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-1226096
|
mp-1226096
|
Co7Ge4
|
# generated using pymatgen
data_Co7Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98980793
_cell_length_b 3.98980793
_cell_length_c 9.91480800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999879
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co7Ge4
_chemical_formula_sum 'Co7 Ge4'
_cell_volume 136.68439136
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88003000 1
Co Co1 1 0.00000000 0.00000000 0.37430000 1
Co Co2 1 0.00000000 0.00000000 0.11997000 1
Co Co3 1 0.00000000 0.00000000 0.62570000 1
Co Co4 1 0.66666700 0.33333300 0.50000000 1
Co Co5 1 0.33333300 0.66666700 0.75637900 1
Co Co6 1 0.33333300 0.66666700 0.24362100 1
Ge Ge7 1 0.66666700 0.33333300 0.75066600 1
Ge Ge8 1 0.66666700 0.33333300 0.24933400 1
Ge Ge9 1 0.33333300 0.66666700 0.00000000 1
Ge Ge10 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_Co7Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98980793
_cell_length_b 3.98980793
_cell_length_c 9.91480800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co7Ge4
_chemical_formula_sum 'Co7 Ge4'
_cell_volume 136.68438989
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88003000 1.0
Co Co1 1 0.00000000 0.00000000 0.37430000 1.0
Co Co2 1 0.00000000 0.00000000 0.11997000 1.0
Co Co3 1 0.00000000 0.00000000 0.62570000 1.0
Co Co4 1 0.66666667 0.33333333 0.50000000 1.0
Co Co5 1 0.33333333 0.66666667 0.75637900 1.0
Co Co6 1 0.33333333 0.66666667 0.24362100 1.0
Ge Ge7 1 0.66666667 0.33333333 0.75066600 1.0
Ge Ge8 1 0.66666667 0.33333333 0.24933400 1.0
Ge Ge9 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge10 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
1.1894795157600002
],
[
0,
0,
6.2036953656
],
[
0,
0,
8.72532848424
],
[
0,
0,
3.7111126344
],
[
8.145407310507625e-16,
2.3035166683572883,
4.957404000000001
],
[
1.9949040014850856,
1.151758334178644,
2.415455439768001
],
[
1.9949040014850856,
1.151758334178644,
7.499352560232001
],
[
8.145407310507625e-16,
2.3035166683572883,
2.472098737871999
],
[
8.145407310507625e-16,
2.3035166683572883,
7.442709262128002
],
[
1.9949040014850856,
1.151758334178644,
9.914808
],
[
1.9949040014850856,
1.151758334178644,
4.957404000000001
]
] |
[
[
3.98980800297017,
0,
1.1302206217487352e-15
],
[
-1.9949040014850836,
3.4552750025359322,
2.4430527553436134e-16
],
[
0,
0,
9.914808
]
] |
[
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.10718
| 0
| 0.054979
| 187
| 187
|
[
"Co",
"Ge"
] |
mp-1094213
|
mp-1094213
|
MgSn2
|
# generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14622715
_cell_length_b 6.14622715
_cell_length_c 6.14622699
_cell_angle_alpha 57.39256501
_cell_angle_beta 57.39256501
_cell_angle_gamma 57.39256716
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn2
_chemical_formula_sum 'Mg2 Sn4'
_cell_volume 154.32539294
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.16757700 0.16757700 0.16757700 1
Mg Mg1 1 0.83242300 0.83242300 0.83242300 1
Sn Sn2 1 0.00000000 0.66978400 0.33021600 1
Sn Sn3 1 0.33021600 0.00000000 0.66978400 1
Sn Sn4 1 0.50000000 0.50000000 0.50000000 1
Sn Sn5 1 0.66978400 0.33021600 0.00000000 1
|
# generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90242586
_cell_length_b 5.90242586
_cell_length_c 15.34500166
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn2
_chemical_formula_sum 'Mg6 Sn12'
_cell_volume 462.97618674
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.16757700 1.0
Mg Mg1 1 0.66666667 0.33333333 0.16575633 1.0
Mg Mg2 1 0.66666667 0.33333333 0.50091033 1.0
Mg Mg3 1 0.33333333 0.66666667 0.49908967 1.0
Mg Mg4 1 0.33333333 0.66666667 0.83424367 1.0
Mg Mg5 1 0.00000000 0.00000000 0.83242300 1.0
Sn Sn6 1 0.00000000 0.66978400 0.00000000 1.0
Sn Sn7 1 0.33021600 0.33021600 0.00000000 1.0
Sn Sn8 1 0.33333333 0.66666667 0.16666667 1.0
Sn Sn9 1 0.66978400 0.00000000 0.00000000 1.0
Sn Sn10 1 0.66666667 0.00311733 0.33333333 1.0
Sn Sn11 1 0.99688267 0.66354933 0.33333333 1.0
Sn Sn12 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn13 1 0.33645067 0.33333333 0.33333333 1.0
Sn Sn14 1 0.33333333 0.33645067 0.66666667 1.0
Sn Sn15 1 0.66354933 0.99688267 0.66666667 1.0
Sn Sn16 1 0.66666667 0.33333333 0.83333333 1.0
Sn Sn17 1 0.00311733 0.66666667 0.66666667 1.0
|
[
[
1.1714478701590922,
0.8126906764756139,
4.0062040137609785
],
[
5.819057212036508,
4.03696456544669,
7.808317937186336
],
[
5.280820312463197,
4.849655241922304,
10.878641106535225
],
[
0.5986918564898986,
1.6014337553666156,
0.9358808444120894
],
[
3.4952525410978,
2.4248276209611515,
5.907260975473658
],
[
2.9240239489582147,
3.2482214865556887,
2.834147480473658
]
] |
[
[
5.177474046479891,
0,
2.834147480473658
],
[
1.8130310357157093,
4.849655241922304,
2.834147480473658
],
[
0,
0,
6.14622699
]
] |
[
12,
12,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.016069
| 0
| 0.0775
| 155
| 155
|
[
"Mg",
"Sn"
] |
mp-1216577
|
mp-1216577
|
V2CrTe4
|
# generated using pymatgen
data_V2CrTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25693073
_cell_length_b 7.25693073
_cell_length_c 7.02244412
_cell_angle_alpha 62.32667700
_cell_angle_beta 62.32667700
_cell_angle_gamma 32.19907585
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CrTe4
_chemical_formula_sum 'V2 Cr1 Te4'
_cell_volume 172.51198012
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.74181200 0.74181200 0.27710400 1
V V1 1 0.99744800 0.99744800 0.00094000 1
Cr Cr2 1 0.26047200 0.26047200 0.71968500 1
Te Te3 1 0.11910400 0.11910400 0.55077500 1
Te Te4 1 0.88297000 0.88297000 0.45080600 1
Te Te5 1 0.36693700 0.36693700 0.97136700 1
Te Te6 1 0.63125800 0.63125800 0.02932200 1
|
# generated using pymatgen
data_V2CrTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.94464800
_cell_length_b 4.02479400
_cell_length_c 7.02244412
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.90688246
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CrTe4
_chemical_formula_sum 'V4 Cr2 Te8'
_cell_volume 345.02396031
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.24181200 0.50000000 0.72289600 1.0
V V1 1 0.49744800 0.50000000 0.99906000 1.0
V V2 1 0.74181200 0.00000000 0.72289600 1.0
V V3 1 0.99744800 0.00000000 0.99906000 1.0
Cr Cr4 1 0.26047200 0.00000000 0.28031500 1.0
Cr Cr5 1 0.76047200 0.50000000 0.28031500 1.0
Te Te6 1 0.11910400 0.00000000 0.44922500 1.0
Te Te7 1 0.38297000 0.50000000 0.54919400 1.0
Te Te8 1 0.36693700 0.00000000 0.02863300 1.0
Te Te9 1 0.13125800 0.50000000 0.97067800 1.0
Te Te10 1 0.61910400 0.50000000 0.44922500 1.0
Te Te11 1 0.88297000 0.00000000 0.54919400 1.0
Te Te12 1 0.86693700 0.50000000 0.02863300 1.0
Te Te13 1 0.63125800 0.00000000 0.97067800 1.0
|
[
[
0.7375515298846813,
1.703494901389837,
2.5553845651728597
],
[
0.008983593838384613,
0.005778643423792306,
0.03112533308415829
],
[
2.182250684277618,
4.4242585026082075,
0.3038829758746787
],
[
2.887914248846869,
3.3858854592968246,
2.748785749497925
],
[
0.028189144592052066,
2.7713267311765493,
0.09766653864472118
],
[
1.5336389564463642,
5.971471836849492,
-1.943353089582652
],
[
1.398303996335864,
0.1802567898642849,
4.844684479489693
]
] |
[
[
3.8669471753743787,
0,
-1.1161031666432133
],
[
-0.9413354820965361,
6.147493004033997,
-3.261432000520894
],
[
0,
0,
7.2569307300000006
]
] |
[
23,
23,
24,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.513358
| 0
| 0.022337
| 8
| 8
|
[
"Cr",
"Te",
"V"
] |
mp-19753
|
mp-19753
|
Gd(SiPd)2
|
# generated using pymatgen
data_Gd(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80779927
_cell_length_b 5.80779927
_cell_length_c 5.80779927
_cell_angle_alpha 137.75330449
_cell_angle_beta 137.75330449
_cell_angle_gamma 61.28103494
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(SiPd)2
_chemical_formula_sum 'Gd1 Si2 Pd2'
_cell_volume 87.55884701
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.61707800 0.61707800 0.00000000 1
Si Si2 1 0.38292200 0.38292200 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_Gd(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18599400
_cell_length_b 4.18599400
_cell_length_c 9.99385000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(SiPd)2
_chemical_formula_sum 'Gd2 Si4 Pd4'
_cell_volume 175.11769417
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.88292200 1.0
Si Si3 1 0.00000000 0.00000000 0.61707800 1.0
Si Si4 1 0.00000000 0.00000000 0.38292200 1.0
Si Si5 1 0.50000000 0.50000000 0.11707800 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
],
[
2.049884760710391,
2.3825290978116316,
-0.5018374143943725
],
[
1.2720368775758402,
1.4784562197845743,
3.2925651630299866
],
[
0.5390794772124464,
