
5.25126,
0,
3.215469375245265e-16
],
[
-3.282339989065907e-16,
5.360468,
3.282339989065907e-16
],
[
0,
0,
7.612391
]
] | [
13,
13,
13,
13,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.18994 | 0.7377 | 0.07532 | 62 | 62 | [
"Al",
"O",
"Tl"
] |
mp-550714 | mp-550714 | PbO | # generated using pymatgen
data_PbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45170000
_cell_length_b 5.79079000
_cell_length_c 5.95512000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbO
_chemical_formula_sum 'Pb4 O4'
_cell_volume 188.00105317
_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
Pb Pb0 1 0.75248400 0.47408100 0.27862700 1
Pb Pb1 1 0.75248400 0.97408100 0.72137300 1
Pb Pb2 1 0.25248400 0.52591900 0.72137300 1
Pb Pb3 1 0.25248400 0.02591900 0.27862700 1
O O4 1 0.86705000 0.11566700 0.38447700 1
O O5 1 0.86705000 0.61566700 0.61552300 1
O O6 1 0.36705000 0.38433300 0.38447700 1
O O7 1 0.36705000 0.88433300 0.61552300 1
| # generated using pymatgen
data_PbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45170000
_cell_length_b 5.79079000
_cell_length_c 5.95512000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbO
_chemical_formula_sum 'Pb4 O4'
_cell_volume 188.00105317
_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
Pb Pb0 1 0.75248400 0.47408100 0.27862700 1.0
Pb Pb1 1 0.75248400 0.97408100 0.72137300 1.0
Pb Pb2 1 0.25248400 0.52591900 0.72137300 1.0
Pb Pb3 1 0.25248400 0.02591900 0.27862700 1.0
O O4 1 0.86705000 0.11566700 0.38447700 1.0
O O5 1 0.86705000 0.61566700 0.61552300 1.0
O O6 1 0.36705000 0.38433300 0.38447700 1.0
O O7 1 0.36705000 0.88433300 0.61552300 1.0
| [
[
4.1023170228,
2.74530351399,
1.6592572202400004
],
[
4.1023170228,
5.64069851399,
4.295862779760001
],
[
1.3764670227999996,
3.04548648601,
4.29586277976
],
[
1.3764670227999998,
0.15009148601000002,
1.6592572202400002
],
[
4.726896485,
0.669... | [
[
5.4517,
0,
3.338203477455813e-16
],
[
-3.545836219017251e-16,
5.79079,
3.545836219017251e-16
],
[
0,
0,
5.95512
]
] | [
82,
82,
82,
82,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.448551 | 2.2424 | 0.020526 | 29 | 29 | [
"O",
"Pb"
] |
mp-1642439 | mp-1642439 | Ba3Sr(CoO3)4 | # generated using pymatgen
data_Ba3Sr(CoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83048451
_cell_length_b 5.67418750
_cell_length_c 9.82093458
_cell_angle_alpha 90.01854061
_cell_angle_beta 89.94997641
_cell_angle_gamma 89.53080348
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sr(CoO3)4
_chemical_formula_sum 'Ba3 Sr1 Co4 O12'
_cell_volume 269.17358785
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25039900 0.99949300 0.66688400 1
Ba Ba1 1 0.74890300 0.00060800 0.33149800 1
Ba Ba2 1 0.75040200 0.49986500 0.83509900 1
Sr Sr3 1 0.24638700 0.50033500 0.16814100 1
Co Co4 1 0.00040400 0.99993800 0.00372600 1
Co Co5 1 0.99982000 0.50011800 0.49603300 1
Co Co6 1 0.50059800 0.00010300 0.00385400 1
Co Co7 1 0.50016400 0.49996400 0.49596000 1
O O8 1 0.75041900 0.50033800 0.34552000 1
O O9 1 0.74559600 0.99996700 0.85409400 1
O O10 1 0.25463000 0.99935300 0.15242200 1
O O11 1 0.24984800 0.49975600 0.64661500 1
O O12 1 0.76532200 0.77818500 0.07635900 1
O O13 1 0.74024300 0.22511600 0.07644400 1
O O14 1 0.74803500 0.27994800 0.57075000 1
O O15 1 0.75167900 0.72003600 0.57087400 1
O O16 1 0.25177600 0.71853900 0.42034800 1
O O17 1 0.24833900 0.28164000 0.42011500 1
O O18 1 0.23791100 0.22337000 0.93256300 1
O O19 1 0.25912400 0.77332300 0.93270100 1
| # generated using pymatgen
data_Ba3Sr(CoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83048451
_cell_length_b 9.82093458
_cell_length_c 5.67418750
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.46919652
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sr(CoO3)4
_chemical_formula_sum 'Ba3 Sr1 Co4 O12'
_cell_volume 269.17370510
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33311600 0.00000000 1.0
Ba Ba1 1 0.00000000 0.66850200 0.00000000 1.0
Ba Ba2 1 0.00000000 0.16490100 0.50000000 1.0
Sr Sr3 1 0.50000000 0.83185900 0.50000000 1.0
Co Co4 1 0.25401700 0.99627400 0.00039700 1.0
Co Co5 1 0.25343300 0.50396700 0.50021700 1.0
Co Co6 1 0.74598300 0.99627400 0.99960300 1.0
Co Co7 1 0.74656700 0.50396700 0.49978300 1.0
O O8 1 0.00000000 0.65448000 0.50000000 1.0
O O9 1 0.00000000 0.14590600 0.00000000 1.0
O O10 1 0.50000000 0.84757800 0.00000000 1.0
O O11 1 0.50000000 0.35338500 0.50000000 1.0
O O12 1 0.01893500 0.92364100 0.22215000 1.0
O O13 1 0.98106500 0.92364100 0.77785000 1.0
O O14 1 0.00164800 0.42925000 0.72038700 1.0
O O15 1 0.99835200 0.42925000 0.27961300 1.0
O O16 1 0.50538900 0.57965200 0.28179600 1.0
O O17 1 0.49461100 0.57965200 0.71820400 1.0
O O18 1 0.49152400 0.06743700 0.77696500 1.0
O O19 1 0.50847600 0.06743700 0.22303500 1.0
| [
[
1.2559916306943266,
5.671120218416161,
6.548644958504433
],
[
3.61759121425925,
0.003449790136396179,
3.2587774644960534
],
[
3.648031162541036,
2.8362324778448618,
8.203699557566821
],
[
1.2134172797142766,
2.838899256404247,
1.651422185566681
],
[
... | [
[
4.830482668951973,
0,
0.004217381244908612
],
[
0.046467159721400406,
5.673996934862136,
-0.00183613691204529
],
[
0,
0,
9.82093458
]
] | [
56,
56,
56,
38,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.040507 | 1.0686 | 0.005482 | 3 | 3 | [
"Ba",
"Co",
"O",
"Sr"
] |
mp-19198 | mp-19198 | CoSO4 | # generated using pymatgen
data_CoSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77389705
_cell_length_b 4.77235800
_cell_length_c 6.62151010
_cell_angle_alpha 90.11431265
_cell_angle_beta 90.14864913
_cell_angle_gamma 113.49731706
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSO4
_chemical_formula_sum 'Co2 S2 O8'
_cell_volume 138.34577685
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.00000000 0.00000000 0.50000000 1
S S2 1 0.34884100 0.65121600 0.75015000 1
S S3 1 0.65115900 0.34878400 0.24985000 1
O O4 1 0.22490900 0.30577600 0.74957100 1
O O5 1 0.69418200 0.77517500 0.75068200 1
O O6 1 0.77509200 0.69422400 0.25042900 1
O O7 1 0.30581800 0.22482500 0.24931800 1
O O8 1 0.75139500 0.24877900 0.06347000 1
O O9 1 0.24860500 0.75122100 0.93653000 1
O O10 1 0.75122200 0.24845600 0.43628400 1
O O11 1 0.24877800 0.75154400 0.56371600 1
| # generated using pymatgen
data_CoSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23433408
_cell_length_b 7.98327843
_cell_length_c 6.62151010
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSO4
_chemical_formula_sum 'Co4 S4 O16'
_cell_volume 276.69401198
_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 0.00000000 0.00000000 0.50000000 1.0
Co Co1 1 0.00000000 0.00000000 0.00000000 1.0
Co Co2 1 0.50000000 0.50000000 0.50000000 1.0
Co Co3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.50000000 0.15118750 0.25000000 1.0
S S5 1 0.50000000 0.84881250 0.75000000 1.0
S S6 1 0.00000000 0.65118750 0.25000000 1.0
S S7 1 0.00000000 0.34881250 0.75000000 1.0
O O8 1 0.26534250 0.04043350 0.25000000 1.0
O O9 1 0.73465750 0.04043350 0.25000000 1.0
O O10 1 0.73465750 0.95956650 0.75000000 1.0
O O11 1 0.26534250 0.95956650 0.75000000 1.0
O O12 1 0.50000000 0.74869200 0.56347000 1.0
O O13 1 0.50000000 0.25130800 0.43653000 1.0
O O14 1 0.50000000 0.74869200 0.93653000 1.0
O O15 1 0.50000000 0.25130800 0.06347000 1.0
O O16 1 0.76534250 0.54043350 0.25000000 1.0
O O17 1 0.23465750 0.54043350 0.25000000 1.0
O O18 1 0.23465750 0.45956650 0.75000000 1.0
O O19 1 0.76534250 0.45956650 0.75000000 1.0
O O20 1 0.00000000 0.24869200 0.56347000 1.0
O O21 1 0.00000000 0.75130800 0.43653000 1.0
O O22 1 0.00000000 0.24869200 0.93653000 1.0
O O23 1 0.00000000 0.75130800 0.06347000 1.0
| [
[
0,
0,
0
],
[
0,
0,
3.31075505
],
[
2.443842080284515,
1.5272292493440354,
1.6649053954169883
],
[
0.42509592323298884,
2.8507803577378033,
4.97851164756502
],
[
1.031175483719538,
0.9846537627191693,
1.6639151948668836
],
[
2.3780... | [
[
4.772348501693147,
0,
0.009521478413232766
],
[
-1.9034104981756428,
4.378009607081839,
0.012385464568776223
],
[
0,
0,
6.6215101
]
] | [
27,
27,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.822754 | 1.5519 | 0.002476 | 63 | 63 | [
"Co",
"S",
"O"
] |
mp-1112690 | mp-1112690 | Cs2KYCl6 | # generated using pymatgen
data_Cs2KYCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02914942
_cell_length_b 8.02914942
_cell_length_c 8.02914942
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KYCl6
_chemical_formula_sum 'Cs2 K1 Y1 Cl6'
_cell_volume 366.01056527
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
K K2 1 0.50000000 0.50000000 0.50000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76708100 0.23291900 0.23291900 1
Cl Cl5 1 0.23291900 0.23291900 0.76708100 1
Cl Cl6 1 0.23291900 0.76708100 0.76708100 1
Cl Cl7 1 0.23291900 0.76708100 0.23291900 1
Cl Cl8 1 0.76708100 0.23291900 0.76708100 1
Cl Cl9 1 0.76708100 0.76708100 0.23291900 1
| # generated using pymatgen
data_Cs2KYCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.35493200
_cell_length_b 11.35493200
_cell_length_c 11.35493200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KYCl6
_chemical_formula_sum 'Cs8 K4 Y4 Cl24'
_cell_volume 1464.04226266
_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
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Y Y12 1 0.00000000 0.00000000 0.00000000 1.0
Y Y13 1 0.00000000 0.50000000 0.50000000 1.0
Y Y14 1 0.50000000 0.00000000 0.50000000 1.0
Y Y15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23291900 0.00000000 1.0
Cl Cl17 1 0.73291900 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76708100 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73291900 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26708100 1.0
Cl Cl21 1 0.76708100 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73291900 0.50000000 1.0
Cl Cl23 1 0.73291900 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26708100 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23291900 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76708100 1.0
Cl Cl27 1 0.76708100 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23291900 0.50000000 1.0
Cl Cl29 1 0.23291900 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76708100 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23291900 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76708100 1.0
Cl Cl33 1 0.26708100 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73291900 0.00000000 1.0
Cl Cl35 1 0.23291900 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26708100 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73291900 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26708100 1.0
Cl Cl39 1 0.26708100 0.50000000 0.00000000 1.0
| [
[
2.3178157895003633,
1.638943262296958,
4.014574709999998
],
[
6.953447368501088,
4.916829786890875,
12.04372413
],
[
4.635631579000726,
3.2778865245939173,
8.02914942
],
[
0,
0,
0
],
[
3.3975424612496314,
5.028808946344052,
5.884716163756... | [
[
6.953447368501091,
0,
4.014574710000001
],
[
2.3178157895003615,
6.555773049187832,
4.0145747100000015
],
[
0,
0,
8.029149419999998
]
] | [
55,
55,
19,
39,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.518602 | 5.2155 | 0 | 225 | 225 | [
"Cl",
"Cs",
"K",
"Y"
] |