2.895738988197154,
1.3953638744252894
],
[
2.7828421610737846,
0.9652463293990514,
1.3953638742103252
]
] |
[
[
3.9047235030044543,
0,
-1.5085357608971572
],
[
-0.5828018647182227,
3.8609853175962057,
-1.5085357604672287
],
[
0,
0,
5.80779927
]
] |
[
64,
14,
14,
46,
46
] |
[
1,
1,
1
] | -0.913858
| 0
| 0
| 139
| 139
|
[
"Gd",
"Pd",
"Si"
] |
mp-4171
|
mp-4171
|
DySi2Ni
|
# generated using pymatgen
data_DySi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46859928
_cell_length_b 8.46859928
_cell_length_c 3.95562200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.73193652
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySi2Ni
_chemical_formula_sum 'Dy2 Si4 Ni2'
_cell_volume 129.97193789
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10582500 0.89417500 0.25000000 1
Dy Dy1 1 0.89417500 0.10582500 0.75000000 1
Si Si2 1 0.74937800 0.25062200 0.25000000 1
Si Si3 1 0.25062200 0.74937800 0.75000000 1
Si Si4 1 0.54003600 0.45996400 0.75000000 1
Si Si5 1 0.45996400 0.54003600 0.25000000 1
Ni Ni6 1 0.67729100 0.32270900 0.75000000 1
Ni Ni7 1 0.32270900 0.67729100 0.25000000 1
|
# generated using pymatgen
data_DySi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99242600
_cell_length_b 16.45992800
_cell_length_c 3.95562200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySi2Ni
_chemical_formula_sum 'Dy4 Si8 Ni4'
_cell_volume 259.94387570
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.39417500 0.75000000 1.0
Dy Dy1 1 0.00000000 0.10582500 0.25000000 1.0
Dy Dy2 1 0.00000000 0.89417500 0.75000000 1.0
Dy Dy3 1 0.50000000 0.60582500 0.25000000 1.0
Si Si4 1 0.00000000 0.25062200 0.75000000 1.0
Si Si5 1 0.50000000 0.24937800 0.25000000 1.0
Si Si6 1 0.00000000 0.45996400 0.25000000 1.0
Si Si7 1 0.50000000 0.04003600 0.75000000 1.0
Si Si8 1 0.50000000 0.75062200 0.75000000 1.0
Si Si9 1 0.00000000 0.74937800 0.25000000 1.0
Si Si10 1 0.50000000 0.95996400 0.25000000 1.0
Si Si11 1 0.00000000 0.54003600 0.75000000 1.0
Ni Ni12 1 0.00000000 0.32270900 0.25000000 1.0
Ni Ni13 1 0.50000000 0.17729100 0.75000000 1.0
Ni Ni14 1 0.50000000 0.82270900 0.25000000 1.0
Ni Ni15 1 0.00000000 0.67729100 0.75000000 1.0
|
[
[
2.9667165000000004,
3.4693311113323944,
5.834719129464848
],
[
0.9889055000000001,
0.4105929654225972,
1.6927879561401489
],
[
2.9667165,
0.9723943319644895,
4.008976169560656
],
[
0.9889055000000004,
2.907529744790502,
3.518530916044341
],
[
0.9889055000000003,
1.784625398040533,
7.357633068349138
],
[
2.9667165000000004,
2.0952986787144585,
0.16987401725586038
],
[
0.9889055000000002,
1.2520864188855272,
5.162087489138023
],
[
2.9667165000000004,
2.6278376578694647,
2.365419596466974
]
] |
[
[
3.955622,
0,
2.4221199104684256e-16
],
[
6.239393786855414e-16,
3.8799240767549916,
-0.9410921943950022
],
[
0,
0,
8.46859928
]
] |
[
66,
66,
14,
14,
14,
14,
28,
28
] |
[
1,
1,
1
] | -0.837865
| 0
| 0
| 63
| 63
|
[
"Dy",
"Ni",
"Si"
] |
mp-643273
|
mp-643273
|
NaH2Pd3
|
# generated using pymatgen
data_NaH2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19655278
_cell_length_b 5.19655278
_cell_length_c 2.85020200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.29636284
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaH2Pd3
_chemical_formula_sum 'Na1 H2 Pd3'
_cell_volume 70.69228263
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
H H1 1 0.21420700 0.78579300 0.00000000 1
H H2 1 0.78579300 0.21420700 0.00000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
Pd Pd4 1 0.50000000 0.00000000 0.50000000 1
Pd Pd5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NaH2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71390600
_cell_length_b 8.68147000
_cell_length_c 2.85020200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaH2Pd3
_chemical_formula_sum 'Na2 H4 Pd6'
_cell_volume 141.38456533
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.00000000 1.0
H H2 1 0.50000000 0.28579300 0.00000000 1.0
H H3 1 0.50000000 0.71420700 0.00000000 1.0
H H4 1 0.00000000 0.78579300 0.00000000 1.0
H H5 1 0.00000000 0.21420700 0.00000000 1.0
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.25000000 0.75000000 0.50000000 1.0
Pd Pd8 1 0.25000000 0.25000000 0.50000000 1.0
Pd Pd9 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd10 1 0.75000000 0.25000000 0.50000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.50000000 1.0
|
[
[
2.850202,
2.386442784460957,
1.5706913398335107
],
[
2.8502019999999995,
3.750500069859857,
-0.5018002973054925
],
[
2.850202,
1.0223854990620564,
3.6431829769725135
],
[
0,
0,
0
],
[
1.425101,
0,
2.59827639
],
[
1.4251009999999997,
2.386442784460957,
4.16896772983351
]
] |
[
[
2.850202,
0,
1.745245378111692e-16
],
[
-2.9225495173384075e-16,
4.772885568921914,
-2.055170100332979
],
[
0,
0,
5.19655278
]
] |
[
11,
1,
1,
46,
46,
46
] |
[
1,
1,
1
] | -0.178553
| 0
| 0.024299
| 65
| 65
|
[
"Na",
"H",
"Pd"
] |
mp-2340
|
mp-2340
|
Na2O2
|
# generated using pymatgen
data_Na2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27944398
_cell_length_b 6.27944398
_cell_length_c 4.50693700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999977
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2O2
_chemical_formula_sum 'Na6 O6'
_cell_volume 153.90562771
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.69980100 0.50000000 1
Na Na1 1 0.30019900 0.30019900 0.50000000 1
Na Na2 1 0.69980100 0.00000000 0.50000000 1
Na Na3 1 0.00000000 0.36555600 0.00000000 1
Na Na4 1 0.63444400 0.63444400 0.00000000 1
Na Na5 1 0.36555600 0.00000000 0.00000000 1
O O6 1 0.66666700 0.33333300 0.32758600 1
O O7 1 0.66666700 0.33333300 0.67241400 1
O O8 1 0.33333300 0.66666700 0.67241400 1
O O9 1 0.33333300 0.66666700 0.32758600 1
O O10 1 0.00000000 0.00000000 0.82945600 1
O O11 1 0.00000000 0.00000000 0.17054400 1
|
# generated using pymatgen
data_Na2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27944398
_cell_length_b 6.27944398
_cell_length_c 4.50693700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2O2
_chemical_formula_sum 'Na6 O6'
_cell_volume 153.90562745
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.69980100 0.50000000 1.0
Na Na1 1 0.30019900 0.30019900 0.50000000 1.0
Na Na2 1 0.69980100 0.00000000 0.50000000 1.0
Na Na3 1 0.00000000 0.36555600 0.00000000 1.0
Na Na4 1 0.63444400 0.63444400 0.00000000 1.0
Na Na5 1 0.36555600 0.00000000 0.00000000 1.0
O O6 1 0.66666667 0.33333333 0.32758600 1.0
O O7 1 0.66666667 0.33333333 0.67241400 1.0
O O8 1 0.33333333 0.66666667 0.67241400 1.0
O O9 1 0.33333333 0.66666667 0.32758600 1.0
O O10 1 0.00000000 0.00000000 0.82945600 1.0
O O11 1 0.00000000 0.00000000 0.17054400 1.0
|
[
[
2.2534685,
5.164832972347362e-16,
4.394361176647979
],
[
2.2534685000000008,
3.8056284212012743,
-2.1971806036007617
],
[
2.2534685000000003,
1.632529599723637,
0.9425413951226171
],
[
4.506937,
4.218689834832218e-16,
2.2954884235528796
],
[
7.611008097274825e-16,
1.9879512934972272,
-1.147744219756588
],
[
1.3209353481456818e-15,
3.4502067274276844,
1.9919777643735426
],
[
3.030527535918001,
1.8127193403083042,
3.1397219827232785
],
[
1.4764094640820007,
1.8127193403083042,
3.1397219827232785
],
[
1.4764094640820014,
3.6254386806166083,
-1.4553444491739156e-8
],
[
3.0305275359180013,
3.6254386806166083,
-1.4553444047649947e-8
],
[
0.768631063728,
0,
4.706507859598603e-17
],
[
3.7383059362719995,
0,
2.289052199544527e-16
]
] |
[
[
4.506937,
0,
2.759702985504387e-16
],
[
2.0820361578731644e-15,
5.438158020924912,
-3.139722011830166
],
[
0,
0,
6.27944398
]
] |
[
11,
11,
11,
11,
11,
11,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.307694
| 1.7724
| 0
| 189
| 189
|
[
"Na",
"O"
] |
mp-1217898
|
mp-1217898
|
TaTiB4
|
# generated using pymatgen
data_TaTiB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06960619
_cell_length_b 3.06960619
_cell_length_c 6.53396200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000419
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTiB4
_chemical_formula_sum 'Ta1 Ti1 B4'
_cell_volume 53.31783949
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.00000000 0.00000000 0.50000000 1
B B2 1 0.66666700 0.33333300 0.74314900 1
B B3 1 0.66666700 0.33333300 0.25685100 1
B B4 1 0.33333300 0.66666700 0.74314900 1
B B5 1 0.33333300 0.66666700 0.25685100 1
|
# generated using pymatgen
data_TaTiB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06960619
_cell_length_b 3.06960619
_cell_length_c 6.53396200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTiB4
_chemical_formula_sum 'Ta1 Ti1 B4'
_cell_volume 53.31784159
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.50000000 1.0
B B2 1 0.66666667 0.33333333 0.74314900 1.0
B B3 1 0.66666667 0.33333333 0.25685100 1.0
B B4 1 0.33333333 0.66666667 0.74314900 1.0
B B5 1 0.33333333 0.66666667 0.25685100 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.266981
],
[
1.0844636316375272e-16,
1.7722379975156635,
1.6782546736620008
],
[
1.0844636316375272e-16,
1.7722379975156635,
4.855707326338001
],
[
1.5348029977981137,
0.8861189987578317,
1.678254673662001
],
[
1.5348029977981137,
0.8861189987578317,
4.855707326338001
]
] |
[
[
3.0696059955962265,
0,
8.695486084251937e-16
],
[
-1.5348029977981132,
2.6583569962734948,
1.8795916976132008e-16
],
[
0,
0,
6.533962
]
] |
[
73,
22,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.882847
| 0
| 0
| 191
| 191
|
[
"B",
"Ta",
"Ti"
] |
mp-983567
|
mp-983567
|
CaAc3
|
# generated using pymatgen
data_CaAc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99914321
_cell_length_b 7.99914321
_cell_length_c 6.42188100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999346
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAc3
_chemical_formula_sum 'Ca2 Ac6'
_cell_volume 355.86056024
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Ca Ca1 1 0.66666700 0.33333300 0.25000000 1
Ac Ac2 1 0.16699800 0.33399500 0.25000000 1
Ac Ac3 1 0.66600500 0.83300200 0.25000000 1
Ac Ac4 1 0.16699800 0.83300200 0.25000000 1
Ac Ac5 1 0.83300200 0.66600500 0.75000000 1
Ac Ac6 1 0.33399500 0.16699800 0.75000000 1
Ac Ac7 1 0.83300200 0.16699800 0.75000000 1
|
# generated using pymatgen
data_CaAc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99914321
_cell_length_b 7.99914321
_cell_length_c 6.42188100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAc3
_chemical_formula_sum 'Ca2 Ac6'
_cell_volume 355.86053682
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Ca Ca1 1 0.66666667 0.33333333 0.25000000 1.0
Ac Ac2 1 0.16699750 0.33399500 0.25000000 1.0
Ac Ac3 1 0.66600500 0.83300250 0.25000000 1.0
Ac Ac4 1 0.16699750 0.83300250 0.25000000 1.0
Ac Ac5 1 0.83300250 0.66600500 0.75000000 1.0
Ac Ac6 1 0.33399500 0.16699750 0.75000000 1.0
Ac Ac7 1 0.83300250 0.16699750 0.75000000 1.0
|
[
[
1.6054702500000018,
4.6183077899326594,
-5.27154567257292e-7
],
[
4.816410750000001,
2.30915389496633,
3.999571341422715
],
[
4.816410750000002,
5.770589438444229,
-1.9958188861490531
],
[
4.816410750000001,
2.3137375654478376,
-0.000004263672089063823
],
[
4.816410750000002,
5.770589438444228,
1.9958095696434175
],
[
1.6054702499999998,
1.1568722464547614,
5.995389700417202
],
[
1.6054702500000018,
4.613724119451152,
3.9995750779402384
],
[
1.6054702500000004,
1.1568722464547614,
2.003761244624732
]
] |
[
[
6.421881,
0,
3.9322680055776017e-16
],
[
2.652226296982002e-15,
6.92746168489899,
-3.999572395731851
],
[
0,
0,
7.99914321
]
] |
[
20,
20,
89,
89,
89,
89,
89,
89
] |
[
1,
1,
1
] | 0.059344
| 0
| 0.059344
| 194
| 194
|
[
"Ca",
"Ac"
] |
mp-759721
|
mp-759721
|
V6O7F5
|
# generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65724400
_cell_length_b 5.62058713
_cell_length_c 7.81130627
_cell_angle_alpha 86.32027299
_cell_angle_beta 88.84276946
_cell_angle_gamma 89.00992803
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 203.98289583
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.52245200 0.82841700 0.64470700 1
V V1 1 0.49439000 0.49791400 0.99599700 1
V V2 1 0.50220100 0.18258300 0.35812400 1
V V3 1 0.00288500 0.33801700 0.67285000 1
V V4 1 0.97480700 0.64389600 0.31647900 1
V V5 1 0.00518000 0.00357000 0.00309900 1
O O6 1 0.80683200 0.37402700 0.43699700 1
O O7 1 0.80677300 0.70452700 0.09842600 1
O O8 1 0.68787300 0.53997900 0.76886700 1
O O9 1 0.71772100 0.86346500 0.42566800 1
O O10 1 0.30587900 0.12832400 0.57656500 1
O O11 1 0.29224700 0.47107900 0.23539700 1
O O12 1 0.18618700 0.29186100 0.90740900 1
F F13 1 0.79832600 0.03482200 0.77252300 1
F F14 1 0.69269600 0.19537300 0.11016700 1
F F15 1 0.29653500 0.80289400 0.88727600 1
F F16 1 0.21070900 0.96373100 0.23338700 1
F F17 1 0.19630700 0.63551500 0.55605900 1
|
# generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65724400
_cell_length_b 5.62058713
_cell_length_c 7.81130627
_cell_angle_alpha 86.32027299
_cell_angle_beta 88.84276946
_cell_angle_gamma 89.00992803
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 203.98289576
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.52245200 0.82841700 0.64470700 1.0
V V1 1 0.49439000 0.49791400 0.99599700 1.0
V V2 1 0.50220100 0.18258300 0.35812400 1.0
V V3 1 0.00288500 0.33801700 0.67285000 1.0
V V4 1 0.97480700 0.64389600 0.31647900 1.0
V V5 1 0.00518000 0.00357000 0.00309900 1.0
O O6 1 0.80683200 0.37402700 0.43699700 1.0
O O7 1 0.80677300 0.70452700 0.09842600 1.0
O O8 1 0.68787300 0.53997900 0.76886700 1.0
O O9 1 0.71772100 0.86346500 0.42566800 1.0
O O10 1 0.30587900 0.12832400 0.57656500 1.0
O O11 1 0.29224700 0.47107900 0.23539700 1.0
O O12 1 0.18618700 0.29186100 0.90740900 1.0
F F13 1 0.79832600 0.03482200 0.77252300 1.0
F F14 1 0.69269600 0.19537300 0.11016700 1.0
F F15 1 0.29653500 0.80289400 0.88727600 1.0
F F16 1 0.21070900 0.96373100 0.23338700 1.0
F F17 1 0.19630700 0.63551500 0.55605900 1.0
|
[
[
2.507125161491547,
4.64599444202026,
5.383975329628354
],
[
2.346763851810349,
2.7924410974232496,
8.006149002866918
],
[
2.354801016193393,
1.023976576056968,
2.910514599796821
],
[
0.04380494176302979,
1.8956939600567861,
5.378039913036673
],
[
4.596843481090541,
3.6111490194419935,
2.796072287759454
],
[
0.024440375383136967,
0.020021559381340957,
0.025982247379303377
],
[
3.7904541867716217,
2.0976481206512085,
3.6243274143695965
],
[
3.8198755805629028,
3.9511846404084032,
1.098859652430156
],
[
3.2514572308890264,
3.028353393046809,
6.265339565536854
],
[
3.419504189726743,
4.8425534373136045,
3.704003953028864
],
[
1.4357927618068593,
0.7196769148602792,
4.578785886873303
],
[
1.4031154131447852,
2.6419429052668675,
2.0361761934677083
],
[
0.8931657495573796,
1.6368381912037961,
7.210843542627647
],
[
3.7203694716022193,
0.1952915240271862,
6.12206403032107
],
[
3.242950968625411,
1.0957064764735929,
0.9961778208864798
],
[
1.452895872876614,
4.50285431314352,
7.248299950873126
],
[
1.067716315916489,
5.40487323365241,
2.1905179677602655
],
[
0.9711654753414791,
3.564146025275322,
4.591257491067312
]
] |
[
[
4.6562940981349215,
0,
0.09405821181533806
],
[
0.08985208817873226,
5.608279938750968,
0.3607248491232278
],
[
0,
0,
7.81130627
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.744563
| 0.8275
| 0.042669
| 1
| 1
|
[
"F",
"O",
"V"
] |
mp-23390
|
mp-23390
|
RbCdCl3
|
# generated using pymatgen
data_RbCdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11940000
_cell_length_b 9.21228300
_cell_length_c 15.31263000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCdCl3
_chemical_formula_sum 'Rb4 Cd4 Cl12'
_cell_volume 581.10019929
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56971000 0.17416200 1
Rb Rb1 1 0.25000000 0.43029000 0.82583800 1
Rb Rb2 1 0.75000000 0.06971000 0.32583800 1
Rb Rb3 1 0.25000000 0.93029000 0.67416200 1
Cd Cd4 1 0.75000000 0.83508400 0.94410500 1
Cd Cd5 1 0.25000000 0.16491600 0.05589500 1
Cd Cd6 1 0.75000000 0.33508400 0.55589500 1
Cd Cd7 1 0.25000000 0.66491600 0.44410500 1
Cl Cl8 1 0.75000000 0.97639400 0.09759600 1
Cl Cl9 1 0.75000000 0.32628000 0.99623200 1
Cl Cl10 1 0.25000000 0.17372000 0.49623200 1
Cl Cl11 1 0.75000000 0.82628000 0.50376800 1
Cl Cl12 1 0.25000000 0.78167400 0.29352200 1
Cl Cl13 1 0.75000000 0.21832600 0.70647800 1
Cl Cl14 1 0.25000000 0.28167400 0.20647800 1
Cl Cl15 1 0.25000000 0.02360600 0.90240400 1
Cl Cl16 1 0.75000000 0.47639300 0.40240400 1
Cl Cl17 1 0.25000000 0.52360600 0.59759600 1
Cl Cl18 1 0.75000000 0.71832600 0.79352200 1
Cl Cl19 1 0.25000000 0.67372000 0.00376800 1
|
# generated using pymatgen
data_RbCdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11940000
_cell_length_b 9.21228300
_cell_length_c 15.31263000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCdCl3
_chemical_formula_sum 'Rb4 Cd4 Cl12'
_cell_volume 581.10019929
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06971000 0.67416200 1.0
Rb Rb1 1 0.25000000 0.93029000 0.32583800 1.0
Rb Rb2 1 0.75000000 0.56971000 0.82583800 1.0
Rb Rb3 1 0.25000000 0.43029000 0.17416200 1.0
Cd Cd4 1 0.75000000 0.33508400 0.44410500 1.0
Cd Cd5 1 0.25000000 0.66491600 0.55589500 1.0
Cd Cd6 1 0.75000000 0.83508400 0.05589500 1.0
Cd Cd7 1 0.25000000 0.16491600 0.94410500 1.0
Cl Cl8 1 0.75000000 0.47639400 0.59759600 1.0
Cl Cl9 1 0.75000000 0.82628000 0.49623200 1.0
Cl Cl10 1 0.25000000 0.67372000 0.99623200 1.0
Cl Cl11 1 0.75000000 0.32628000 0.00376800 1.0
Cl Cl12 1 0.25000000 0.28167400 0.79352200 1.0
Cl Cl13 1 0.75000000 0.71832600 0.20647800 1.0