mp-975519 | mp-975519 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10955559
_cell_length_b 5.10955559
_cell_length_c 5.10955559
_cell_angle_alpha 122.21212172
_cell_angle_beta 122.21212172
_cell_angle_gamma 86.20937835
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb1
_cell_volume 90.95591973
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93777000
_cell_length_b 4.93777000
_cell_length_c 7.46103800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb2
_cell_volume 181.91183981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
]
] | [
[
4.3230948877555155,
0,
-2.385879962408237
],
[
-1.3167472255196504,
4.117684561743524,
-2.3858799629537852
],
[
0,
0,
5.10955559
]
] | [
37
] | [
1,
1,
1
] | 0.016627 | 0 | 0.016627 | 139 | 139 | [
"Rb"
] |
mp-1075 | mp-1075 | SmNi5 | # generated using pymatgen
data_SmNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91713987
_cell_length_b 4.91713987
_cell_length_c 3.95631400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999821
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNi5
_chemical_formula_sum 'Sm1 Ni5'
_cell_volume 82.84122572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.33333300 0.66666700 0.00000000 1
Ni Ni2 1 0.66666700 0.33333300 0.00000000 1
Ni Ni3 1 0.50000000 0.00000000 0.50000000 1
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_SmNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91713987
_cell_length_b 4.91713987
_cell_length_c 3.95631400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNi5
_chemical_formula_sum 'Sm1 Ni5'
_cell_volume 82.84122434
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni2 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
3.9563140000000008,
2.838912078793641,
-8.869156971196574e-8
],
[
3.9563140000000003,
1.41945603939682,
2.458569890654216
],
[
1.9781570000000004,
2.12918405909523,
1.2292849009813234
],
[
1.9781570000000008,
2.1291840590952305,
... | [
[
3.956314,
0,
2.4225436382609307e-16
],
[
1.6303454885812455e-15,
4.258368118190461,
-2.458570068037354
],
[
0,
0,
4.91713987
]
] | [
62,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.298513 | 0 | 0 | 191 | 191 | [
"Sm",
"Ni"
] |
mp-770543 | mp-770543 | Mn2O3 | # generated using pymatgen
data_Mn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53831099
_cell_length_b 5.53831099
_cell_length_c 5.53831054
_cell_angle_alpha 55.53708045
_cell_angle_beta 55.53708045
_cell_angle_gamma 55.53708297
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2O3
_chemical_formula_sum 'Mn4 O6'
_cell_volume 107.67545202
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14950600 0.14950600 0.14950600 1
Mn Mn1 1 0.64950600 0.64950600 0.64950600 1
Mn Mn2 1 0.35049400 0.35049400 0.35049400 1
Mn Mn3 1 0.85049400 0.85049400 0.85049400 1
O O4 1 0.94654900 0.25000000 0.55345100 1
O O5 1 0.44654900 0.05345100 0.75000000 1
O O6 1 0.75000000 0.44654900 0.05345100 1
O O7 1 0.25000000 0.55345100 0.94654900 1
O O8 1 0.55345100 0.94654900 0.25000000 1
O O9 1 0.05345100 0.75000000 0.44654900 1
| # generated using pymatgen
data_Mn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16060779
_cell_length_b 5.16060779
_cell_length_c 14.00572621
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2O3
_chemical_formula_sum 'Mn12 O18'
_cell_volume 323.02636560
_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
Mn Mn0 1 0.00000000 0.00000000 0.14950600 1.0
Mn Mn1 1 0.33333333 0.66666667 0.31617267 1.0
Mn Mn2 1 0.33333333 0.66666667 0.01716067 1.0
Mn Mn3 1 0.66666667 0.33333333 0.18382733 1.0
Mn Mn4 1 0.66666667 0.33333333 0.48283933 1.0
Mn Mn5 1 0.00000000 0.00000000 0.64950600 1.0
Mn Mn6 1 0.00000000 0.00000000 0.35049400 1.0
Mn Mn7 1 0.33333333 0.66666667 0.51716067 1.0
Mn Mn8 1 0.33333333 0.66666667 0.81617267 1.0
Mn Mn9 1 0.66666667 0.33333333 0.98283933 1.0
Mn Mn10 1 0.66666667 0.33333333 0.68382733 1.0
Mn Mn11 1 0.00000000 0.00000000 0.85049400 1.0
O O12 1 0.69654900 0.69654900 0.25000000 1.0
O O13 1 0.36321567 0.33333333 0.08333333 1.0
O O14 1 0.66666667 0.02988233 0.08333333 1.0
O O15 1 0.00000000 0.30345100 0.25000000 1.0
O O16 1 0.30345100 0.00000000 0.25000000 1.0
O O17 1 0.97011767 0.63678433 0.08333333 1.0
O O18 1 0.36321567 0.02988233 0.58333333 1.0
O O19 1 0.02988233 0.66666667 0.41666667 1.0
O O20 1 0.33333333 0.36321567 0.41666667 1.0
O O21 1 0.66666667 0.63678433 0.58333333 1.0
O O22 1 0.97011767 0.33333333 0.58333333 1.0
O O23 1 0.63678433 0.97011767 0.41666667 1.0
O O24 1 0.02988233 0.36321567 0.91666667 1.0
O O25 1 0.69654900 0.00000000 0.75000000 1.0
O O26 1 0.00000000 0.69654900 0.75000000 1.0
O O27 1 0.33333333 0.97011767 0.91666667 1.0
O O28 1 0.63678433 0.66666667 0.91666667 1.0
O O29 1 0.30345100 0.30345100 0.75000000 1.0
| [
[
0.9293976844011979,
0.6365520667043543,
3.773202452150223
],
[
4.0376263989718435,
2.7654033057996235,
3.4083783759817172
],
[
2.178831030169448,
1.4922991723909145,
6.938594551681271
],
[
5.287059744740094,
3.6211504114861826,
6.573770475512768
],
[... | [
[
4.566296319747985,
0,
2.404331193831494
],
[
1.6501611093933062,
4.257702478190537,
2.404331193831494
],
[
0,
0,
5.53831054
]
] | [
25,
25,
25,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.949648 | 0 | 0.064272 | 167 | 167 | [
"Mn",
"O"
] |
mp-1211264 | mp-1211264 | KWCl6 | # generated using pymatgen
data_KWCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84021972
_cell_length_b 6.84021972
_cell_length_c 12.29001566
_cell_angle_alpha 79.63768121
_cell_angle_beta 79.63768121
_cell_angle_gamma 55.82430773
_symmetry_Int_Tables_number 1
_chemical_formula_structural KWCl6
_chemical_formula_sum 'K2 W2 Cl12'
_cell_volume 465.77550176
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88193600 0.11806400 0.75000000 1
K K1 1 0.11806400 0.88193600 0.25000000 1
W W2 1 0.50000000 0.00000000 0.50000000 1
W W3 1 0.00000000 0.50000000 0.00000000 1
Cl Cl4 1 0.46156300 0.69851200 0.60381400 1
Cl Cl5 1 0.53843700 0.30148800 0.39618600 1
Cl Cl6 1 0.30148800 0.53843700 0.89618600 1
Cl Cl7 1 0.69851200 0.46156300 0.10381400 1
Cl Cl8 1 0.37234800 0.20048300 0.65962000 1
Cl Cl9 1 0.62765200 0.79951700 0.34038000 1
Cl Cl10 1 0.79951700 0.62765200 0.84038000 1
Cl Cl11 1 0.20048300 0.37234800 0.15962000 1
Cl Cl12 1 0.79742600 0.89482500 0.04055800 1
Cl Cl13 1 0.20257400 0.10517500 0.95944200 1
Cl Cl14 1 0.10517500 0.20257400 0.45944200 1
Cl Cl15 1 0.89482500 0.79742600 0.54055800 1
| # generated using pymatgen
data_KWCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.08894399
_cell_length_b 6.40405000
_cell_length_c 12.29001566
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.74476064
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KWCl6
_chemical_formula_sum 'K4 W4 Cl24'
_cell_volume 931.55100275
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.11806400 0.25000000 1.0
K K1 1 0.00000000 0.88193600 0.75000000 1.0
K K2 1 0.50000000 0.61806400 0.25000000 1.0
K K3 1 0.50000000 0.38193600 0.75000000 1.0
W W4 1 0.75000000 0.25000000 0.50000000 1.0
W W5 1 0.75000000 0.75000000 0.00000000 1.0
W W6 1 0.25000000 0.75000000 0.50000000 1.0
W W7 1 0.25000000 0.25000000 0.00000000 1.0
Cl Cl8 1 0.58003750 0.11847450 0.39618600 1.0
Cl Cl9 1 0.91996250 0.38152550 0.60381400 1.0
Cl Cl10 1 0.91996250 0.61847450 0.10381400 1.0
Cl Cl11 1 0.58003750 0.88152550 0.89618600 1.0
Cl Cl12 1 0.78641550 0.41406750 0.34038000 1.0
Cl Cl13 1 0.71358450 0.08593250 0.65962000 1.0
Cl Cl14 1 0.71358450 0.91406750 0.15962000 1.0
Cl Cl15 1 0.78641550 0.58593250 0.84038000 1.0
Cl Cl16 1 0.84612550 0.04869950 0.95944200 1.0
Cl Cl17 1 0.65387450 0.45130050 0.04055800 1.0
Cl Cl18 1 0.65387450 0.54869950 0.54055800 1.0
Cl Cl19 1 0.84612550 0.95130050 0.45944200 1.0
Cl Cl20 1 0.08003750 0.61847450 0.39618600 1.0
Cl Cl21 1 0.41996250 0.88152550 0.60381400 1.0
Cl Cl22 1 0.41996250 0.11847450 0.10381400 1.0
Cl Cl23 1 0.08003750 0.38152550 0.89618600 1.0
Cl Cl24 1 0.28641550 0.91406750 0.34038000 1.0
Cl Cl25 1 0.21358450 0.58593250 0.65962000 1.0
Cl Cl26 1 0.21358450 0.41406750 0.15962000 1.0
Cl Cl27 1 0.28641550 0.08593250 0.84038000 1.0
Cl Cl28 1 0.34612550 0.54869950 0.95944200 1.0
Cl Cl29 1 0.15387450 0.95130050 0.04055800 1.0
Cl Cl30 1 0.15387450 0.04869950 0.54055800 1.0
Cl Cl31 1 0.34612550 0.45130050 0.45944200 1.0
| [
[
0.7560877588456939,
0,
9.217511745
],
[
5.6479622381533465,
0,
3.0725039150000004
],
[
1.601012499249759,
2.95896273850497,
5.5298249760009455
],
[
4.80303749774928,
2.95896273850497,
11.674832806000946
],
[
0.7587166213694607,
4.970613556277... | [
[
6.404049996999042,
0,
3.921349665202247e-16
],
[
-3.2020249984995224,
5.91792547700994,
-1.2303657079981092
],
[
0,
0,
12.29001566
]
] | [
19,
19,
74,
74,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.594422 | 0 | 0 | 15 | 15 | [
"Cl",
"K",
"W"
] |
mp-1173492 | mp-1173492 | Nb2NiO6 | # generated using pymatgen
data_Nb2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68803859
_cell_length_b 5.68797360
_cell_length_c 7.49293683
_cell_angle_alpha 108.22415118
_cell_angle_beta 108.22384085
_cell_angle_gamma 72.00856077
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2NiO6
_chemical_formula_sum 'Nb4 Ni2 O12'
_cell_volume 212.64296983
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66669000 0.66669400 0.16685400 1
Nb Nb1 1 0.66661200 0.66661100 0.66682000 1
Nb Nb2 1 0.01153800 0.01153500 0.48267100 1
Nb Nb3 1 0.32176900 0.32177600 0.85064200 1
Ni Ni4 1 0.32482800 0.32482600 0.32893200 1
Ni Ni5 1 0.00846700 0.00848000 0.00435700 1
O O6 1 0.43305200 0.43300200 0.12709400 1
O O7 1 0.90028400 0.90032600 0.20622800 1
O O8 1 0.37566100 0.95760300 0.16660600 1
O O9 1 0.95763700 0.37569900 0.16657100 1
O O10 1 0.77148700 0.77146800 0.46737600 1
O O11 1 0.56188500 0.56190200 0.86591200 1
O O12 1 0.10024200 0.10020400 0.79134600 1
O O13 1 0.23309100 0.23313600 0.54196600 1
O O14 1 0.30869200 0.70874000 0.50778700 1
O O15 1 0.70874600 0.30866600 0.50780800 1
O O16 1 0.02470000 0.62461900 0.82552500 1
O O17 1 0.62461700 0.02471300 0.82550400 1
| # generated using pymatgen
data_Nb2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20288763
_cell_length_b 6.68733973
_cell_length_c 7.49293683
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.74185868
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2NiO6
_chemical_formula_sum 'Nb8 Ni4 O24'
_cell_volume 425.28593960
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb1 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb2 1 0.65511000 0.50000000 0.68397350 1.0
Nb Nb3 1 0.34489000 0.50000000 0.31602650 1.0
Nb Nb4 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb5 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb6 1 0.15511000 0.00000000 0.68397350 1.0
Nb Nb7 1 0.84489000 0.00000000 0.31602650 1.0
Ni Ni8 1 0.34181950 0.50000000 0.83771250 1.0
Ni Ni9 1 0.65818050 0.50000000 0.16228750 1.0
Ni Ni10 1 0.84181950 0.00000000 0.83771250 1.0
Ni Ni11 1 0.15818050 0.00000000 0.16228750 1.0
O O12 1 0.23361950 0.50000000 0.03955050 1.0
O O13 1 0.76638050 0.50000000 0.96044950 1.0
O O14 1 0.00000000 0.20902800 0.00000000 1.0
O O15 1 0.00000000 0.79097200 0.00000000 1.0
O O16 1 0.89516900 0.50000000 0.69926850 1.0