Cl Cl14 1 0.25000000 0.78167400 0.70647800 1.0
Cl Cl15 1 0.25000000 0.52360600 0.40240400 1.0
Cl Cl16 1 0.75000000 0.97639400 0.90240400 1.0
Cl Cl17 1 0.25000000 0.02360600 0.09759600 1.0
Cl Cl18 1 0.75000000 0.21832600 0.29352200 1.0
Cl Cl19 1 0.25000000 0.17372000 0.50376800 1.0
|
[
[
3.0895499999999996,
5.24832974793,
2.666878266060001
],
[
1.0298499999999997,
3.9639532520699996,
12.64575173394
],
[
3.08955,
0.6421882479299998,
4.989436733940001
],
[
1.0298499999999995,
8.570094752069998,
10.323193266060002
],
[
3.0895499999999996,
7.693030136772,
14.45673054615
],
[
1.02985,
1.519252863228,
0.8558994538500002
],
[
3.08955,
3.0868886367719996,
8.512214453850001
],
[
1.0298499999999995,
6.125394363227999,
6.800415546150001
],
[
3.0895499999999996,
8.994817847501999,
1.4944514374800009
],
[
3.08955,
3.00578369724,
15.254932010160001
],
[
1.02985,
1.60035780276,
7.598617010160001
],
[
3.0895499999999996,
7.61192519724,
7.7140129898400005
],
[
1.0298499999999995,
7.201002101742,
4.494593782860001
],
[
3.08955,
2.0112808982579997,
10.818036217140001
],
[
1.0298499999999997,
2.5948606017419995,
3.16172121714
],
[
1.02985,
0.21746515249799997,
13.81817856252
],
[
3.0895499999999996,
4.388667135218999,
6.161863562520001
],
[
1.0298499999999997,
4.8236066524979995,
9.150766437480002
],
[
3.0895499999999996,
6.617422398257999,
12.15090878286
],
[
1.0298499999999995,
6.206499302759999,
0.05769798984000045
]
] |
[
[
4.1194,
0,
2.5224050122038033e-16
],
[
-5.640896444394788e-16,
9.212283,
5.640896444394788e-16
],
[
0,
0,
15.31263
]
] |
[
37,
37,
37,
37,
48,
48,
48,
48,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.827496
| 3.5695
| 0
| 62
| 62
|
[
"Cd",
"Cl",
"Rb"
] |
mp-1070753
|
mp-1070753
|
CeCoSi3
|
# generated using pymatgen
data_CeCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57097287
_cell_length_b 5.57097287
_cell_length_c 5.57097287
_cell_angle_alpha 136.70702210
_cell_angle_beta 136.70702210
_cell_angle_gamma 62.88914141
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCoSi3
_chemical_formula_sum 'Ce1 Co1 Si3'
_cell_volume 80.28669451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00090100 0.00090100 0.00000000 1
Co Co1 1 0.66177200 0.66177200 0.00000000 1
Si Si2 1 0.42478500 0.42478500 0.00000000 1
Si Si3 1 0.26077100 0.76077100 0.50000000 1
Si Si4 1 0.76077100 0.26077100 0.50000000 1
|
# generated using pymatgen
data_CeCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11002800
_cell_length_b 4.11002800
_cell_length_c 9.50569800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCoSi3
_chemical_formula_sum 'Ce2 Co2 Si6'
_cell_volume 160.57338920
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00090100 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50090100 1.0
Co Co2 1 0.50000000 0.50000000 0.16177200 1.0
Co Co3 1 0.00000000 0.00000000 0.66177200 1.0
Si Si4 1 0.00000000 0.00000000 0.42478500 1.0
Si Si5 1 0.00000000 0.50000000 0.26077100 1.0
Si Si6 1 0.50000000 0.00000000 0.26077100 1.0
Si Si7 1 0.50000000 0.50000000 0.92478500 1.0
Si Si8 1 0.50000000 0.00000000 0.76077100 1.0
Si Si9 1 0.00000000 0.50000000 0.76077100 1.0
|
[
[
0.0028998574027461915,
0.003399019601264474,
0.007306876668724427
],
[
2.1299050312210355,
2.4965327409189717,
-0.2041733285847932
],
[
1.3671652905943852,
1.6025000458636287,
3.444896343755945
],
[
0.5384428399982067,
2.870006149915178,
1.3567341009586307
],
[
2.749377505080761,
0.9837577585364463,
1.3567341010969627
]
] |
[
[
3.8201785067841034,
0,
-1.5161023544763024
],
[
-0.6016908233810053,
3.772496782757463,
-1.5161023547529677
],
[
0,
0,
5.57097287
]
] |
[
58,
27,
14,
14,
14
] |
[
1,
1,
1
] | -0.663644
| 0
| 0
| 107
| 107
|
[
"Ce",
"Co",
"Si"
] |
mp-1021497
|
mp-1021497
|
Li2SiSnS4
|
# generated using pymatgen
data_Li2SiSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98892434
_cell_length_b 5.98892434
_cell_length_c 5.98892434
_cell_angle_alpha 114.60512513
_cell_angle_beta 114.60512513
_cell_angle_gamma 99.62946335
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SiSnS4
_chemical_formula_sum 'Li2 Si1 Sn1 S4'
_cell_volume 161.79144449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Li Li1 1 0.75000000 0.25000000 0.50000000 1
Si Si2 1 0.50000000 0.50000000 0.00000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.46631100 0.46631100 0.61601700 1
S S5 1 0.53368900 0.14970600 0.00000000 1
S S6 1 0.14970600 0.53368900 0.00000000 1
S S7 1 0.85029400 0.85029400 0.38398300 1
|
# generated using pymatgen
data_Li2SiSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47046600
_cell_length_b 6.47046600
_cell_length_c 7.72884200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SiSnS4
_chemical_formula_sum 'Li4 Si2 Sn2 S8'
_cell_volume 323.58288838
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.25000000 1.0
Li Li1 1 0.50000000 0.00000000 0.25000000 1.0
Li Li2 1 0.50000000 0.00000000 0.75000000 1.0
Li Li3 1 0.00000000 0.50000000 0.75000000 1.0
Si Si4 1 0.00000000 0.00000000 0.50000000 1.0
Si Si5 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn6 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1.0
S S8 1 0.69199150 0.30800850 0.84169750 1.0
S S9 1 0.19199150 0.19199150 0.65830250 1.0
S S10 1 0.80800850 0.80800850 0.65830250 1.0
S S11 1 0.80800850 0.19199150 0.34169750 1.0
S S12 1 0.19199150 0.80800850 0.34169750 1.0
S S13 1 0.69199150 0.69199150 0.15830250 1.0
S S14 1 0.30800850 0.30800850 0.15830250 1.0
S S15 1 0.30800850 0.69199150 0.84169750 1.0
|
[
[
1.9222214258490877,
1.2403350616998516,
2.994462170093257
],
[
0.3215410417570924,
3.7210051850995547,
-0.5009009226612466
],
[
3.844442851698176,
2.480670123399703,
1.8651435951255735e-10
],
[
0,
0,
0
],
[
-0.6312630975738206,
4.218597843812054,
3.2830352060012746
],
[
4.965860320628418,
0.7427424029873518,
0.5526860479475065
],
[
-1.7085310270113452,
2.6478127149741275,
0.3619272821161835
],
[
1.861458739169109,
2.3135275318252777,
0.7894739587990566
]
] |
[
[
5.445123235790171,
0,
-2.493561247058982
],
[
-3.2013607681839904,
4.961340246799406,
-1.0018018455090072
],
[
0,
0,
5.98892434
]
] |
[
3,
3,
14,
50,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.135764
| 1.9995
| 0.016867
| 121
| 121
|
[
"Li",
"S",
"Si",
"Sn"
] |
mp-771310
|
mp-771310
|
Li3MnNi3O8
|
# generated using pymatgen
data_Li3MnNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91418786
_cell_length_b 5.91418786
_cell_length_c 5.91418813
_cell_angle_alpha 58.79636688
_cell_angle_beta 58.79636688
_cell_angle_gamma 58.79637447
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnNi3O8
_chemical_formula_sum 'Li3 Mn1 Ni3 O8'
_cell_volume 142.25431060
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1
Li Li1 1 0.50000000 0.00000000 0.00000000 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
Ni Ni6 1 0.50000000 0.50000000 0.00000000 1
O O7 1 0.73694500 0.73694500 0.73694500 1
O O8 1 0.23065800 0.75830100 0.23065800 1
O O9 1 0.75830100 0.23065800 0.23065800 1
O O10 1 0.26305500 0.26305500 0.26305500 1
O O11 1 0.23065800 0.23065800 0.75830100 1
O O12 1 0.76934200 0.24169900 0.76934200 1
O O13 1 0.24169900 0.76934200 0.76934200 1
O O14 1 0.76934200 0.76934200 0.24169900 1
|
# generated using pymatgen
data_Li3MnNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80626772
_cell_length_b 5.80626772
_cell_length_c 14.61712491
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnNi3O8
_chemical_formula_sum 'Li9 Mn3 Ni9 O24'
_cell_volume 426.76294543
_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 0.83333333 0.16666667 0.16666667 1.0
Li Li1 1 0.33333333 0.16666667 0.16666667 1.0
Li Li2 1 0.83333333 0.66666667 0.16666667 1.0
Li Li3 1 0.50000000 0.50000000 0.50000000 1.0
Li Li4 1 0.00000000 0.50000000 0.50000000 1.0
Li Li5 1 0.50000000 0.00000000 0.50000000 1.0
Li Li6 1 0.16666667 0.83333333 0.83333333 1.0
Li Li7 1 0.66666667 0.83333333 0.83333333 1.0
Li Li8 1 0.16666667 0.33333333 0.83333333 1.0
Mn Mn9 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn10 1 0.66666667 0.33333333 0.33333333 1.0
Mn Mn11 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni12 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni13 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni14 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni15 1 0.16666667 0.83333333 0.33333333 1.0
Ni Ni16 1 0.66666667 0.83333333 0.33333333 1.0
Ni Ni17 1 0.16666667 0.33333333 0.33333333 1.0
Ni Ni18 1 0.83333333 0.16666667 0.66666667 1.0
Ni Ni19 1 0.33333333 0.16666667 0.66666667 1.0
Ni Ni20 1 0.83333333 0.66666667 0.66666667 1.0
O O21 1 0.66666667 0.33333333 0.07027833 1.0
O O22 1 0.15745233 0.84254767 0.07320567 1.0
O O23 1 0.68509533 0.84254767 0.07320567 1.0
O O24 1 0.00000000 0.00000000 0.26305500 1.0
O O25 1 0.15745233 0.31490467 0.07320567 1.0
O O26 1 0.50921433 0.49078567 0.26012767 1.0
O O27 1 0.98157133 0.49078567 0.26012767 1.0
O O28 1 0.50921433 0.01842867 0.26012767 1.0
O O29 1 0.33333333 0.66666667 0.40361167 1.0
O O30 1 0.82411900 0.17588100 0.40653900 1.0
O O31 1 0.35176200 0.17588100 0.40653900 1.0
O O32 1 0.66666667 0.33333333 0.59638833 1.0
O O33 1 0.82411900 0.64823800 0.40653900 1.0
O O34 1 0.17588100 0.82411900 0.59346100 1.0
O O35 1 0.64823800 0.82411900 0.59346100 1.0
O O36 1 0.17588100 0.35176200 0.59346100 1.0
O O37 1 0.00000000 0.00000000 0.73694500 1.0
O O38 1 0.49078567 0.50921433 0.73987233 1.0
O O39 1 0.01842867 0.50921433 0.73987233 1.0
O O40 1 0.33333333 0.66666667 0.92972167 1.0
O O41 1 0.49078567 0.98157133 0.73987233 1.0
O O42 1 0.84254767 0.15745233 0.92679433 1.0
O O43 1 0.31490467 0.15745233 0.92679433 1.0
O O44 1 0.84254767 0.68509533 0.92679433 1.0
|
[
[
2.52929532182291,
2.4651702605345578e-17,
4.38217321954789
],
[
0.8631816525684736,
2.377446583977107,
4.38217321954789
],
[
0,
0,
2.957094065
],
[
0,
0,
0
],
[
0.8631816525684736,
2.377446583977107,
7.339267284547889
],
[
2.52929532182291,
2.4651702605345578e-17,
1.42507915454789
],
[
3.3924769743913834,
2.377446583977107,
2.85015830909578
],
[
5.0001378877857166,
3.5040947456580183,
8.86809010580463
],
[
4.234133850903547,
1.0967541483339833,
7.434021586658843
],
[
2.4759074213307097,
3.6056402441528492,
7.434021586658845
],
[
1.7848160609970507,
1.250798422296196,
2.746414642386931
],
[
1.5650039079183355,
1.0967541483339833,
5.9301555059726185
],
[
2.5508200978792206,
3.6581390196202315,
4.180483161532717
],
[
4.3090465274520575,
1.1492529238013656,
4.180483161532717
],
[
5.219950040864432,
3.6581390196202315,
5.684349242218941
]
] |
[
[
5.05859064364582,
0,
2.85015830909578
],
[
1.7263633051369471,
4.754893167954214,
2.85015830909578
],
[
0,
0,
5.91418813
]
] |
[
3,
3,
3,
25,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.562241
| 0
| 0.042958
| 166
| 166
|
[
"Li",
"Mn",
"Ni",
"O"
] |
mp-1221416
|
mp-1221416
|
Na(Nb3Se4)2
|
# generated using pymatgen
data_Na(Nb3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09991478
_cell_length_b 10.09991478
_cell_length_c 3.52821400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000511
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(Nb3Se4)2
_chemical_formula_sum 'Na1 Nb6 Se8'
_cell_volume 311.68862057
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1
Nb Nb1 1 0.10605500 0.61847000 0.25024000 1
Nb Nb2 1 0.51241500 0.89394500 0.25024000 1
Nb Nb3 1 0.38153000 0.48758500 0.25024000 1
Nb Nb4 1 0.89394500 0.38153000 0.74976000 1
Nb Nb5 1 0.48758500 0.10605500 0.74976000 1
Nb Nb6 1 0.61847000 0.51241500 0.74976000 1
Se Se7 1 0.27858600 0.94088000 0.24931400 1
Se Se8 1 0.66229400 0.72141400 0.24931400 1
Se Se9 1 0.05912000 0.33770600 0.24931400 1
Se Se10 1 0.72141400 0.05912000 0.75068600 1
Se Se11 1 0.33770600 0.27858600 0.75068600 1
Se Se12 1 0.94088000 0.66229400 0.75068600 1
Se Se13 1 0.66666700 0.33333300 0.25001800 1
Se Se14 1 0.33333300 0.66666700 0.74998200 1
|
# generated using pymatgen
data_Na(Nb3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09991478
_cell_length_b 10.09991478
_cell_length_c 3.52821400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(Nb3Se4)2
_chemical_formula_sum 'Na1 Nb6 Se8'
_cell_volume 311.68863665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb1 1 0.10605500 0.61847000 0.25024000 1.0
Nb Nb2 1 0.51241500 0.89394500 0.25024000 1.0
Nb Nb3 1 0.38153000 0.48758500 0.25024000 1.0
Nb Nb4 1 0.89394500 0.38153000 0.74976000 1.0
Nb Nb5 1 0.48758500 0.10605500 0.74976000 1.0
Nb Nb6 1 0.61847000 0.51241500 0.74976000 1.0
Se Se7 1 0.27858600 0.94088000 0.24931400 1.0
Se Se8 1 0.66229400 0.72141400 0.24931400 1.0
Se Se9 1 0.05912000 0.33770600 0.24931400 1.0
Se Se10 1 0.72141400 0.05912000 0.75068600 1.0
Se Se11 1 0.33770600 0.27858600 0.75068600 1.0
Se Se12 1 0.94088000 0.66229400 0.75068600 1.0
Se Se13 1 0.66666667 0.33333333 0.25001800 1.0
Se Se14 1 0.33333333 0.66666667 0.74998200 1.0
|
[
[
1.764107,
0,
1.08020399545172e-16
],
[
2.6453137286400032,
7.819142325656884,
0.6609643703507382
],
[
2.645313728640002,
4.264799860008627,
1.3911373923720876
],
[
2.6453137286400024,
5.409622464635983,
-2.052100202536039
],
[
0.88290027136,
0.9276399994938626,
4.3889937997426545
],
[
0.8829002713600014,
4.48198246514212,
3.6588207777213064
],
[
0.8829002713600015,
3.3371598605147645,
7.1020583726294335
],
[
2.648580854804002,
6.310051224316301,
3.0460035615261565
],
[
2.6485808548040013,
2.9538408718973588,
-1.108293685111521
],
[
2.648580854804003,
8.229672554087836,
-1.937708316227848
],
[
0.8796331451960011,
2.436731100834446,
2.0039546085672377
],
[
0.8796331451960024,
5.7929414532533885,
6.158251855204916
],
[
0.8796331451960004,
0.5171097710629117,
6.987666486321242
],
[
2.646096992148001,
2.9155941083835826,
5.049957650031132
],
[
0.8821170078520018,
5.831188216767165,
5.20062261956853e-7
]
] |
[
[
3.528214,
0,
2.16040799090344e-16
],
[
3.3487657026399634e-15,
8.746782325150747,
-5.049956609906607
],
[
0,
0,
10.09991478
]
] |
[
11,
41,
41,
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.112008
| 0
| 0.012814
| 147
| 147
|
[
"Na",
"Nb",
"Se"
] |
mp-2516
|
mp-2516
|
YZn
|
# generated using pymatgen
data_YZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58544100
_cell_length_b 3.58544100
_cell_length_c 3.58544100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZn
_chemical_formula_sum 'Y1 Zn1'
_cell_volume 46.09223221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_YZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58544100
_cell_length_b 3.58544100
_cell_length_c 3.58544100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZn
_chemical_formula_sum 'Y1 Zn1'
_cell_volume 46.09223221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.7927205,
1.7927205,
1.7927205000000002
]
] |
[
[
3.585441,
0,
2.1954494220908426e-16
],
[
-2.1954494220908426e-16,
3.585441,
2.1954494220908426e-16
],
[
0,
0,
3.585441
]
] |
[
39,
30
] |
[
1,
1,
1
] | -0.366744
| 0
| 0
| 221
| 221
|
[
"Y",
"Zn"
] |
mp-865220
|
mp-865220
|
Dy2CuRu
|
# generated using pymatgen
data_Dy2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85689021
_cell_length_b 4.85689021
_cell_length_c 4.85689021
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CuRu
_chemical_formula_sum 'Dy2 Cu1 Ru1'
_cell_volume 81.01395980
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Dy2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86868001
_cell_length_b 6.86868001
_cell_length_c 6.86868001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CuRu
_chemical_formula_sum 'Dy8 Cu4 Ru4'
_cell_volume 324.05584003
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 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
|
[
[
1.4020634350839787,
0.9914085626015853,
2.428445105
],
[
4.206190305251938,
2.974225687804758,
7.285335314999999
],
[
2.804126870167959,
1.9828171252031714,
4.856890210000001
],
[
0,
0,
0
]
] |
[
[
4.206190305251938,
0,
2.4284451049999998
],
[
1.4020634350839778,
3.9656342504063447,
2.428445105
],
[
0,
0,
4.8568902099999995
]
] |
[
66,
66,
29,
44
] |
[
1,
1,
1
] | -0.339145
| 0
| 0
| 225
| 225
|
[
"Cu",
"Dy",
"Ru"
] |
mp-1186168
|
mp-1186168
|
NaGdTl2
|
# generated using pymatgen
data_NaGdTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46187804
_cell_length_b 5.46187804
_cell_length_c 5.46187804
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGdTl2
_chemical_formula_sum 'Na1 Gd1 Tl2'
_cell_volume 115.21552348
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_NaGdTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72426200
_cell_length_b 7.72426200
_cell_length_c 7.72426200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGdTl2
_chemical_formula_sum 'Na4 Gd4 Tl8'
_cell_volume 460.86209395
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd4 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd5 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd6 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd7 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.153416756674906,
2.2298023725521157,
5.46187804
],
[
4.730125135012358,
3.3447035588281726,
8.19281706
],
[
1.576708378337453,
1.1149011862760578,
2.730939020000001
]
] |
[
[
4.730125135012358,
0,
2.7309390200000005
],
[
1.5767083783374527,
4.4596047451042296,
2.73093902
],
[
0,
0,
5.461878039999999
]
] |
[
11,
64,
81,
81
] |
[
1,
1,
1
] | -0.246177
| 0
| 0.001875
| 225
| 225
|
[
"Gd",
"Na",
"Tl"
] |
mp-13483
|
mp-13483