O O17 1 0.10483100 0.50000000 0.30073150 1.0
O O18 1 0.56642350 0.50000000 0.37529850 1.0
O O19 1 0.43357650 0.50000000 0.62470150 1.0
O O20 1 0.15793050 0.29997500 0.65885750 1.0
O O21 1 0.15793050 0.70002500 0.65885750 1.0
O O22 1 0.34206950 0.20002500 0.34114250 1.0
O O23 1 0.34206950 0.79997500 0.34114250 1.0
O O24 1 0.73361950 0.00000000 0.03955050 1.0
O O25 1 0.26638050 0.00000000 0.96044950 1.0
O O26 1 0.50000000 0.70902800 0.00000000 1.0
O O27 1 0.50000000 0.29097200 0.00000000 1.0
O O28 1 0.39516900 0.00000000 0.69926850 1.0
O O29 1 0.60483100 0.00000000 0.30073150 1.0
O O30 1 0.06642350 0.00000000 0.37529850 1.0
O O31 1 0.93357650 0.00000000 0.62470150 1.0
O O32 1 0.65793050 0.79997500 0.65885750 1.0
O O33 1 0.65793050 0.20002500 0.65885750 1.0
O O34 1 0.84206950 0.70002500 0.34114250 1.0
O O35 1 0.84206950 0.29997500 0.34114250 1.0
| [
[
4.444440123625557,
3.501866043456561,
8.614478053381232
],
[
4.444440123625557,
3.501866043456561,
4.868264398233452
],
[
0.07690371721972294,
0.06060679561410272,
3.917356364510465
],
[
2.1451623998746587,
1.6901879024054618,
2.2638844949754064
],
[... | [
[
5.4026666215239585,
0,
1.7788302479348215
],
[
1.2639935639143776,
5.252799065184843,
1.778821309886258
],
[
0,
0,
7.49293683
]
] | [
41,
41,
41,
41,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.594984 | 1.8656 | 0.064289 | 12 | 12 | [
"Nb",
"Ni",
"O"
] |
mp-1227569 | mp-1227569 | Ca2LaRuO6 | # generated using pymatgen
data_Ca2LaRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65373469
_cell_length_b 5.90370461
_cell_length_c 8.16792933
_cell_angle_alpha 90.54956723
_cell_angle_beta 89.67398800
_cell_angle_gamma 90.08512136
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2LaRuO6
_chemical_formula_sum 'Ca4 La2 Ru2 O12'
_cell_volume 272.61174482
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.00000000 0.50000000 1
Ca Ca1 1 0.00000000 0.50000000 0.00000000 1
Ca Ca2 1 0.98676300 0.05273100 0.75348700 1
Ca Ca3 1 0.01323700 0.94726900 0.24651300 1
La La4 1 0.51409800 0.55932500 0.74791600 1
La La5 1 0.48590200 0.44067500 0.25208400 1
Ru Ru6 1 0.00000000 0.50000000 0.50000000 1
Ru Ru7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.70632100 0.32505300 0.54312000 1
O O9 1 0.29367900 0.67494700 0.45688000 1
O O10 1 0.82554300 0.77823600 0.56994300 1
O O11 1 0.17445700 0.22176400 0.43005700 1
O O12 1 0.38515200 0.95737900 0.77098400 1
O O13 1 0.61484800 0.04262100 0.22901600 1
O O14 1 0.10464700 0.44573000 0.72924400 1
O O15 1 0.89535300 0.55427000 0.27075600 1
O O16 1 0.78105600 0.81819600 0.93993400 1
O O17 1 0.21894400 0.18180400 0.06006600 1
O O18 1 0.66928100 0.28637800 0.94189000 1
O O19 1 0.33071900 0.71362200 0.05811000 1
| # generated using pymatgen
data_Ca2LaRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65373469
_cell_length_b 5.90370461
_cell_length_c 8.16792933
_cell_angle_alpha 89.45043277
_cell_angle_beta 89.67398800
_cell_angle_gamma 89.91487864
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2LaRuO6
_chemical_formula_sum 'Ca4 La2 Ru2 O12'
_cell_volume 272.61174481
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca2 1 0.01323700 0.05273100 0.24651300 1.0
Ca Ca3 1 0.98676300 0.94726900 0.75348700 1.0
La La4 1 0.48590200 0.55932500 0.25208400 1.0
La La5 1 0.51409800 0.44067500 0.74791600 1.0
Ru Ru6 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.29367900 0.32505300 0.45688000 1.0
O O9 1 0.70632100 0.67494700 0.54312000 1.0
O O10 1 0.17445700 0.77823600 0.43005700 1.0
O O11 1 0.82554300 0.22176400 0.56994300 1.0
O O12 1 0.61484800 0.95737900 0.22901600 1.0
O O13 1 0.38515200 0.04262100 0.77098400 1.0
O O14 1 0.89535300 0.44573000 0.27075600 1.0
O O15 1 0.10464700 0.55427000 0.72924400 1.0
O O16 1 0.21894400 0.81819600 0.06006600 1.0
O O17 1 0.78105600 0.18180400 0.93993400 1.0
O O18 1 0.33071900 0.28637800 0.05811000 1.0
O O19 1 0.66928100 0.71362200 0.94189000 1.0
| [
[
2.8268215839301822,
0,
4.1000494047804645
],
[
0.004224380516920283,
2.951713495272092,
0.02831301770691406
],
[
0.07528278623104277,
0.31129360863838534,
2.0169125378006436
],
[
5.586809142663162,
5.592133381905799,
6.239812307174113
],
[
2.7518... | [
[
5.6536431678603645,
0,
0.03216947956092964
],
[
0.008448761033840565,
5.903426990544184,
0.05662603541382811
],
[
0,
0,
8.16792933
]
] | [
20,
20,
20,
20,
57,
57,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.860469 | 0.4285 | 0 | 2 | 2 | [
"Ca",
"La",
"O",
"Ru"
] |
mp-1093 | mp-1093 | ThGe | # generated using pymatgen
data_ThGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30417878
_cell_length_b 4.30417878
_cell_length_c 4.30417878
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGe
_chemical_formula_sum 'Th1 Ge1'
_cell_volume 56.38400321
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.50000000 1
Ge Ge1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_ThGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08702801
_cell_length_b 6.08702801
_cell_length_c 6.08702801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGe
_chemical_formula_sum 'Th4 Ge4'
_cell_volume 225.53601347
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.00000000 1.0
Th Th1 1 0.00000000 0.00000000 0.50000000 1.0
Th Th2 1 0.50000000 0.50000000 0.50000000 1.0
Th Th3 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge4 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge5 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge6 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge7 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.485018777273277,
1.7571736287858344,
4.304178779999999
],
[
0,
0,
0
]
] | [
[
3.727528165909913,
0,
2.1520893899999995
],
[
1.2425093886366385,
3.514347257571671,
2.1520893899999995
],
[
0,
0,
4.30417878
]
] | [
90,
32
] | [
1,
1,
1
] | -0.766802 | 0 | 0 | 225 | 225 | [
"Th",
"Ge"
] |
mp-549970 | mp-549970 | Ba2ZnReO6 | # generated using pymatgen
data_Ba2ZnReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80688817
_cell_length_b 5.80688817
_cell_length_c 5.80688817
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZnReO6
_chemical_formula_sum 'Ba2 Zn1 Re1 O6'
_cell_volume 138.45715022
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Re Re3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.26248300 0.26248300 0.73751700 1
O O5 1 0.73751700 0.26248300 0.26248300 1
O O6 1 0.26248300 0.73751700 0.26248300 1
O O7 1 0.26248300 0.73751700 0.73751700 1
O O8 1 0.73751700 0.26248300 0.73751700 1
O O9 1 0.73751700 0.73751700 0.26248300 1
| # generated using pymatgen
data_Ba2ZnReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21218001
_cell_length_b 8.21218001
_cell_length_c 8.21218001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZnReO6
_chemical_formula_sum 'Ba8 Zn4 Re4 O24'
_cell_volume 553.82860193
_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
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
Re Re12 1 0.00000000 0.50000000 0.00000000 1.0
Re Re13 1 0.00000000 0.00000000 0.50000000 1.0
Re Re14 1 0.50000000 0.50000000 0.50000000 1.0
Re Re15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.76248300 0.50000000 0.00000000 1.0
O O17 1 0.00000000 0.26248300 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.76248300 1.0
O O19 1 0.00000000 0.73751700 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.23751700 1.0
O O21 1 0.73751700 0.00000000 0.00000000 1.0
O O22 1 0.76248300 0.00000000 0.50000000 1.0
O O23 1 0.00000000 0.76248300 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.26248300 1.0
O O25 1 0.00000000 0.23751700 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.73751700 1.0
O O27 1 0.73751700 0.50000000 0.50000000 1.0
O O28 1 0.26248300 0.50000000 0.50000000 1.0
O O29 1 0.50000000 0.26248300 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.26248300 1.0
O O31 1 0.50000000 0.73751700 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.73751700 1.0
O O33 1 0.23751700 0.00000000 0.50000000 1.0
O O34 1 0.26248300 0.00000000 0.00000000 1.0
O O35 1 0.50000000 0.76248300 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.76248300 1.0
O O37 1 0.50000000 0.23751700 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.23751700 1.0
O O39 1 0.23751700 0.50000000 0.00000000 1.0
| [
[
1.676304224051776,
1.185326084158664,
2.903444084999999
],
[
5.028912672155329,
3.5559782524759953,
8.710332254999999
],
[
0,
0,
0
],
[
3.3526084481035525,
2.3706521683173296,
5.806888169999998
],
[
1.7600054465671298,
1.2445117861928756,
... | [
[
5.02891267215533,
0,
2.9034440849999994
],
[
1.6763042240517756,
4.74130433663466,
2.9034440849999994
],
[
0,
0,
5.80688817
]
] | [
56,
56,
30,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.534218 | 0 | 0.016982 | 225 | 225 | [
"Ba",
"Zn",
"Re",
"O"
] |
mp-1184829 | mp-1184829 | InFeRh2 | # generated using pymatgen
data_InFeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43576569
_cell_length_b 4.43576569
_cell_length_c 4.43576569
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InFeRh2
_chemical_formula_sum 'In1 Fe1 Rh2'
_cell_volume 61.71500872
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_InFeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27312000
_cell_length_b 6.27312000
_cell_length_c 6.27312000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InFeRh2
_chemical_formula_sum 'In4 Fe4 Rh8'
_cell_volume 246.86003468
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.00000000 0.50000000 0.50000000 1.0
In In2 1 0.50000000 0.00000000 0.50000000 1.0
In In3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.5609905151836063,
1.810893759840759,
4.43576569
],
[
3.841485772775409,
2.7163406397611376,
6.653648535
],
[
1.2804952575918032,
0.9054468799203795,
2.217882844999999
]
] | [
[
3.8414857727754095,
0,
2.2178828449999997
],
[
1.2804952575918025,
3.6217875196815164,
2.2178828449999997
],
[
0,
0,
4.43576569
]
] | [
49,
26,
45,
45
] | [
1,
1,
1
] | -0.213818 | 0 | 0.013767 | 225 | 225 | [
"Fe",
"In",
"Rh"
] |
mp-1237566 | mp-1237566 | Rb3CrF6 | # generated using pymatgen
data_Rb3CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02998800
_cell_length_b 7.04755697
_cell_length_c 7.10043387
_cell_angle_alpha 101.32445164
_cell_angle_beta 101.40386174
_cell_angle_gamma 105.06279787
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3CrF6
_chemical_formula_sum 'Rb3 Cr1 F6'
_cell_volume 321.38461606
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1
Rb Rb1 1 0.50000000 0.00000000 0.00000000 1
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.96150600 0.20601500 0.20642500 1
F F5 1 0.03849400 0.79398500 0.79357500 1
F F6 1 0.19678500 0.93577000 0.19531800 1
F F7 1 0.80321500 0.06423000 0.80468200 1
F F8 1 0.21372700 0.20228500 0.94225000 1
F F9 1 0.78627300 0.79771500 0.05775000 1
| # generated using pymatgen
data_Rb3CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02998800
_cell_length_b 7.04755697
_cell_length_c 7.10043387
_cell_angle_alpha 101.32445164
_cell_angle_beta 101.40386174
_cell_angle_gamma 105.06279787
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3CrF6
_chemical_formula_sum 'Rb3 Cr1 F6'
_cell_volume 321.38461581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb1 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1.0