|
PrBPt4
|
# generated using pymatgen
data_PrBPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52100424
_cell_length_b 5.52100424
_cell_length_c 7.70971900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000292
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrBPt4
_chemical_formula_sum 'Pr2 B2 Pt8'
_cell_volume 203.51917348
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.66666700 0.33333300 0.50000000 1
B B3 1 0.33333300 0.66666700 0.50000000 1
Pt Pt4 1 0.66666700 0.33333300 0.00000000 1
Pt Pt5 1 0.50000000 0.50000000 0.30093100 1
Pt Pt6 1 0.50000000 0.00000000 0.30093100 1
Pt Pt7 1 0.50000000 0.00000000 0.69906900 1
Pt Pt8 1 0.50000000 0.50000000 0.69906900 1
Pt Pt9 1 0.00000000 0.50000000 0.69906900 1
Pt Pt10 1 0.33333300 0.66666700 0.00000000 1
Pt Pt11 1 0.00000000 0.50000000 0.30093100 1
|
# generated using pymatgen
data_PrBPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52100424
_cell_length_b 5.52100424
_cell_length_c 7.70971900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrBPt4
_chemical_formula_sum 'Pr2 B2 Pt8'
_cell_volume 203.51917919
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.66666667 0.33333333 0.50000000 1.0
B B3 1 0.33333333 0.66666667 0.50000000 1.0
Pt Pt4 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt5 1 0.50000000 0.50000000 0.30093100 1.0
Pt Pt6 1 0.50000000 0.00000000 0.30093100 1.0
Pt Pt7 1 0.50000000 0.00000000 0.69906900 1.0
Pt Pt8 1 0.50000000 0.50000000 0.69906900 1.0
Pt Pt9 1 0.00000000 0.50000000 0.69906900 1.0
Pt Pt10 1 0.33333333 0.66666667 0.00000000 1.0
Pt Pt11 1 0.00000000 0.50000000 0.30093100 1.0
|
[
[
0,
0,
3.8548595
],
[
0,
0,
0
],
[
1.0215909592947983e-16,
3.187553331056119,
3.8548595000000008
],
[
2.7605019981630727,
1.593776665528059,
3.854859500000001
],
[
1.0215909592947983e-16,
3.187553331056119,
7.709719000000001
],
[
-4.440892098500626e-16,
4.781329996584178,
5.389625551611001
],
[
1.380250999081536,
2.390664998292089,
5.389625551611
],
[
1.380250999081536,
2.390664998292089,
2.3200934483890014
],
[
-4.440892098500626e-16,
4.781329996584178,
2.3200934483890006
],
[
-1.3802509990815361,
2.390664998292089,
2.3200934483890006
],
[
2.7605019981630727,
1.593776665528059,
7.709719000000001
],
[
-1.3802509990815361,
2.390664998292089,
5.389625551610999
]
] |
[
[
5.521003996326145,
0,
1.5639731447627859e-15
],
[
-2.7605019981630727,
4.781329996584178,
3.3806400852974824e-16
],
[
0,
0,
7.709719
]
] |
[
59,
59,
5,
5,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.768549
| 0
| 0
| 191
| 191
|
[
"B",
"Pr",
"Pt"
] |
mp-640391
|
mp-640391
|
Tm5NiPb3
|
# generated using pymatgen
data_Tm5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06730571
_cell_length_b 9.06730571
_cell_length_c 6.65375000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999785
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5NiPb3
_chemical_formula_sum 'Tm10 Ni2 Pb6'
_cell_volume 473.75481489
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76263000 0.76263000 0.25000000 1
Tm Tm1 1 0.00000000 0.76263000 0.75000000 1
Tm Tm2 1 0.33333300 0.66666700 0.50000000 1
Tm Tm3 1 0.23737000 0.00000000 0.25000000 1
Tm Tm4 1 0.23737000 0.23737000 0.75000000 1
Tm Tm5 1 0.00000000 0.23737000 0.25000000 1
Tm Tm6 1 0.66666700 0.33333300 0.50000000 1
Tm Tm7 1 0.76263000 0.00000000 0.75000000 1
Tm Tm8 1 0.33333300 0.66666700 0.00000000 1
Tm Tm9 1 0.66666700 0.33333300 0.00000000 1
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1
Pb Pb12 1 0.39898700 0.00000000 0.75000000 1
Pb Pb13 1 0.60101300 0.00000000 0.25000000 1
Pb Pb14 1 0.39898700 0.39898700 0.25000000 1
Pb Pb15 1 0.00000000 0.60101300 0.25000000 1
Pb Pb16 1 0.00000000 0.39898700 0.75000000 1
Pb Pb17 1 0.60101300 0.60101300 0.75000000 1
|
# generated using pymatgen
data_Tm5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06730571
_cell_length_b 9.06730571
_cell_length_c 6.65375000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5NiPb3
_chemical_formula_sum 'Tm10 Ni2 Pb6'
_cell_volume 473.75480509
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76263000 0.76263000 0.25000000 1.0
Tm Tm1 1 0.00000000 0.76263000 0.75000000 1.0
Tm Tm2 1 0.33333333 0.66666667 0.50000000 1.0
Tm Tm3 1 0.23737000 0.00000000 0.25000000 1.0
Tm Tm4 1 0.23737000 0.23737000 0.75000000 1.0
Tm Tm5 1 0.00000000 0.23737000 0.25000000 1.0
Tm Tm6 1 0.66666667 0.33333333 0.50000000 1.0
Tm Tm7 1 0.76263000 0.00000000 0.75000000 1.0
Tm Tm8 1 0.33333333 0.66666667 0.00000000 1.0
Tm Tm9 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.39898700 0.00000000 0.75000000 1.0
Pb Pb13 1 0.60101300 0.00000000 0.25000000 1.0
Pb Pb14 1 0.39898700 0.39898700 0.25000000 1.0
Pb Pb15 1 0.00000000 0.60101300 0.25000000 1.0
Pb Pb16 1 0.00000000 0.39898700 0.75000000 1.0
Pb Pb17 1 0.60101300 0.60101300 0.75000000 1.0
|
[
[
4.990312500000001,
1.8639520217363352,
7.991152461864637
],
[
1.663437500000003,
7.852517258863105,
2.381346203954907
],
[
3.326875000000002,
5.235011505908736,
-1.9644159604661677e-7
],
[
4.990312500000003,
5.988565237126771,
3.4574994520902678
],
[
1.6634375000000021,
5.988565237126771,
-3.457499901527032
],
[
4.990312500000003,
7.852517258863106,
-2.381346793279695
],
[
3.3268750000000007,
2.617505752954369,
4.533652756779201
],
[
1.6634375000000006,
1.8639520217363361,
1.0761531082473357
],
[
2.0042601190044622e-15,
5.235011505908736,
-1.9644159604661677e-7
],
[
6.6537500000000005,
2.617505752954369,
4.533652756779201
],
[
0,
0,
0
],
[
3.326875,
0,
2.0371234099566753e-16
],
[
1.6634375000000017,
4.719464955301092,
2.724784126246185
],
[
4.990312500000001,
3.133052303562014,
1.8088684340914192
],
[
4.990312500000002,
4.719464955301092,
6.342521229561955
],
[
4.990312500000003,
7.852517258863105,
0.9159154570218371
],
[
1.663437500000003,
7.852517258863106,
-0.9159160463466245
],
[
1.6634375000000003,
3.133052303562014,
7.25843704077565
]
] |
[
[
6.65375,
0,
4.0742468199133506e-16
],
[
3.0063901785066937e-15,
7.852517258863106,
-4.533653149662395
],
[
0,
0,
9.06730571
]
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
28,
28,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.501433
| 0
| 0.002718
| 193
| 193
|
[
"Ni",
"Pb",
"Tm"
] |
mp-1211649
|
mp-1211649
|
K4HfO4
|
# generated using pymatgen
data_K4HfO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61461000
_cell_length_b 6.62399973
_cell_length_c 9.87030548
_cell_angle_alpha 71.88506607
_cell_angle_beta 80.09440634
_cell_angle_gamma 66.97889230
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4HfO4
_chemical_formula_sum 'K8 Hf2 O8'
_cell_volume 377.67008480
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77751200 0.04063700 0.38221500 1
K K1 1 0.22248800 0.95936300 0.61778500 1
K K2 1 0.74213600 0.58828400 0.16678500 1
K K3 1 0.25786400 0.41171600 0.83321500 1
K K4 1 0.24260200 0.76376000 0.02588400 1
K K5 1 0.75739800 0.23624000 0.97411600 1
K K6 1 0.27329800 0.51270000 0.44142100 1
K K7 1 0.72670200 0.48730000 0.55857900 1
Hf Hf8 1 0.27684300 0.15428900 0.24621400 1
Hf Hf9 1 0.72315700 0.84571100 0.75378600 1
O O10 1 0.03974600 0.29083600 0.37788800 1
O O11 1 0.96025400 0.70916400 0.62211200 1
O O12 1 0.54188600 0.15501700 0.64781200 1
O O13 1 0.45811400 0.84498300 0.35218800 1
O O14 1 0.46222800 0.34156200 0.19098600 1
O O15 1 0.53777200 0.65843800 0.80901400 1
O O16 1 0.13229900 0.15947500 0.08605000 1
O O17 1 0.86770100 0.84052500 0.91395000 1
|
# generated using pymatgen
data_K4HfO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61461000
_cell_length_b 6.62399973
_cell_length_c 9.87030548
_cell_angle_alpha 71.88506607
_cell_angle_beta 80.09440634
_cell_angle_gamma 66.97889230
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4HfO4
_chemical_formula_sum 'K8 Hf2 O8'
_cell_volume 377.67008460
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77751200 0.04063700 0.38221500 1.0
K K1 1 0.22248800 0.95936300 0.61778500 1.0
K K2 1 0.74213600 0.58828400 0.16678500 1.0
K K3 1 0.25786400 0.41171600 0.83321500 1.0
K K4 1 0.24260200 0.76376000 0.02588400 1.0
K K5 1 0.75739800 0.23624000 0.97411600 1.0
K K6 1 0.27329800 0.51270000 0.44142100 1.0
K K7 1 0.72670200 0.48730000 0.55857900 1.0
Hf Hf8 1 0.27684300 0.15428900 0.24621400 1.0
Hf Hf9 1 0.72315700 0.84571100 0.75378600 1.0
O O10 1 0.03974600 0.29083600 0.37788800 1.0
O O11 1 0.96025400 0.70916400 0.62211200 1.0
O O12 1 0.54188600 0.15501700 0.64781200 1.0
O O13 1 0.45811400 0.84498300 0.35218800 1.0
O O14 1 0.46222800 0.34156200 0.19098600 1.0
O O15 1 0.53777200 0.65843800 0.80901400 1.0
O O16 1 0.13229900 0.15947500 0.08605000 1.0
O O17 1 0.86770100 0.84052500 0.91395000 1.0
|
[
[
5.158516151663692,
0.2386285260564638,
4.74098864174202
],
[
3.6274789665163416,
5.633569865962233,
8.32675853374566
],
[
6.171160436769405,
3.4545203588503277,
3.7022878181460377
],
[
2.6148346814106285,
2.4176780331683703,
9.365459357341644
],
[
3.3145245701012143,
4.484950243888201,
2.10454574217864
],
[
5.47147054807882,
1.3872481481304972,
10.96320143330904
],
[
2.94463556071825,
3.0106761155879864,
5.723877702215993
],
[
5.841359557461783,
2.8615222764307116,
7.343869473271688
],
[
2.154144625369351,
0.9060156177061729,
3.0629892322908105
],
[
6.631850492810683,
4.966182774312525,
10.00475794319687
],
[
0.9191804974297219,
1.7078466915411499,
4.374090837284709
],
[
7.866814620750312,
4.164351700477548,
8.693656338202972
],
[
3.882818147487493,
0.9102905781355624,
7.329970687140333
],
[
4.903176970692541,
4.961907813883135,
5.737776488347348
],
[
3.787222075581375,
2.00571982717469,
3.114518182262301
],
[
4.998773042598659,
3.866478564844007,
9.953228993225379
],
[
1.2240676755140696,
0.9364688385671818,
1.3283287714978373
],
[
7.561927442665963,
4.935729553451516,
11.739418403989843
]
] |
[
[
6.516002942217079,
0,
1.1378800943501777
],
[
2.2699921759629547,
5.8721983920186975,
2.059561601137502
],
[
0,
0,
9.87030548
]
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.420392
| 2.8777
| 0
| 2
| 2
|
[
"Hf",
"K",
"O"
] |
mp-1068732
|
mp-1068732
|
ThSi3Ru
|
# generated using pymatgen
data_ThSi3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78359206
_cell_length_b 5.78359206
_cell_length_c 5.78359206
_cell_angle_alpha 136.95245689
_cell_angle_beta 136.95245689
_cell_angle_gamma 62.51120884
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSi3Ru
_chemical_formula_sum 'Th1 Si3 Ru1'
_cell_volume 89.04584905
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99727200 0.99727200 0.00000000 1
Si Si1 1 0.41632200 0.41632200 0.00000000 1
Si Si2 1 0.26282600 0.76282600 0.50000000 1
Si Si3 1 0.76282600 0.26282600 0.50000000 1
Ru Ru4 1 0.65475300 0.65475300 0.00000000 1
|
# generated using pymatgen
data_ThSi3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24385200
_cell_length_b 4.24385200
_cell_length_c 9.88833600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSi3Ru
_chemical_formula_sum 'Th2 Si6 Ru2'
_cell_volume 178.09169815
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49727200 1.0
Th Th1 1 0.00000000 0.00000000 0.99727200 1.0
Si Si2 1 0.00000000 0.00000000 0.41632200 1.0
Si Si3 1 0.00000000 0.50000000 0.26282600 1.0
Si Si4 1 0.50000000 0.00000000 0.26282600 1.0
Si Si5 1 0.50000000 0.50000000 0.91632200 1.0
Si Si6 1 0.50000000 0.00000000 0.76282600 1.0
Si Si7 1 0.00000000 0.50000000 0.76282600 1.0
Ru Ru8 1 0.50000000 0.50000000 0.15475300 1.0
Ru Ru9 1 0.00000000 0.00000000 0.65475300 1.0
|
[
[
3.3247432031138344,
3.889220267259489,
2.6465017488229488
],
[
1.3879500675911465,
1.623597133085061,
3.5192339849878347
],
[
0.5691838376987447,
2.974913904724575,
1.4432011298151786
],
[
2.8501736853843362,
1.0249843633058406,
1.443201129895868
],
[
2.182840375011424,
2.553444434065082,
-0.24886411054563654
]
] |
[
[
3.9479088041557593,
0,
-1.5570150534341447
],
[
-0.6140708912154241,
3.899859082837469,
-1.5570150535955236
],
[
0,
0,
5.78359206
]
] |
[
90,
14,
14,
14,
44
] |
[
1,
1,
1
] | -0.74197
| 0
| 0
| 107
| 107
|
[
"Ru",
"Si",
"Th"
] |
mp-6340
|
mp-6340
|
LiAl(SiO3)2
|
# generated using pymatgen
data_LiAl(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40997695
_cell_length_b 6.40997695
_cell_length_c 5.27498514
_cell_angle_alpha 74.67612941
_cell_angle_beta 74.67612941
_cell_angle_gamma 82.73736376
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAl(SiO3)2
_chemical_formula_sum 'Li2 Al2 Si4 O12'
_cell_volume 201.22707525
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27050000 0.72950000 0.75000000 1
Li Li1 1 0.72950000 0.27050000 0.25000000 1
Al Al2 1 0.90547000 0.09453000 0.75000000 1
Al Al3 1 0.09453000 0.90547000 0.25000000 1
Si Si4 1 0.80004400 0.61327700 0.75797700 1
Si Si5 1 0.38672300 0.19995600 0.74202300 1
Si Si6 1 0.19995600 0.38672300 0.24202300 1
Si Si7 1 0.61327700 0.80004400 0.25797700 1
O O8 1 0.97387200 0.80792700 0.64095900 1
O O9 1 0.19207300 0.02612800 0.85904100 1
O O10 1 0.02612800 0.19207300 0.35904100 1
O O11 1 0.80792700 0.97387200 0.14095900 1
O O12 1 0.90039100 0.36790100 0.79985000 1
O O13 1 0.63209900 0.09960900 0.70015000 1
O O14 1 0.09960900 0.63209900 0.20015000 1
O O15 1 0.36790100 0.90039100 0.29985000 1
O O16 1 0.62746400 0.66257400 0.56483100 1
O O17 1 0.33742600 0.37253600 0.93516900 1
O O18 1 0.37253600 0.33742600 0.43516900 1
O O19 1 0.66257400 0.62746400 0.06483100 1
|
# generated using pymatgen
data_LiAl(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.62102200
_cell_length_b 8.47273000
_cell_length_c 5.27498514
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.61855008
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAl(SiO3)2
_chemical_formula_sum 'Li4 Al4 Si8 O24'
_cell_volume 402.45415031
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72950000 0.25000000 1.0
Li Li1 1 0.00000000 0.27050000 0.75000000 1.0
Li Li2 1 0.50000000 0.22950000 0.25000000 1.0
Li Li3 1 0.50000000 0.77050000 0.75000000 1.0
Al Al4 1 0.00000000 0.09453000 0.25000000 1.0
Al Al5 1 0.00000000 0.90547000 0.75000000 1.0
Al Al6 1 0.50000000 0.59453000 0.25000000 1.0
Al Al7 1 0.50000000 0.40547000 0.75000000 1.0
Si Si8 1 0.20666050 0.40661650 0.24202300 1.0
Si Si9 1 0.79333950 0.40661650 0.25797700 1.0
Si Si10 1 0.79333950 0.59338350 0.75797700 1.0
Si Si11 1 0.20666050 0.59338350 0.74202300 1.0
Si Si12 1 0.70666050 0.90661650 0.24202300 1.0
Si Si13 1 0.29333950 0.90661650 0.25797700 1.0
Si Si14 1 0.29333950 0.09338350 0.75797700 1.0
Si Si15 1 0.70666050 0.09338350 0.74202300 1.0
O O16 1 0.39089950 0.41702750 0.35904100 1.0
O O17 1 0.60910050 0.41702750 0.14095900 1.0
O O18 1 0.60910050 0.58297250 0.64095900 1.0
O O19 1 0.39089950 0.58297250 0.85904100 1.0
O O20 1 0.13414600 0.23375500 0.20015000 1.0
O O21 1 0.86585400 0.23375500 0.29985000 1.0
O O22 1 0.86585400 0.76624500 0.79985000 1.0
O O23 1 0.13414600 0.76624500 0.70015000 1.0
O O24 1 0.14501900 0.51755500 0.43516900 1.0
O O25 1 0.85498100 0.51755500 0.06483100 1.0
O O26 1 0.85498100 0.48244500 0.56483100 1.0
O O27 1 0.14501900 0.48244500 0.93516900 1.0
O O28 1 0.89089950 0.91702750 0.35904100 1.0
O O29 1 0.10910050 0.91702750 0.14095900 1.0
O O30 1 0.10910050 0.08297250 0.64095900 1.0
O O31 1 0.89089950 0.08297250 0.85904100 1.0
O O32 1 0.63414600 0.73375500 0.20015000 1.0
O O33 1 0.36585400 0.73375500 0.29985000 1.0
O O34 1 0.36585400 0.26624500 0.79985000 1.0
O O35 1 0.63414600 0.26624500 0.70015000 1.0
O O36 1 0.64501900 0.01755500 0.43516900 1.0
O O37 1 0.35498100 0.01755500 0.06483100 1.0
O O38 1 0.35498100 0.98244500 0.56483100 1.0
O O39 1 0.64501900 0.98244500 0.93516900 1.0
|
[
[
1.6869156897141242,
1.6691579269012535,
5.243785278055583
],
[
4.934926552861189,
4.501481359240165,
3.370572586937141
],
[
2.6612114607270905,
5.587328754422471,
1.688180529401729
],
[
3.9606307818482227,
0.5833105317189476,
6.926177335590995
],
[
1.8246653044148937,
2.3863281366544675,
1.9324796849919503
],
[
2.5400287254688565,
4.936782937041725,
4.939026786636557
],
[
4.79717693816042,
3.784311149486951,
6.681878180000774
],
[
4.081813517106456,
1.233856349099693,
3.6753310783561663
],
[
2.121317739123353,
1.185213199607041,
0.8236430177761336
],
[
2.2114270860042162,
6.009412822873116,
6.164459201803411
],
[
4.50052450345196,
4.985426086534377,
7.790714847216591
],
[
4.410415156571096,
0.16122646326830253,
2.4498986631893125
],
[
1.9881427759141446,
3.900454922130704,
1.4297215592663544
],
[
2.9070274289730165,
5.555988077488157,
3.5058598442190023
],
[
4.633699466661169,
2.2701843640107144,
7.184636305726369
],
[
3.7148148136022967,
0.6146512086532595,
5.108498020773721
],
[
2.731643945848626,
2.0821341317655535,
3.2680208528780192
],
[
1.2926027829263413,
3.8718540090394393,
4.845917410515565
],
[
3.8901982967266884,
4.088505154375865,
5.346337012114705
],
[
5.329239459648972,
2.2987852771019788,
3.768440454477158
]
] |
[
[
5.087445702560878,
0,
1.3940460719487295
],
[
1.5343965400144355,
6.1706392861414185,
0.8103348430439954
],
[
0,
0,
6.409976949999999
]
] |
[
3,
3,
13,
13,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.194589
| 5.3825
| 0.033642
| 15
| 15
|
[
"Al",
"Li",
"O",
"Si"
] |
mp-2083
|
mp-2083
|
Sn2Ir
|
# generated using pymatgen
data_Sn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55358524
_cell_length_b 4.55358524
_cell_length_c 4.55358524
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2Ir
_chemical_formula_sum 'Sn2 Ir1'