F F4 1 0.96150600 0.20601500 0.20642500 1.0
F F5 1 0.03849400 0.79398500 0.79357500 1.0
F F6 1 0.19678500 0.93577000 0.19531800 1.0
F F7 1 0.80321500 0.06423000 0.80468200 1.0
F F8 1 0.21372700 0.20228500 0.94225000 1.0
F F9 1 0.78627300 0.79771500 0.05775000 1.0
| [
[
0,
0,
3.550216935
],
[
3.445600462169623,
0,
-0.6949966008064247
],
[
-1.073763198721907,
3.284091801351676,
-0.6919454058768629
],
[
0,
0,
0
],
[
6.183508385188343,
1.3531443449109313,
-0.15588200727865809
],
[
-1.439833858292911... | [
[
6.891200924339246,
0,
-1.3899932016128493
],
[
-2.147526397443814,
6.568183602703352,
-1.3838908117537259
],
[
0,
0,
7.10043387
]
] | [
37,
37,
37,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.021293 | 4.3429 | 0.053576 | 2 | 2 | [
"Cr",
"F",
"Rb"
] |
mp-865050 | mp-865050 | HfMgRh2 | # generated using pymatgen
data_HfMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51177826
_cell_length_b 4.51177826
_cell_length_c 4.51177826
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMgRh2
_chemical_formula_sum 'Hf1 Mg1 Rh2'
_cell_volume 64.94238632
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 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_HfMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38061801
_cell_length_b 6.38061801
_cell_length_c 6.38061801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMgRh2
_chemical_formula_sum 'Hf4 Mg4 Rh8'
_cell_volume 259.76954597
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg7 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
| [
[
2.6048763929349015,
1.8419257615970228,
4.511778259999999
],
[
0,
0,
0
],
[
3.9073145894023527,
2.7628886423955334,
6.767667389999999
],
[
1.302438196467451,
0.9209628807985107,
2.2558891299999995
]
] | [
[
3.907314589402352,
0,
2.2558891299999995
],
[
1.3024381964674518,
3.6838515231940447,
2.2558891299999995
],
[
0,
0,
4.51177826
]
] | [
72,
12,
45,
45
] | [
1,
1,
1
] | -0.871256 | 0 | 0 | 225 | 225 | [
"Hf",
"Mg",
"Rh"
] |
mp-1222259 | mp-1222259 | LuTh | # generated using pymatgen
data_LuTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05475311
_cell_length_b 6.05475311
_cell_length_c 6.05475335
_cell_angle_alpha 33.77284644
_cell_angle_beta 33.77284644
_cell_angle_gamma 33.77284266
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTh
_chemical_formula_sum 'Lu1 Th1'
_cell_volume 61.11990624
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Th Th1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LuTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51751423
_cell_length_b 3.51751423
_cell_length_c 17.11203101
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTh
_chemical_formula_sum 'Lu3 Th3'
_cell_volume 183.35971074
_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
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.66666667 0.33333333 0.33333333 1.0
Lu Lu2 1 0.33333333 0.66666667 0.66666667 1.0
Th Th3 1 0.66666667 0.33333333 0.83333333 1.0
Th Th4 1 0.33333333 0.66666667 0.16666667 1.0
Th Th5 1 1.00000000 1.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.44684415561859,
1.4995527920647467,
4.049128520868552
]
] | [
[
3.3658477509336713,
0,
1.0217518458685526
],
[
1.5278405603035088,
2.999105584129494,
1.0217518458685526
],
[
0,
0,
6.05475335
]
] | [
71,
90
] | [
1,
1,
1
] | 0.02445 | 0 | 0.02445 | 166 | 166 | [
"Lu",
"Th"
] |
mp-10851 | mp-10851 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10537573
_cell_length_b 5.10537573
_cell_length_c 5.59136400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999650
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si3 O6'
_cell_volume 126.21292506
_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
Si Si0 1 0.00000000 0.50000000 0.33333300 1
Si Si1 1 0.50000000 0.50000000 0.66666700 1
Si Si2 1 0.50000000 0.00000000 0.00000000 1
O O3 1 0.58346700 0.79173300 0.83333300 1
O O4 1 0.79173300 0.58346700 0.50000000 1
O O5 1 0.79173300 0.20826700 0.16666700 1
O O6 1 0.41653300 0.20826700 0.83333300 1
O O7 1 0.20826700 0.41653300 0.50000000 1
O O8 1 0.20826700 0.79173300 0.16666700 1
| # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10537573
_cell_length_b 5.10537573
_cell_length_c 5.59136400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si3 O6'
_cell_volume 126.21292062
_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
Si Si0 1 0.00000000 0.50000000 0.33333333 1.0
Si Si1 1 0.50000000 0.50000000 0.66666667 1.0
Si Si2 1 0.50000000 0.00000000 0.00000000 1.0
O O3 1 0.58346700 0.79173350 0.83333333 1.0
O O4 1 0.79173350 0.58346700 0.50000000 1.0
O O5 1 0.79173350 0.20826650 0.16666667 1.0
O O6 1 0.41653300 0.20826650 0.83333333 1.0
O O7 1 0.20826650 0.41653300 0.50000000 1.0
O O8 1 0.20826650 0.79173350 0.16666667 1.0
| [
[
-1.2763440000217605,
2.210692500038552,
3.7275760000000004
],
[
2.552688000043521,
9.784436205005304e-17,
1.8637880000000009
],
[
1.2763440000217603,
2.2106925000385527,
5.5913640000000004
],
[
1.5949194624271923,
0.9208241684260585,
0.9318958637880006
... | [
[
5.105376000087042,
0,
1.4462353157805795e-15
],
[
-2.5526880000435215,
4.421385000077105,
3.12614102309454e-16
],
[
0,
0,
5.591364
]
] | [
14,
14,
14,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.254485 | 5.5371 | 0.012695 | 181 | 181 | [
"O",
"Si"
] |
mp-1102217 | mp-1102217 | NdRu2 | # generated using pymatgen
data_NdRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33079038
_cell_length_b 5.33079038
_cell_length_c 9.18197500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000471
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdRu2
_chemical_formula_sum 'Nd4 Ru8'
_cell_volume 225.96955354
_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 0.33333300 0.66666700 0.43356300 1
Nd Nd1 1 0.66666700 0.33333300 0.56643700 1
Nd Nd2 1 0.66666700 0.33333300 0.93356300 1
Nd Nd3 1 0.33333300 0.66666700 0.06643700 1
Ru Ru4 1 0.00000000 0.00000000 0.50000000 1
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1
Ru Ru6 1 0.82978200 0.17021800 0.25000000 1
Ru Ru7 1 0.82978200 0.65956400 0.25000000 1
Ru Ru8 1 0.34043600 0.17021800 0.25000000 1
Ru Ru9 1 0.17021800 0.82978200 0.75000000 1
Ru Ru10 1 0.17021800 0.34043600 0.75000000 1
Ru Ru11 1 0.65956400 0.82978200 0.75000000 1
| # generated using pymatgen
data_NdRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33079038
_cell_length_b 5.33079038
_cell_length_c 9.18197500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdRu2
_chemical_formula_sum 'Nd4 Ru8'
_cell_volume 225.96956433
_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 0.33333333 0.66666667 0.43356300 1.0
Nd Nd1 1 0.66666667 0.33333333 0.56643700 1.0
Nd Nd2 1 0.66666667 0.33333333 0.93356300 1.0
Nd Nd3 1 0.33333333 0.66666667 0.06643700 1.0
Ru Ru4 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru6 1 0.82978200 0.17021800 0.25000000 1.0
Ru Ru7 1 0.82978200 0.65956400 0.25000000 1.0
Ru Ru8 1 0.34043600 0.17021800 0.25000000 1.0
Ru Ru9 1 0.17021800 0.82978200 0.75000000 1.0
Ru Ru10 1 0.17021800 0.34043600 0.75000000 1.0
Ru Ru11 1 0.65956400 0.82978200 0.75000000 1.0
| [
[
2.665395000246183,
1.538866666961371,
5.201010373075001
],
[
6.167435081248759e-16,
3.0777333339227426,
3.980964626925001
],
[
6.167435081248759e-16,
3.0777333339227426,
0.6100228730750004
],
[
2.665395000246183,
1.538866666961371,
8.571952126925002
],... | [
[
5.330790000492364,
0,
1.510089905149119e-15
],
[
-2.6653950002461815,
4.616600000884114,
3.264167687896251e-16
],
[
0,
0,
9.181975
]
] | [
60,
60,
60,
60,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.156739 | 0 | 0 | 194 | 194 | [
"Nd",
"Ru"
] |
mp-1095309 | mp-1095309 | LaAsO4 | # generated using pymatgen
data_LaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05157164
_cell_length_b 7.05157164
_cell_length_c 7.05157164
_cell_angle_alpha 136.36334633
_cell_angle_beta 136.36334633
_cell_angle_gamma 63.41909358
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAsO4
_chemical_formula_sum 'La2 As2 O8'
_cell_volume 164.81968689
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
La La1 1 0.00000000 0.00000000 0.00000000 1
As As2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.30311200 0.92143400 0.87758200 1
O O5 1 0.04385200 0.42553000 0.12241800 1
O O6 1 0.17553000 0.55311200 0.88167800 1
O O7 1 0.67143400 0.29385200 0.11832200 1
O O8 1 0.44688800 0.32856600 0.62241800 1
O O9 1 0.70614800 0.82447000 0.37758200 1
O O10 1 0.57447000 0.69688800 0.61832200 1
O O11 1 0.07856600 0.95614800 0.38167800 1
| # generated using pymatgen
data_LaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24164200
_cell_length_b 5.24164200
_cell_length_c 11.99787600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAsO4
_chemical_formula_sum 'La4 As4 O16'
_cell_volume 329.63937420
_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 0.50000000 0.50000000 1.0
La La1 1 0.00000000 0.50000000 0.25000000 1.0
La La2 1 0.00000000 0.00000000 0.00000000 1.0
La La3 1 0.50000000 0.00000000 0.75000000 1.0
As As4 1 0.00000000 0.00000000 0.50000000 1.0
As As5 1 0.50000000 0.00000000 0.25000000 1.0
As As6 1 0.50000000 0.50000000 0.00000000 1.0
As As7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.87037000 0.24795200 0.42348200 1.0
O O9 1 0.12963000 0.75204800 0.42348200 1.0
O O10 1 0.24795200 0.62963000 0.67348200 1.0
O O11 1 0.75204800 0.37037000 0.67348200 1.0
O O12 1 0.62963000 0.75204800 0.32651800 1.0
O O13 1 0.37037000 0.24795200 0.32651800 1.0
O O14 1 0.75204800 0.87037000 0.57651800 1.0
O O15 1 0.24795200 0.12963000 0.57651800 1.0
O O16 1 0.37037000 0.74795200 0.92348200 1.0
O O17 1 0.62963000 0.25204800 0.92348200 1.0
O O18 1 0.74795200 0.12963000 0.17348200 1.0
O O19 1 0.25204800 0.87037000 0.17348200 1.0
O O20 1 0.12963000 0.25204800 0.82651800 1.0
O O21 1 0.87037000 0.74795200 0.82651800 1.0
O O22 1 0.25204800 0.37037000 0.07651800 1.0
O O23 1 0.74795200 0.62963000 0.07651800 1.0
| [
[
3.454645348608473,
1.200815056679502,
1.577651965489954
],
[
0,
0,
0
],
[
0.6316012044413877,
3.6024451700385063,
1.577651965380933
],
[
2.04312327652493,
2.4016301133590043,
-1.948133854564556
],
[
1.143114012413032,
2.043931324275314,
1... | [
[
4.866167420692015,
0,
-1.948133854455535
],
[
-0.779920867642155,
4.803260226718009,
-1.9481338546735767
],
[
0,
0,
7.051571639999999
]
] | [
57,
57,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.826365 | 3.7988 | 0.015806 | 88 | 88 | [
"As",
"La",
"O"
] |
mp-13940 | mp-13940 | Sr2TmReO6 | # generated using pymatgen
data_Sr2TmReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85796532
_cell_length_b 5.85796532
_cell_length_c 5.85796532
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TmReO6
_chemical_formula_sum 'Sr2 Tm1 Re1 O6'
_cell_volume 142.14297160
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Tm Tm2 1 0.50000000 0.50000000 0.50000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76202900 0.76202900 0.23797100 1
O O5 1 0.76202900 0.23797100 0.76202900 1
O O6 1 0.23797100 0.76202900 0.23797100 1
O O7 1 0.76202900 0.23797100 0.23797100 1
O O8 1 0.23797100 0.23797100 0.76202900 1
O O9 1 0.23797100 0.76202900 0.76202900 1
| # generated using pymatgen
data_Sr2TmReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28441400
_cell_length_b 8.28441400
_cell_length_c 8.28441400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TmReO6
_chemical_formula_sum 'Sr8 Tm4 Re4 O24'
_cell_volume 568.57188710
_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 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm8 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm9 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm10 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm11 1 0.50000000 0.00000000 0.00000000 1.0
Re Re12 1 0.00000000 0.00000000 0.00000000 1.0
Re Re13 1 0.00000000 0.50000000 0.50000000 1.0
Re Re14 1 0.50000000 0.00000000 0.50000000 1.0
Re Re15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.76202900 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.26202900 1.0
O O18 1 0.00000000 0.50000000 0.73797100 1.0
O O19 1 0.00000000 0.23797100 0.00000000 1.0
O O20 1 0.73797100 0.50000000 0.00000000 1.0
O O21 1 0.00000000 0.76202900 0.00000000 1.0
O O22 1 0.76202900 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.76202900 1.0
O O24 1 0.00000000 0.00000000 0.23797100 1.0
O O25 1 0.00000000 0.73797100 0.50000000 1.0
O O26 1 0.73797100 0.00000000 0.50000000 1.0
O O27 1 0.00000000 0.26202900 0.50000000 1.0
O O28 1 0.26202900 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.76202900 1.0
O O30 1 0.50000000 0.50000000 0.23797100 1.0
O O31 1 0.50000000 0.23797100 0.50000000 1.0
O O32 1 0.23797100 0.50000000 0.50000000 1.0
O O33 1 0.50000000 0.76202900 0.50000000 1.0
O O34 1 0.26202900 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.26202900 1.0
O O36 1 0.50000000 0.00000000 0.73797100 1.0
O O37 1 0.50000000 0.73797100 0.00000000 1.0
O O38 1 0.23797100 0.00000000 0.00000000 1.0
O O39 1 0.50000000 0.26202900 0.00000000 1.0
| [
[
1.6910489272027458,
1.195752163743298,
2.92898266
],
[
5.073146781608238,
3.587256491229896,
8.786947979999999
],
[
3.382097854405491,
2.3915043274865977,
5.85796532
],
[
0,
0,
0
],
[
5.154513291789525,
3.6447913023405683,
5.85796532
],... | [
[
5.073146781608239,
0,
2.9289826599999995
],
[
1.6910489272027454,
4.783008654973194,
2.9289826599999995
],
[
0,
0,
5.85796532
]
] | [
38,
38,
69,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.050287 | 0 | 0.05835 | 225 | 225 | [
"O",
"Re",
"Sr",
"Tm"
] |
mp-675179 | mp-675179 | Ba3Bi2F12 | # generated using pymatgen
data_Ba3Bi2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40426800
_cell_length_b 4.45307845
_cell_length_c 17.84169911
_cell_angle_alpha 91.40573061
_cell_angle_beta 95.01309269
_cell_angle_gamma 119.10638210
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Bi2F12
_chemical_formula_sum 'Ba3 Bi2 F12'
_cell_volume 303.65825129
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08813100 0.98538900 0.00578200 1
Ba Ba1 1 0.89732900 0.40409600 0.21171400 1
Ba Ba2 1 0.66332500 0.81601800 0.41668000 1
Bi Bi3 1 0.44558600 0.31024900 0.62080600 1
Bi Bi4 1 0.38333600 0.72405500 0.82121400 1
F F5 1 0.78909900 0.33956400 0.06266300 1
F F6 1 0.19672700 0.04733600 0.16153900 1
F F7 1 0.59491900 0.76213800 0.26468900 1
F F8 1 0.01810900 0.47346600 0.62636400 1
F F9 1 0.97111400 0.46234000 0.36792000 1
F F10 1 0.35056800 0.16740100 0.47804500 1
F F11 1 0.66440100 0.79234600 0.56286300 1
F F12 1 0.94022600 0.85168200 0.85244500 1
F F13 1 0.65611200 0.74320000 0.70654100 1
F F14 1 0.39825600 0.13362900 0.74718600 1
F F15 1 0.63727500 0.19654000 0.89166000 1
F F16 1 0.37548700 0.61055100 0.95189000 1
| # generated using pymatgen
data_Ba3Bi2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40426800
_cell_length_b 4.45307845
_cell_length_c 17.84169911
_cell_angle_alpha 91.40573061
_cell_angle_beta 95.01309269
_cell_angle_gamma 119.10638210
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Bi2F12
_chemical_formula_sum 'Ba3 Bi2 F12'
_cell_volume 303.65825121
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08813100 0.98538900 0.00578200 1.0
Ba Ba1 1 0.89732900 0.40409600 0.21171400 1.0
Ba Ba2 1 0.66332500 0.81601800 0.41668000 1.0
Bi Bi3 1 0.44558600 0.31024900 0.62080600 1.0
Bi Bi4 1 0.38333600 0.72405500 0.82121400 1.0
F F5 1 0.78909900 0.33956400 0.06266300 1.0
F F6 1 0.19672700 0.04733600 0.16153900 1.0
F F7 1 0.59491900 0.76213800 0.26468900 1.0
F F8 1 0.01810900 0.47346600 0.62636400 1.0
F F9 1 0.97111400 0.46234000 0.36792000 1.0
F F10 1 0.35056800 0.16740100 0.47804500 1.0
F F11 1 0.66440100 0.79234600 0.56286300 1.0
F F12 1 0.94022600 0.85168200 0.85244500 1.0
F F13 1 0.65611200 0.74320000 0.70654100 1.0
F F14 1 0.39825600 0.13362900 0.74718600 1.0
F F15 1 0.63727500 0.19654000 0.89166000 1.0
F F16 1 0.37548700 0.61055100 0.95189000 1.0
| [
[
-1.7654449699779213,
3.8224984272136076,
-0.038404878940132885
],
[
3.0544045789164196,
1.5675599427670799,
3.3878466720637133
],
[
1.128083279571823,
3.165478325390271,
7.0898472445211524
],
[
1.277382088164615,
1.2035108110041766,
10.87085296869804
]... | [
[
4.387420600594034,
0,
-0.3848598307268352
],
[
-2.1840235023212906,
3.879177083581822,
-0.10924366057705755
],
[
0,
0,
17.84169911
]
] | [
56,
56,
56,
83,
83,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.478205 | 5.1073 | 0.065891 | 1 | 1 | [
"Ba",
"Bi",
"F"
] |
mp-1018940 | mp-1018940 | PrSe2 | # generated using pymatgen
data_PrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18724500
_cell_length_b 4.18724500
_cell_length_c 8.66765300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSe2
_chemical_formula_sum 'Pr2 Se4'
_cell_volume 151.97013938
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72551200 1
Pr Pr1 1 0.50000000 0.00000000 0.27448800 1
Se Se2 1 0.00000000 0.50000000 0.36708600 1
Se Se3 1 0.50000000 0.00000000 0.63291400 1
Se Se4 1 0.00000000 0.00000000 0.00000000 1
Se Se5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_PrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18724500
_cell_length_b 4.18724500
_cell_length_c 8.66765300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSe2
_chemical_formula_sum 'Pr2 Se4'
_cell_volume 151.97013938
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72551200 1.0
Pr Pr1 1 0.50000000 0.00000000 0.27448800 1.0
Se Se2 1 0.00000000 0.50000000 0.36708600 1.0
Se Se3 1 0.50000000 0.00000000 0.63291400 1.0
Se Se4 1 0.00000000 0.00000000 0.00000000 1.0
Se Se5 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
-1.2819740466239398e-16,
2.0936225,
6.288486263336
],
[
2.0936225,
0,
2.379166736664
],
[
-1.2819740466239398e-16,
2.0936225,
3.181774069158
],
[
2.0936225,
0,
5.4858789308419995
],
[
0,
0,
0
],
[
2.0936225,
2.0936225,
2.5... | [
[
4.187245,
0,
2.5639480932478795e-16
],
[
-2.5639480932478795e-16,
4.187245,
2.5639480932478795e-16
],
[
0,
0,
8.667653
]
] | [
59,
59,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.923382 | 0 | 0.022258 | 129 | 129 | [
"Pr",
"Se"
] |
mp-644229 | mp-644229 | Sr(AlH)2 | # generated using pymatgen
data_Sr(AlH)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53948360
_cell_length_b 4.53948360
_cell_length_c 4.70887600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999414
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AlH)2
_chemical_formula_sum 'Sr1 Al2 H2'
_cell_volume 84.03511797
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.66666700 0.33333300 0.53933400 1
Al Al2 1 0.33333300 0.66666700 0.46066600 1
H H3 1 0.66666700 0.33333300 0.90298800 1
H H4 1 0.33333300 0.66666700 0.09701200 1
| # generated using pymatgen
data_Sr(AlH)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53948360
_cell_length_b 4.53948360
_cell_length_c 4.70887600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AlH)2
_chemical_formula_sum 'Sr1 Al2 H2'
_cell_volume 84.03511308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.66666667 0.33333333 0.53933400 1.0
Al Al2 1 0.33333333 0.66666667 0.46066600 1.0
H H3 1 0.66666667 0.33333333 0.90298800 1.0
H H4 1 0.33333333 0.66666667 0.09701200 1.0
| [
[
0,
0,
0
],
[
4.100041789101003e-16,
2.620872001061627,
2.1692190714160007
],
[
2.2697420010398095,
1.3104360005308138,
2.5396569285840007
],
[
4.100041789101003e-16,
2.620872001061627,
0.4568174785120011
],
[
2.2697420010398095,
1.31043600053... | [
[
4.53948400207962,
0,
1.2859311594516405e-15
],
[
-2.269742001039811,
3.9313080015924413,
2.779632030260952e-16
],
[
0,
0,
4.708876
]
] | [
38,
13,
13,
1,
1
] | [
1,
1,
1
] | -0.366361 | 0 | 0.031794 | 164 | 164 | [
"Sr",
"Al",
"H"
] |
mp-972406 | mp-972406 | YbSi2Ni | # generated using pymatgen
data_YbSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68459855
_cell_length_b 8.68459855
_cell_length_c 3.84254500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.86297031
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSi2Ni
_chemical_formula_sum 'Yb2 Si4 Ni2'
_cell_volume 132.18972940
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89005300 0.10994700 0.25000000 1
Yb Yb1 1 0.10994700 0.89005300 0.75000000 1
Si Si2 1 0.54040100 0.45959900 0.25000000 1
Si Si3 1 0.45959900 0.54040100 0.75000000 1
Si Si4 1 0.24835300 0.75164700 0.25000000 1
Si Si5 1 0.75164700 0.24835300 0.75000000 1
Ni Ni6 1 0.67557000 0.32443000 0.25000000 1
Ni Ni7 1 0.32443000 0.67557000 0.75000000 1
| # generated using pymatgen
data_YbSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07495200
_cell_length_b 16.88442401
_cell_length_c 3.84254500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSi2Ni
_chemical_formula_sum 'Yb4 Si8 Ni4'
_cell_volume 264.37945908
_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 0.10994700 0.75000000 1.0
Yb Yb1 1 0.50000000 0.39005300 0.25000000 1.0
Yb Yb2 1 0.50000000 0.60994700 0.75000000 1.0
Yb Yb3 1 0.00000000 0.89005300 0.25000000 1.0
Si Si4 1 0.00000000 0.45959900 0.75000000 1.0
Si Si5 1 0.50000000 0.04040100 0.25000000 1.0
Si Si6 1 0.50000000 0.25164700 0.75000000 1.0
Si Si7 1 0.00000000 0.24835300 0.25000000 1.0
Si Si8 1 0.50000000 0.95959900 0.75000000 1.0
Si Si9 1 0.00000000 0.54040100 0.25000000 1.0
Si Si10 1 0.00000000 0.75164700 0.75000000 1.0
Si Si11 1 0.50000000 0.74835300 0.25000000 1.0
Ni Ni12 1 0.00000000 0.32443000 0.75000000 1.0
Ni Ni13 1 0.50000000 0.17557000 0.25000000 1.0
Ni Ni14 1 0.50000000 0.82443000 0.75000000 1.0
Ni Ni15 1 0.00000000 0.67557000 0.25000000 1.0
| [
[
2.88190875,
0.43552429638653956,
1.8045800003258352
],
[
0.960636250000001,
3.5256960769436927,
5.92400234888774
],
[
2.8819087500000005,
1.8205729223622018,
7.54348152809766
],
[
0.9606362500000007,
2.140647450968031,
0.18510082111591505
],
[
2.... | [
[
3.842545,
0,
2.352880217414833e-16
],
[
6.370128202712888e-16,
3.9612203733302325,
-0.9560162007864259
],
[
0,
0,
8.68459855
]
] | [
70,
70,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.653385 | 0 | 0 | 63 | 63 | [
"Yb",
"Si",
"Ni"
] |
mp-10076 | mp-10076 | Hf3(NiGe)4 | # generated using pymatgen
data_Hf3(NiGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49174418
_cell_length_b 7.49174418
_cell_length_c 7.49174418
_cell_angle_alpha 149.68595092
_cell_angle_beta 128.38579750
_cell_angle_gamma 61.03827057
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3(NiGe)4
_chemical_formula_sum 'Hf3 Ni4 Ge4'
_cell_volume 164.92595396
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12734600 0.62734600 0.50000000 1
Hf Hf1 1 0.87265400 0.37265400 0.50000000 1
Hf Hf2 1 0.50000000 0.50000000 0.00000000 1
Ni Ni3 1 0.12274400 0.82286200 0.29988200 1
Ni Ni4 1 0.87725600 0.17713800 0.70011800 1
Ni Ni5 1 0.52298000 0.82286200 0.70011800 1
Ni Ni6 1 0.47702000 0.17713800 0.29988200 1
Ge Ge7 1 0.71336600 0.71336600 0.00000000 1
Ge Ge8 1 0.20031700 0.00000000 0.20031700 1
Ge Ge9 1 0.79968300 0.00000000 0.79968300 1
Ge Ge10 1 0.28663400 0.28663400 0.00000000 1
| # generated using pymatgen
data_Hf3(NiGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91766200
_cell_length_b 6.52295200
_cell_length_c 12.90767001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3(NiGe)4
_chemical_formula_sum 'Hf6 Ni8 Ge8'
_cell_volume 329.85190850
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.50000000 0.37265400 1.0
Hf Hf1 1 0.50000000 0.00000000 0.12734600 1.0
Hf Hf2 1 0.50000000 0.50000000 0.00000000 1.0
Hf Hf3 1 0.50000000 0.00000000 0.87265400 1.0
Hf Hf4 1 0.00000000 0.50000000 0.62734600 1.0
Hf Hf5 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.29988200 0.17713800 1.0
Ni Ni7 1 0.50000000 0.20011800 0.32286200 1.0
Ni Ni8 1 0.00000000 0.70011800 0.17713800 1.0
Ni Ni9 1 0.50000000 0.79988200 0.32286200 1.0
Ni Ni10 1 0.50000000 0.79988200 0.67713800 1.0
Ni Ni11 1 0.00000000 0.70011800 0.82286200 1.0
Ni Ni12 1 0.50000000 0.20011800 0.67713800 1.0
Ni Ni13 1 0.00000000 0.29988200 0.82286200 1.0
Ge Ge14 1 0.00000000 0.00000000 0.28663400 1.0
Ge Ge15 1 0.00000000 0.20031700 0.00000000 1.0
Ge Ge16 1 0.00000000 0.79968300 0.00000000 1.0
Ge Ge17 1 0.50000000 0.50000000 0.21336600 1.0
Ge Ge18 1 0.50000000 0.50000000 0.78663400 1.0
Ge Ge19 1 0.50000000 0.70031700 0.50000000 1.0
Ge Ge20 1 0.50000000 0.29968300 0.50000000 1.0
Ge Ge21 1 0.00000000 0.00000000 0.71336600 1.0
| [
[
0.7378582664999361,
5.080401978980497,
2.723842722495081
],
[
2.274271605606471,
0.7413807424423089,
0.9038494414944458
],
[
1.506064936053204,
2.9108913607114024,
-1.9320260080052372
],
[
-0.005001680377832745,
5.107193823064485,
-0.018463964162857633
... | [
[
3.7813778298264156,
0,
-1.024332598334492
],
[
-0.7692479577200095,
5.821782721422805,
-2.8397194176759837
],
[
0,
0,
7.49174418
]
] | [
72,
72,
72,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.667514 | 0 | 0 | 71 | 71 | [
"Hf",
"Ni",
"Ge"
] |
mp-1245629 | mp-1245629 | BaVN2 | # generated using pymatgen
data_BaVN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66306338
_cell_length_b 11.99011615
_cell_length_c 7.79216181
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 25.87541770
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaVN2
_chemical_formula_sum 'Ba4 V4 N8'
_cell_volume 271.67880747
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 -0.00000000 0.16774890 0.56933215 1
Ba Ba1 1 0.00000000 0.83225110 0.43066785 1
Ba Ba2 1 0.00000000 0.33225110 0.06933215 1
Ba Ba3 1 -0.00000000 0.66774890 0.93066785 1
V V4 1 0.00000000 0.44445841 0.64182930 1
V V5 1 1.00000000 0.55554159 0.35817070 1
V V6 1 1.00000000 0.05554159 0.14182930 1
V V7 1 0.00000000 0.94445841 0.85817070 1
N N8 1 0.00000000 0.10208981 0.91171242 1
N N9 1 1.00000000 0.89791019 0.08828758 1
N N10 1 1.00000000 0.39791019 0.41171242 1
N N11 1 0.00000000 0.60208981 0.58828758 1
N N12 1 0.50000000 0.63282493 0.75000000 1
N N13 1 0.50000000 0.86717507 0.25000000 1
N N14 1 0.50000000 0.36717507 0.25000000 1
N N15 1 0.50000000 0.13282493 0.75000000 1
| # generated using pymatgen
data_BaVN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81573227
_cell_length_b 11.99011615
_cell_length_c 7.79216181
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaVN2
_chemical_formula_sum 'Ba8 V8 N16'
_cell_volume 543.35761515
_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
Ba Ba0 1 0.50000000 0.66774890 0.56933215 1.0
Ba Ba1 1 0.00000000 0.83225110 0.43066785 1.0
Ba Ba2 1 0.50000000 0.83225110 0.06933215 1.0
Ba Ba3 1 0.00000000 0.66774890 0.93066785 1.0
Ba Ba4 1 0.00000000 0.16774890 0.56933215 1.0
Ba Ba5 1 0.50000000 0.33225110 0.43066785 1.0
Ba Ba6 1 0.00000000 0.33225110 0.06933215 1.0
Ba Ba7 1 0.50000000 0.16774890 0.93066785 1.0
V V8 1 0.50000000 0.94445841 0.64182930 1.0
V V9 1 0.00000000 0.55554159 0.35817070 1.0
V V10 1 0.50000000 0.55554159 0.14182930 1.0
V V11 1 0.00000000 0.94445841 0.85817070 1.0
V V12 1 0.00000000 0.44445841 0.64182930 1.0
V V13 1 0.50000000 0.05554159 0.35817070 1.0
V V14 1 0.00000000 0.05554159 0.14182930 1.0
V V15 1 0.50000000 0.44445841 0.85817070 1.0
N N16 1 0.50000000 0.60208981 0.91171242 1.0
N N17 1 0.00000000 0.89791019 0.08828758 1.0
N N18 1 0.50000000 0.89791019 0.41171242 1.0
N N19 1 0.00000000 0.60208981 0.58828758 1.0
N N20 1 0.25000000 0.88282493 0.75000000 1.0
N N21 1 0.75000000 0.61717507 0.25000000 1.0
N N22 1 0.25000000 0.61717507 0.25000000 1.0
N N23 1 0.75000000 0.88282493 0.75000000 1.0
N N24 1 0.00000000 0.10208981 0.91171242 1.0
N N25 1 0.50000000 0.39791019 0.08828758 1.0
N N26 1 0.00000000 0.39791019 0.41171242 1.0
N N27 1 0.50000000 0.10208981 0.58828758 1.0
N N28 1 0.75000000 0.38282493 0.75000000 1.0
N N29 1 0.25000000 0.11717507 0.25000000 1.0
N N30 1 0.75000000 0.11717507 0.25000000 1.0
N N31 1 0.25000000 0.38282493 0.75000000 1.0
| [
[
3.9343254159145495e-7,
2.0113287950346965,
4.436328236435192
],
[
2.9078669149699023,
3.983729279965189,
3.355833573564809
],
[
7.792503835784887e-7,
3.98372927996519,
0.5402473314351919
],
[
2.9078665291520607,
2.011328795034698,
7.251914478564808
],
... | [
[
5.815732271439041,
0,
3.5611089554578936e-16
],
[
-2.907864963036594,
5.995058074999886,
4.0799489936699213e-16
],
[
0,
0,
7.79216181
]
] | [
56,
56,
56,
56,
23,
23,
23,
23,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.217636 | 0.1549 | 0.031192 | 64 | 64 | [
"Ba",
"N",
"V"
] |
mp-984627 | mp-984627 | Dy2ZnHg | # generated using pymatgen
data_Dy2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17665379
_cell_length_b 5.17665379
_cell_length_c 5.17665379
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2ZnHg
_chemical_formula_sum 'Dy2 Zn1 Hg1'
_cell_volume 98.09172339
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Dy2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32089400
_cell_length_b 7.32089400
_cell_length_c 7.32089400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2ZnHg
_chemical_formula_sum 'Dy8 Zn4 Hg4'
_cell_volume 392.36689315
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.75000000 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
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.494371229578998,
1.0566800300453885,
2.588326895
],
[
4.483113688736994,
3.1700400901361654,
7.7649806849999985
],
[
0,
0,
0
],
[
2.988742459157996,
2.1133600600907774,
5.17665379
]
] | [
[
4.483113688736995,
0,
2.5883268949999994
],
[
1.4943712295789968,
4.226720120181554,
2.588326895
],
[
0,
0,
5.176653789999999
]
] | [
66,
66,
30,
80
] | [
1,
1,
1
] | -0.396695 | 0 | 0.01981 | 225 | 225 | [
"Dy",
"Zn",
"Hg"
] |
mp-1219733 | mp-1219733 | PrYSn6 | # generated using pymatgen
data_PrYSn6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78744000
_cell_length_b 4.78744000
_cell_length_c 9.46748900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrYSn6
_chemical_formula_sum 'Pr1 Y1 Sn6'
_cell_volume 216.99088814
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.00000000 0.00000000 0.50000000 1
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
Sn Sn4 1 0.50000000 0.00000000 0.25481400 1
Sn Sn5 1 0.50000000 0.00000000 0.74518600 1
Sn Sn6 1 0.00000000 0.50000000 0.25481400 1
Sn Sn7 1 0.00000000 0.50000000 0.74518600 1
| # generated using pymatgen
data_PrYSn6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78744000
_cell_length_b 4.78744000
_cell_length_c 9.46748900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrYSn6
_chemical_formula_sum 'Pr1 Y1 Sn6'
_cell_volume 216.99088814
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn4 1 0.50000000 0.00000000 0.25481400 1.0
Sn Sn5 1 0.50000000 0.00000000 0.74518600 1.0
Sn Sn6 1 0.00000000 0.50000000 0.25481400 1.0
Sn Sn7 1 0.00000000 0.50000000 0.74518600 1.0
| [
[
0,
0,
0
],
[
0,
0,
4.7337445
],
[
2.39372,
2.39372,
2.9314615360550025e-16
],
[
2.39372,
2.39372,
4.7337445
],
[
2.39372,
0,
2.412448742046
],
[
2.39372,
0,
7.055040257954
],
[
-1.4657307680275012e-16,
2.39372,... | [
[
4.78744,
0,
2.9314615360550025e-16
],
[
-2.9314615360550025e-16,
4.78744,
2.9314615360550025e-16
],
[
0,
0,
9.467489
]
] | [
59,
39,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.465626 | 0 | 0.016915 | 123 | 123 | [
"Pr",
"Sn",
"Y"
] |
mp-1071848 | mp-1071848 | Pr2Sb | # generated using pymatgen
data_Pr2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.54764736
_cell_length_b 9.54764736
_cell_length_c 9.54764736
_cell_angle_alpha 152.01668551
_cell_angle_beta 152.01668551
_cell_angle_gamma 39.98893655
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Sb
_chemical_formula_sum 'Pr4 Sb2'
_cell_volume 191.24633170
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Pr Pr1 1 0.50000000 0.00000000 0.50000000 1
Pr Pr2 1 0.67983600 0.67983600 0.00000000 1
Pr Pr3 1 0.32016400 0.32016400 0.00000000 1
Sb Sb4 1 0.86202400 0.86202400 0.00000000 1
Sb Sb5 1 0.13797600 0.13797600 0.00000000 1
| # generated using pymatgen
data_Pr2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61687200
_cell_length_b 4.61687200
_cell_length_c 17.94433800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Sb
_chemical_formula_sum 'Pr8 Sb4'
_cell_volume 382.49266336
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr2 1 0.50000000 0.50000000 0.82016400 1.0
Pr Pr3 1 0.00000000 0.00000000 0.67983600 1.0
Pr Pr4 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr5 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr6 1 0.00000000 0.00000000 0.32016400 1.0
Pr Pr7 1 0.50000000 0.50000000 0.17983600 1.0
Sb Sb8 1 0.50000000 0.50000000 0.63797600 1.0
Sb Sb9 1 0.00000000 0.00000000 0.86202400 1.0
Sb Sb10 1 0.00000000 0.00000000 0.13797600 1.0
Sb Sb11 1 0.50000000 0.50000000 0.36202400 1.0
| [
[
4.3408213739407815,
2.235625390956919,
7.873242168815999
],
[
1.961802114322164,
4.471250781913838,
7.873242169225579
],
[
2.856500227844485,
3.0397172465731765,
1.916260184713198
],
[
1.3452487643308118,
1.4315335353406624,
5.3988469206478555
],
[
... | [
[
4.479893755706266,
0,
-1.1162701277290539
],
[
-0.278144763530969,
4.471250781913838,
-1.1162701269098938
],
[
0,
0,
9.54764736
]
] | [
59,
59,
59,
59,
51,
51
] | [
1,
1,
1
] | -0.914909 | 0 | 0.006242 | 139 | 139 | [
"Pr",
"Sb"
] |
mp-1207156 | mp-1207156 | LiInRh | # generated using pymatgen
data_LiInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34171346
_cell_length_b 4.34171346
_cell_length_c 5.70325100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999182
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiInRh
_chemical_formula_sum 'Li2 In2 Rh2'
_cell_volume 93.10552842
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.25000000 1
Li Li1 1 0.33333300 0.66666700 0.75000000 1
In In2 1 0.66666700 0.33333300 0.75000000 1
In In3 1 0.33333300 0.66666700 0.25000000 1
Rh Rh4 1 0.00000000 0.00000000 0.00000000 1
Rh Rh5 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_LiInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34171346
_cell_length_b 4.34171346
_cell_length_c 5.70325100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiInRh
_chemical_formula_sum 'Li2 In2 Rh2'
_cell_volume 93.10552061
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.25000000 1.0
Li Li1 1 0.33333333 0.66666667 0.75000000 1.0
In In2 1 0.66666667 0.33333333 0.75000000 1.0
In In3 1 0.33333333 0.66666667 0.25000000 1.0
Rh Rh4 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh5 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
-7.338257039651428e-16,
2.5066893315656387,
4.27743825
],
[
2.1708569984061454,
1.2533446657828193,
1.4258127500000009
],
[
-7.338257039651428e-16,
2.5066893315656387,
1.4258127500000006
],
[
2.1708569984061454,
1.2533446657828193,
4.277438250000001
],... | [
[
4.341713996812292,
0,
1.2299074765701357e-15
],
[
-2.170856998406147,
3.7600339973484584,
2.65853274580199e-16
],
[
0,
0,
5.703251
]
] | [
3,
3,
49,
49,
45,
45
] | [
1,
1,
1
] | -0.363524 | 0 | 0.024633 | 194 | 194 | [
"In",
"Li",
"Rh"
] |
mp-1105343 | mp-1105343 | SrMn7O12 | # generated using pymatgen
data_SrMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53212305
_cell_length_b 6.53212305
_cell_length_c 6.53212305
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMn7O12
_chemical_formula_sum 'Sr1 Mn7 O12'
_cell_volume 214.55625519
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.00000000 0.50000000 1
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1
Mn Mn7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.17999700 0.86917000 0.68917300 1
O O9 1 0.82000300 0.13083000 0.31082700 1
O O10 1 0.82000300 0.50917600 0.68917300 1
O O11 1 0.17999700 0.49082400 0.31082700 1
O O12 1 0.86917000 0.68917300 0.17999700 1
O O13 1 0.13083000 0.31082700 0.82000300 1
O O14 1 0.50917600 0.68917300 0.82000300 1
O O15 1 0.49082400 0.31082700 0.17999700 1
O O16 1 0.68917300 0.17999700 0.86917000 1
O O17 1 0.31082700 0.82000300 0.13083000 1
O O18 1 0.68917300 0.82000300 0.50917600 1
O O19 1 0.31082700 0.17999700 0.49082400 1
| # generated using pymatgen
data_SrMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54264600
_cell_length_b 7.54264600
_cell_length_c 7.54264600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMn7O12
_chemical_formula_sum 'Sr2 Mn14 O24'
_cell_volume 429.11251090
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn6 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn7 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn8 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn9 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn10 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn11 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn12 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn13 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn14 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn15 1 0.75000000 0.75000000 0.75000000 1.0
O O16 1 0.00000000 0.17999700 0.68917300 1.0
O O17 1 0.50000000 0.32000300 0.81082700 1.0
O O18 1 0.50000000 0.32000300 0.18917300 1.0
O O19 1 0.00000000 0.17999700 0.31082700 1.0
O O20 1 0.17999700 0.68917300 0.00000000 1.0
O O21 1 0.32000300 0.81082700 0.50000000 1.0
O O22 1 0.32000300 0.18917300 0.50000000 1.0
O O23 1 0.17999700 0.31082700 0.00000000 1.0
O O24 1 0.68917300 0.00000000 0.17999700 1.0
O O25 1 0.81082700 0.50000000 0.32000300 1.0
O O26 1 0.18917300 0.50000000 0.32000300 1.0
O O27 1 0.31082700 0.00000000 0.17999700 1.0
O O28 1 0.50000000 0.67999700 0.18917300 1.0
O O29 1 0.00000000 0.82000300 0.31082700 1.0
O O30 1 0.00000000 0.82000300 0.68917300 1.0
O O31 1 0.50000000 0.67999700 0.81082700 1.0
O O32 1 0.67999700 0.18917300 0.50000000 1.0
O O33 1 0.82000300 0.31082700 0.00000000 1.0
O O34 1 0.82000300 0.68917300 0.00000000 1.0
O O35 1 0.67999700 0.81082700 0.50000000 1.0
O O36 1 0.18917300 0.50000000 0.67999700 1.0
O O37 1 0.31082700 0.00000000 0.82000300 1.0
O O38 1 0.68917300 0.00000000 0.82000300 1.0
O O39 1 0.81082700 0.50000000 0.67999700 1.0
| [
[
0,
0,
0
],
[
1.5396361683652997,
2.666728068188198,
4.354748699758655
],
[
3.0792723367306003,
2.619689551414145e-16,
2.1773743495173106
],
[
-1.5396361683653002,
2.666728068188198,
2.177374350241345
],
[
1.5396361683652997,
2.666728068188198... | [
[
6.158544673461201,
0,
-2.1773743509653802
],
[
-3.079272336730601,
5.333456136376396,
-2.17737434951731
],
[
0,
0,
6.532123050000001
]
] | [
38,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.133697 | 0 | 0.00171 | 204 | 204 | [
"Mn",
"O",
"Sr"
] |
mp-1215621 | mp-1215621 | YbGeAu | # generated using pymatgen
data_YbGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73544167
_cell_length_b 5.73544167
_cell_length_c 7.22926231
_cell_angle_alpha 51.51276503
_cell_angle_beta 51.51276503
_cell_angle_gamma 46.28362524
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGeAu
_chemical_formula_sum 'Yb2 Ge2 Au2'
_cell_volume 126.53320965
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53726300 0.53726300 0.70077600 1
Yb Yb1 1 0.46273700 0.46273700 0.29922400 1
Ge Ge2 1 0.84450200 0.84450200 0.10433500 1
Ge Ge3 1 0.15549800 0.15549800 0.89566500 1
Au Au4 1 0.17878200 0.17878200 0.27918500 1
Au Au5 1 0.82121800 0.82121800 0.72081500 1
| # generated using pymatgen
data_YbGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.54787799
_cell_length_b 4.50815200
_cell_length_c 7.22926231
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.59400380
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGeAu
_chemical_formula_sum 'Yb4 Ge4 Au4'
_cell_volume 253.06641905
_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 0.53726300 0.00000000 0.29922400 1.0
Yb Yb1 1 0.46273700 0.00000000 0.70077600 1.0
Yb Yb2 1 0.03726300 0.50000000 0.29922400 1.0
Yb Yb3 1 0.96273700 0.50000000 0.70077600 1.0
Ge Ge4 1 0.84450200 0.00000000 0.89566500 1.0
Ge Ge5 1 0.15549800 0.00000000 0.10433500 1.0
Ge Ge6 1 0.34450200 0.50000000 0.89566500 1.0
Ge Ge7 1 0.65549800 0.50000000 0.10433500 1.0
Au Au8 1 0.67878200 0.50000000 0.72081500 1.0
Au Au9 1 0.32121800 0.50000000 0.27918500 1.0
Au Au10 1 0.17878200 0.00000000 0.72081500 1.0
Au Au11 1 0.82121800 0.00000000 0.27918500 1.0
| [
[
2.664747596157042,
1.182015514037515,
5.27667690714869
],
[
3.4177926189909558,
4.07844748090465,
3.4941569877195495
],
[
3.905835751067293,
1.0871325429977428,
2.338918485255493
],
[
2.176704464080704,
4.173330451944422,
6.431915409612746
],
[
1... | [
[
4.152777741889582,
0,
1.7543863467550551
],
[
1.9297624732584153,
5.2604629949421655,
1.2242699970268232
],
[
0,
0,
5.792177551086362
]
] | [
70,
70,
32,
32,
79,
79
] | [
1,
1,
1
] | -0.766798 | 0 | 0.054223 | 12 | 12 | [
"Au",
"Ge",
"Yb"
] |
mp-978973 | mp-978973 | Sm2ZnHg | # generated using pymatgen
data_Sm2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28253738
_cell_length_b 5.28253738
_cell_length_c 5.28253738
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2ZnHg
_chemical_formula_sum 'Sm2 Zn1 Hg1'
_cell_volume 104.23480005
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Sm Sm1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sm2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47063601
_cell_length_b 7.47063601
_cell_length_c 7.47063601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2ZnHg
_chemical_formula_sum 'Sm8 Zn4 Hg4'
_cell_volume 416.93920128
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75000000 0.25000000 0.75000000 1.0
Sm Sm1 1 0.75000000 0.25000000 0.25000000 1.0
Sm Sm2 1 0.75000000 0.75000000 0.25000000 1.0
Sm Sm3 1 0.75000000 0.75000000 0.75000000 1.0
Sm Sm4 1 0.25000000 0.25000000 0.25000000 1.0
Sm Sm5 1 0.25000000 0.25000000 0.75000000 1.0
Sm Sm6 1 0.25000000 0.75000000 0.75000000 1.0
Sm Sm7 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
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.57481156752089,
3.234880282044681,
7.92380607
],
[
1.5249371891736299,
1.0782934273482265,
2.64126869
],
[
0,
0,
0
],
[
3.04987437834726,
2.1565868546964535,
5.28253738
]
] | [
[
4.57481156752089,
0,
2.6412686900000004
],
[
1.5249371891736303,
4.313173709392908,
2.6412686900000004
],
[
0,
0,
5.28253738
]
] | [
62,
62,
30,
80
] | [
1,
1,
1
] | -0.381943 | 0 | 0 | 225 | 225 | [
"Sm",
"Zn",
"Hg"
] |
mp-9720 | mp-9720 | Rb3BP2 | # generated using pymatgen
data_Rb3BP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73477491
_cell_length_b 6.73477491
_cell_length_c 9.43387008
_cell_angle_alpha 75.54741924
_cell_angle_beta 75.54741924
_cell_angle_gamma 87.92927906
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3BP2
_chemical_formula_sum 'Rb6 B2 P4'
_cell_volume 401.08444075
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34521700 0.24347400 0.98080600 1
Rb Rb1 1 0.75652600 0.65478300 0.51919400 1
Rb Rb2 1 0.65478300 0.75652600 0.01919400 1
Rb Rb3 1 0.24347400 0.34521700 0.48080600 1
Rb Rb4 1 0.15534800 0.84465200 0.75000000 1
Rb Rb5 1 0.84465200 0.15534800 0.25000000 1
B B6 1 0.21699900 0.78300100 0.25000000 1
B B7 1 0.78300100 0.21699900 0.75000000 1
P P8 1 0.34370400 0.90213200 0.35320600 1
P P9 1 0.09786800 0.65629600 0.14679400 1
P P10 1 0.90213200 0.34370400 0.85320600 1
P P11 1 0.65629600 0.09786800 0.64679400 1
| # generated using pymatgen
data_Rb3BP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69495600
_cell_length_b 9.35075400
_cell_length_c 9.43387008
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.28857184
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3BP2
_chemical_formula_sum 'Rb12 B4 P8'
_cell_volume 802.16888226
_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 0.20565450 0.44912850 0.98080600 1.0
Rb Rb1 1 0.79434550 0.44912850 0.51919400 1.0
Rb Rb2 1 0.79434550 0.55087150 0.01919400 1.0
Rb Rb3 1 0.20565450 0.55087150 0.48080600 1.0
Rb Rb4 1 0.00000000 0.84465200 0.75000000 1.0
Rb Rb5 1 0.00000000 0.15534800 0.25000000 1.0
Rb Rb6 1 0.70565450 0.94912850 0.98080600 1.0
Rb Rb7 1 0.29434550 0.94912850 0.51919400 1.0
Rb Rb8 1 0.29434550 0.05087150 0.01919400 1.0
Rb Rb9 1 0.70565450 0.05087150 0.48080600 1.0
Rb Rb10 1 0.50000000 0.34465200 0.75000000 1.0
Rb Rb11 1 0.50000000 0.65534800 0.25000000 1.0
B B12 1 0.00000000 0.78300100 0.25000000 1.0
B B13 1 0.00000000 0.21699900 0.75000000 1.0
B B14 1 0.50000000 0.28300100 0.25000000 1.0
B B15 1 0.50000000 0.71699900 0.75000000 1.0
P P16 1 0.87708200 0.77921400 0.35320600 1.0
P P17 1 0.12291800 0.77921400 0.14679400 1.0
P P18 1 0.87708200 0.22078600 0.85320600 1.0
P P19 1 0.12291800 0.22078600 0.64679400 1.0
P P20 1 0.37708200 0.27921400 0.35320600 1.0
P P21 1 0.62291800 0.27921400 0.14679400 1.0
P P22 1 0.37708200 0.72078600 0.85320600 1.0
P P23 1 0.62291800 0.72078600 0.64679400 1.0
| [
[
2.2070928609787677,
1.587234306124573,
10.242301227558642
],
[
4.8146829369216055,
4.268603796163723,
7.270216063594518
],
[
4.132642170209068,
4.931877821349297,
2.5532810235945176
],
[
1.5250520942662302,
2.2505083313101473,
5.525366187558642
],
[
... | [
[
6.521649784214549,
0,
1.6808560855765793
],
[
-0.18191475302671342,
6.51911212747387,
1.6808560855765806
],
[
0,
0,
9.43387008
]
] | [
37,
37,
37,
37,
37,
37,
5,
5,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.374577 | 1.5859 | 0 | 15 | 15 | [
"B",
"P",
"Rb"
] |
mp-1105426 | mp-1105426 | Fe4CoB2P | # generated using pymatgen
data_Fe4CoB2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35166900
_cell_length_b 5.35166900
_cell_length_c 6.45714418
_cell_angle_alpha 114.48148321
_cell_angle_beta 114.48148321
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe4CoB2P
_chemical_formula_sum 'Fe8 Co2 B4 P2'
_cell_volume 149.84828810
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02851200 0.52851200 0.71933500 1
Fe Fe1 1 0.69082400 0.19082400 0.71933500 1
Fe Fe2 1 0.19082400 0.02851200 0.71933500 1
Fe Fe3 1 0.52851200 0.69082400 0.71933500 1
Fe Fe4 1 0.97148800 0.47148800 0.28066500 1
Fe Fe5 1 0.30917600 0.80917600 0.28066500 1
Fe Fe6 1 0.80917600 0.97148800 0.28066500 1
Fe Fe7 1 0.47148800 0.30917600 0.28066500 1
Co Co8 1 0.50000000 0.50000000 0.00000000 1
Co Co9 1 0.00000000 0.00000000 0.00000000 1
B B10 1 0.37873800 0.87873800 0.00000000 1
B B11 1 0.62126200 0.12126200 0.00000000 1
B B12 1 0.12126200 0.37873800 0.00000000 1
B B13 1 0.87873800 0.62126200 0.00000000 1
P P14 1 0.25000000 0.25000000 0.50000000 1
P P15 1 0.75000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Fe4CoB2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35166900
_cell_length_b 5.35166900
_cell_length_c 10.46413400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe4CoB2P
_chemical_formula_sum 'Fe16 Co4 B8 P4'
_cell_volume 299.69657610
_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 0.66884450 0.16884450 0.35966750 1.0
Fe Fe1 1 0.33115550 0.83115550 0.35966750 1.0
Fe Fe2 1 0.83115550 0.66884450 0.35966750 1.0
Fe Fe3 1 0.16884450 0.33115550 0.35966750 1.0
Fe Fe4 1 0.83115550 0.33115550 0.14033250 1.0
Fe Fe5 1 0.16884450 0.66884450 0.14033250 1.0
Fe Fe6 1 0.66884450 0.83115550 0.14033250 1.0
Fe Fe7 1 0.33115550 0.16884450 0.14033250 1.0
Fe Fe8 1 0.16884450 0.66884450 0.85966750 1.0
Fe Fe9 1 0.83115550 0.33115550 0.85966750 1.0
Fe Fe10 1 0.33115550 0.16884450 0.85966750 1.0
Fe Fe11 1 0.66884450 0.83115550 0.85966750 1.0
Fe Fe12 1 0.33115550 0.83115550 0.64033250 1.0
Fe Fe13 1 0.66884450 0.16884450 0.64033250 1.0
Fe Fe14 1 0.16884450 0.33115550 0.64033250 1.0
Fe Fe15 1 0.83115550 0.66884450 0.64033250 1.0
Co Co16 1 0.50000000 0.50000000 0.00000000 1.0
Co Co17 1 0.00000000 0.00000000 0.00000000 1.0
Co Co18 1 0.00000000 0.00000000 0.50000000 1.0
Co Co19 1 0.50000000 0.50000000 0.50000000 1.0
B B20 1 0.37873800 0.87873800 0.00000000 1.0
B B21 1 0.62126200 0.12126200 0.00000000 1.0
B B22 1 0.12126200 0.37873800 0.00000000 1.0
B B23 1 0.87873800 0.62126200 0.00000000 1.0
B B24 1 0.87873800 0.37873800 0.50000000 1.0
B B25 1 0.12126200 0.62126200 0.50000000 1.0
B B26 1 0.62126200 0.87873800 0.50000000 1.0
B B27 1 0.37873800 0.12126200 0.50000000 1.0
P P28 1 0.00000000 0.00000000 0.25000000 1.0
P P29 1 0.50000000 0.50000000 0.25000000 1.0
P P30 1 0.50000000 0.50000000 0.75000000 1.0
P P31 1 0.00000000 0.00000000 0.75000000 1.0
| [
[
0.9006171978312186,
0.13585101737809796,
4.158424478595822
],
[
1.8765266032540462,
3.291566471282516,
1.9406975812044933
],
[
3.1719772142337406,
0.9092183831424718,
2.689597570492948
],
[
-0.3948334131484759,
2.5181991055181427,
3.4095244893073677
],... | [
[
4.870528813791835,
0,
-2.2177263491207615
],
[
-1.0098106763110282,
4.76469617628009,
-2.217727176933888
],
[
0,
0,
6.457143766093451
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
5,
5,
5,
5,
15,
15
] | [
1,
1,
1
] | -0.381059 | 0 | 0.035577 | 140 | 140 | [
"B",
"Co",
"Fe",
"P"
] |
mp-21129 | mp-21129 | Sr2Cu2O5 | # generated using pymatgen
data_Sr2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75151600
_cell_length_b 5.54653000
_cell_length_c 11.03750500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Cu2O5
_chemical_formula_sum 'Sr4 Cu4 O10'
_cell_volume 229.66725658
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.21304300 0.86503600 1
Sr Sr1 1 0.50000000 0.78695700 0.13496400 1
Sr Sr2 1 0.50000000 0.71304300 0.63496400 1
Sr Sr3 1 0.50000000 0.28695700 0.36503600 1
Cu Cu4 1 0.00000000 0.24220800 0.62255700 1
Cu Cu5 1 0.00000000 0.75779200 0.37744300 1
Cu Cu6 1 0.00000000 0.74220800 0.87744300 1
Cu Cu7 1 0.00000000 0.25779200 0.12255700 1
O O8 1 0.00000000 0.50000000 0.50000000 1
O O9 1 0.00000000 0.00000000 0.00000000 1
O O10 1 0.00000000 0.98248600 0.73076800 1
O O11 1 0.00000000 0.01751400 0.26923200 1
O O12 1 0.00000000 0.48248600 0.76923200 1
O O13 1 0.00000000 0.51751400 0.23076800 1
O O14 1 0.50000000 0.20711200 0.59623800 1
O O15 1 0.50000000 0.79288800 0.40376200 1
O O16 1 0.50000000 0.29288800 0.09623800 1
O O17 1 0.50000000 0.70711200 0.90376200 1
| # generated using pymatgen
data_Sr2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75151600
_cell_length_b 5.54653000
_cell_length_c 11.03750500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Cu2O5
_chemical_formula_sum 'Sr4 Cu4 O10'
_cell_volume 229.66725658
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.21304300 0.86503600 1.0
Sr Sr1 1 0.50000000 0.78695700 0.13496400 1.0
Sr Sr2 1 0.50000000 0.71304300 0.63496400 1.0
Sr Sr3 1 0.50000000 0.28695700 0.36503600 1.0
Cu Cu4 1 0.00000000 0.24220800 0.62255700 1.0
Cu Cu5 1 0.00000000 0.75779200 0.37744300 1.0
Cu Cu6 1 0.00000000 0.74220800 0.87744300 1.0
Cu Cu7 1 0.00000000 0.25779200 0.12255700 1.0
O O8 1 0.00000000 0.50000000 0.50000000 1.0
O O9 1 0.00000000 0.00000000 0.00000000 1.0
O O10 1 0.00000000 0.98248600 0.73076800 1.0
O O11 1 0.00000000 0.01751400 0.26923200 1.0
O O12 1 0.00000000 0.48248600 0.76923200 1.0
O O13 1 0.00000000 0.51751400 0.23076800 1.0
O O14 1 0.50000000 0.20711200 0.59623800 1.0
O O15 1 0.50000000 0.79288800 0.40376200 1.0
O O16 1 0.50000000 0.29288800 0.09623800 1.0
O O17 1 0.50000000 0.70711200 0.90376200 1.0
| [
[
1.875758,
1.18164939079,
9.54783917518
],
[
1.8757579999999998,
4.36488060921,
1.4896658248200003
],
[
1.8757579999999998,
3.9549143907899995,
7.00841832482
],
[
1.875758,
1.59161560921,
4.02908667518
],
[
-8.22603789697778e-17,
1.34341393823... | [
[
3.751516,
0,
2.297141030675041e-16
],
[
-3.3962701054373846e-16,
5.54653,
3.3962701054373846e-16
],
[
0,
0,
11.037505
]
] | [
38,
38,
38,
38,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.943501 | 0 | 0 | 55 | 55 | [
"Cu",
"O",
"Sr"
] |
mp-568402 | mp-568402 | Sr(SiPd)2 | # generated using pymatgen
data_Sr(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86481082
_cell_length_b 5.86481082
_cell_length_c 5.86481082
_cell_angle_alpha 136.54546179
_cell_angle_beta 136.54546179
_cell_angle_gamma 63.13816065
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SiPd)2
_chemical_formula_sum 'Sr1 Si2 Pd2'
_cell_volume 94.21354179
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.37478000 0.37478000 0.00000000 1
Si Si2 1 0.62522000 0.62522000 0.00000000 1
Pd Pd3 1 0.25000000 0.75000000 0.50000000 1
Pd Pd4 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_Sr(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34217600
_cell_length_b 4.34217600
_cell_length_c 9.99375000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SiPd)2
_chemical_formula_sum 'Sr2 Si4 Pd4'
_cell_volume 188.42708341
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.62522000 1.0
Si Si3 1 0.50000000 0.50000000 0.87478000 1.0
Si Si4 1 0.50000000 0.50000000 0.12522000 1.0
Si Si5 1 0.00000000 0.00000000 0.37478000 1.0
Pd Pd6 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd7 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd8 1 0.50000000 0.00000000 0.25000000 1.0
Pd Pd9 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
1.27167874060911,
1.4925639003160796,
3.1911657740339416
],
[
2.1214552062640157,
2.489942904518969,
-0.5412058644487401
],
[
0.5280041714142713,
2.986880103626287,
1.3249799548063972
],
[
2.865129775458854,
0.9956267012087621,
... | [
[
4.033692577481145,
0,
-1.6074254552349916
],
[
-0.6405586306080197,
3.982506804835049,
-1.6074254551798064
],
[
0,
0,
5.86481082
]
] | [
38,
14,
14,
46,
46
] | [
1,
1,
1
] | -0.719192 | 0 | 0 | 139 | 139 | [
"Sr",
"Si",
"Pd"
] |
mp-1205357 | mp-1205357 | KAgF3 | # generated using pymatgen
data_KAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16051200
_cell_length_b 6.42635300
_cell_length_c 8.59046300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgF3
_chemical_formula_sum 'K4 Ag4 F12'
_cell_volume 340.09320679
_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 0.01025200 0.55258600 0.25000000 1
K K1 1 0.48974800 0.05258600 0.25000000 1
K K2 1 0.98974800 0.44741400 0.75000000 1
K K3 1 0.51025200 0.94741400 0.75000000 1
Ag Ag4 1 0.50000000 0.50000000 0.00000000 1
Ag Ag5 1 0.00000000 0.00000000 0.50000000 1
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1
Ag Ag7 1 0.00000000 0.00000000 0.00000000 1
F F8 1 0.92897800 0.98012200 0.25000000 1
F F9 1 0.57102200 0.48012200 0.25000000 1
F F10 1 0.07102200 0.01987800 0.75000000 1
F F11 1 0.42897800 0.51987800 0.75000000 1
F F12 1 0.27444400 0.80948100 0.46458000 1
F F13 1 0.22555600 0.30948100 0.03542000 1
F F14 1 0.72555600 0.19051900 0.96458000 1
F F15 1 0.77444400 0.69051900 0.53542000 1
F F16 1 0.72555600 0.19051900 0.53542000 1
F F17 1 0.77444400 0.69051900 0.96458000 1
F F18 1 0.27444400 0.80948100 0.03542000 1
F F19 1 0.22555600 0.30948100 0.46458000 1
| # generated using pymatgen
data_KAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16051200
_cell_length_b 6.42635300
_cell_length_c 8.59046300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgF3
_chemical_formula_sum 'K4 Ag4 F12'
_cell_volume 340.09320679
_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 0.01025200 0.55258600 0.25000000 1.0
K K1 1 0.48974800 0.05258600 0.25000000 1.0
K K2 1 0.98974800 0.44741400 0.75000000 1.0
K K3 1 0.51025200 0.94741400 0.75000000 1.0
Ag Ag4 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag7 1 0.00000000 0.00000000 0.00000000 1.0
F F8 1 0.92897800 0.98012200 0.25000000 1.0
F F9 1 0.57102200 0.48012200 0.25000000 1.0
F F10 1 0.07102200 0.01987800 0.75000000 1.0
F F11 1 0.42897800 0.51987800 0.75000000 1.0
F F12 1 0.27444400 0.80948100 0.46458000 1.0
F F13 1 0.22555600 0.30948100 0.03542000 1.0
F F14 1 0.72555600 0.19051900 0.96458000 1.0
F F15 1 0.77444400 0.69051900 0.53542000 1.0
F F16 1 0.72555600 0.19051900 0.53542000 1.0
F F17 1 0.77444400 0.69051900 0.96458000 1.0
F F18 1 0.27444400 0.80948100 0.03542000 1.0
F F19 1 0.22555600 0.30948100 0.46458000 1.0
| [
[
0.06315756902399979,
3.551112698858,
2.14761575
],
[
3.017098430976,
0.33793619885799997,
2.14761575
],
[
6.097354430976,
2.8752403011419996,
6.442847250000001
],
[
3.1434135690239997,
6.0884168011419995,
6.442847250000001
],
[
3.080256,
3.21... | [
[
6.160512,
0,
3.7722256509544293e-16
],
[
-3.935006315820495e-16,
6.426353,
3.935006315820495e-16
],
[
0,
0,
8.590463
]
] | [
19,
19,
19,
19,
47,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.121329 | 0 | 0 | 62 | 62 | [
"Ag",
"F",
"K"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.