_cell_volume 66.76447118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.75000000 0.75000000 0.75000000 1
Sn Sn1 1 0.25000000 0.25000000 0.25000000 1
Ir Ir2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43974200
_cell_length_b 6.43974200
_cell_length_c 6.43974200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2Ir
_chemical_formula_sum 'Sn8 Ir4'
_cell_volume 267.05788520
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.75000000 0.25000000 0.25000000 1.0
Sn Sn1 1 0.75000000 0.25000000 0.75000000 1.0
Sn Sn2 1 0.75000000 0.75000000 0.75000000 1.0
Sn Sn3 1 0.75000000 0.75000000 0.25000000 1.0
Sn Sn4 1 0.25000000 0.25000000 0.75000000 1.0
Sn Sn5 1 0.25000000 0.25000000 0.25000000 1.0
Sn Sn6 1 0.25000000 0.75000000 0.25000000 1.0
Sn Sn7 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir8 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.3145068320459532,
0.9294966948557399,
2.27679262
],
[
3.94352049613786,
2.78849008456722,
6.83037786
],
[
0,
0,
0
]
] |
[
[
3.9435204961378605,
0,
2.2767926199999997
],
[
1.3145068320459528,
3.7179867794229597,
2.2767926199999997
],
[
0,
0,
4.55358524
]
] |
[
50,
50,
77
] |
[
1,
1,
1
] | -0.300414
| 0
| 0
| 225
| 225
|
[
"Sn",
"Ir"
] |
mp-1237725
|
mp-1237725
|
UTeP
|
# generated using pymatgen
data_UTeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.54883602
_cell_length_b 10.54883602
_cell_length_c 3.98215300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.27979784
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTeP
_chemical_formula_sum 'U2 Te2 P2'
_cell_volume 163.98948414
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.58937100 0.41062900 0.50000000 1
U U1 1 0.41062900 0.58937100 0.50000000 1
Te Te2 1 0.84226300 0.15773700 0.00000000 1
Te Te3 1 0.15773700 0.84226300 0.00000000 1
P P4 1 0.50000000 0.50000000 0.00000000 1
P P5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_UTeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97504600
_cell_length_b 20.71981599
_cell_length_c 3.98215300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTeP
_chemical_formula_sum 'U4 Te4 P4'
_cell_volume 327.97896805
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.91062900 0.50000000 1.0
U U1 1 0.00000000 0.58937100 0.50000000 1.0
U U2 1 0.00000000 0.41062900 0.50000000 1.0
U U3 1 0.50000000 0.08937100 0.50000000 1.0
Te Te4 1 0.50000000 0.65773700 0.00000000 1.0
Te Te5 1 0.00000000 0.84226300 0.00000000 1.0
Te Te6 1 0.00000000 0.15773700 0.00000000 1.0
Te Te7 1 0.50000000 0.34226300 0.00000000 1.0
P P8 1 0.50000000 0.00000000 0.00000000 1.0
P P9 1 0.00000000 0.00000000 0.50000000 1.0
P P10 1 0.00000000 0.50000000 0.00000000 1.0
P P11 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.300818064079074,
1.9910765,
1.444113732229729
],
[
1.6030354748277846,
1.9910765,
8.355777538780059
],
[
3.288071393240307,
2.483058510926959e-31,
6.590144074307776
],
[
0.6157821456665509,
5.19705498234104e-32,
3.20974719670201
],
[
1.951926769453429,
5.19705498234104e-32,
-0.3744723744951062
],
[
3.201895216888883e-16,
1.9910765,
1.2191827312912575e-16
]
] |
[
[
3.9038535389068585,
0,
-0.7489447489902126
],
[
6.403790433777766e-16,
3.982153,
2.438365462582515e-16
],
[
0,
0,
10.54883602
]
] |
[
92,
92,
52,
52,
15,
15
] |
[
1,
1,
1
] | -0.842645
| 0
| 0.043999
| 65
| 65
|
[
"P",
"Te",
"U"
] |
mp-13361
|
mp-13361
|
Cd2Cu(PO4)2
|
# generated using pymatgen
data_Cd2Cu(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87300500
_cell_length_b 5.71340484
_cell_length_c 6.86984898
_cell_angle_alpha 105.75911585
_cell_angle_beta 87.08333869
_cell_angle_gamma 110.17397860
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2Cu(PO4)2
_chemical_formula_sum 'Cd2 Cu1 P2 O8'
_cell_volume 172.59018702
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70308900 0.28175000 0.69377200 1
Cd Cd1 1 0.29691100 0.71825000 0.30622800 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
P P3 1 0.37128700 0.68360600 0.78577400 1
P P4 1 0.62871300 0.31639400 0.21422600 1
O O5 1 0.38592600 0.86478800 0.64964100 1
O O6 1 0.61407400 0.13521200 0.35035900 1
O O7 1 0.23132200 0.77993500 0.98884300 1
O O8 1 0.76867800 0.22006500 0.01115700 1
O O9 1 0.31520200 0.30900000 0.16025600 1
O O10 1 0.19825300 0.39928000 0.67676900 1
O O11 1 0.80174700 0.60072000 0.32323100 1
O O12 1 0.68479800 0.69100000 0.83974400 1
|
# generated using pymatgen
data_Cd2Cu(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87300500
_cell_length_b 5.71340484
_cell_length_c 6.86984898
_cell_angle_alpha 105.75911585
_cell_angle_beta 87.08333869
_cell_angle_gamma 110.17397860
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2Cu(PO4)2
_chemical_formula_sum 'Cd2 Cu1 P2 O8'
_cell_volume 172.59018713
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70308900 0.28175000 0.69377200 1.0
Cd Cd1 1 0.29691100 0.71825000 0.30622800 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
P P3 1 0.37128700 0.68360600 0.78577400 1.0
P P4 1 0.62871300 0.31639400 0.21422600 1.0
O O5 1 0.38592600 0.86478800 0.64964100 1.0
O O6 1 0.61407400 0.13521200 0.35035900 1.0
O O7 1 0.23132200 0.77993500 0.98884300 1.0
O O8 1 0.76867800 0.22006500 0.01115700 1.0
O O9 1 0.31520200 0.30900000 0.16025600 1.0
O O10 1 0.19825300 0.39928000 0.67676900 1.0
O O11 1 0.80174700 0.60072000 0.32323100 1.0
O O12 1 0.68479800 0.69100000 0.83974400 1.0
|
[
[
1.9785778840228814,
1.4544504349123106,
2.614558890810186
],
[
4.782004045639288,
3.7077516410852427,
6.054969001684512
],
[
0,
0,
0
],
[
4.354427017945907,
3.5289123123643833,
2.688360583625903
],
[
2.4061549117162624,
1.6332897636331698,
5.981167308868796
],
[
4.626322176587812,
4.464210408897772,
3.901088389161343
],
[
2.1342597530743577,
0.6979916670997811,
4.768439503333355
],
[
5.218030109580126,
4.026182076143152,
1.4774882497272248
],
[
1.5425518200820427,
1.1360199998544016,
7.192039642767473
],
[
3.9179131330081565,
1.5951204414832438,
6.418196189644186
],
[
4.658048292512823,
2.061164044904303,
3.0389176040561137
],
[
2.1025336371493464,
3.10103803109325,
5.630610288438586
],
[
2.842668796654012,
3.5670816345143086,
2.2513317028505124
]
] |
[
[
4.866692522957936,
0,
0.2479548688981941
],
[
1.8938894067042324,
5.162202075997553,
1.5517240435965036
],
[
0,
0,
6.86984898
]
] |
[
48,
48,
29,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.146834
| 0.6588
| 0
| 2
| 2
|
[
"Cd",
"Cu",
"O",
"P"
] |
mp-331
|
mp-331
|
ScAl
|
# generated using pymatgen
data_ScAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37778400
_cell_length_b 3.37778400
_cell_length_c 3.37778400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAl
_chemical_formula_sum 'Sc1 Al1'
_cell_volume 38.53857237
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_ScAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37778400
_cell_length_b 3.37778400
_cell_length_c 3.37778400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAl
_chemical_formula_sum 'Sc1 Al1'
_cell_volume 38.53857237
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1.0
Al Al1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.688892,
1.688892,
1.6888920000000003
],
[
0,
0,
0
]
] |
[
[
3.377784,
0,
2.0682961819055717e-16
],
[
-2.0682961819055717e-16,
3.377784,
2.0682961819055717e-16
],
[
0,
0,
3.377784
]
] |
[
21,
13
] |
[
1,
1,
1
] | -0.446749
| 0
| 0
| 221
| 221
|
[
"Sc",
"Al"
] |
mp-13025
|
mp-13025
|
YbZnPd
|
# generated using pymatgen
data_YbZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37309300
_cell_length_b 6.98836400
_cell_length_c 7.77784100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZnPd
_chemical_formula_sum 'Yb4 Zn4 Pd4'
_cell_volume 237.69677637
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.51635000 0.19272900 1
Yb Yb1 1 0.75000000 0.48365000 0.80727100 1
Yb Yb2 1 0.25000000 0.01635000 0.30727100 1
Yb Yb3 1 0.75000000 0.98365000 0.69272900 1
Zn Zn4 1 0.25000000 0.66194500 0.57380600 1
Zn Zn5 1 0.75000000 0.33805500 0.42619400 1
Zn Zn6 1 0.25000000 0.16194500 0.92619400 1
Zn Zn7 1 0.75000000 0.83805500 0.07380600 1
Pd Pd8 1 0.75000000 0.71823200 0.39260500 1
Pd Pd9 1 0.25000000 0.28176800 0.60739500 1
Pd Pd10 1 0.75000000 0.21823200 0.10739500 1
Pd Pd11 1 0.25000000 0.78176800 0.89260500 1
|
# generated using pymatgen
data_YbZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37309300
_cell_length_b 6.98836400
_cell_length_c 7.77784100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZnPd
_chemical_formula_sum 'Yb4 Zn4 Pd4'
_cell_volume 237.69677637
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.51635000 0.80727100 1.0
Yb Yb1 1 0.75000000 0.48365000 0.19272900 1.0
Yb Yb2 1 0.25000000 0.01635000 0.69272900 1.0
Yb Yb3 1 0.75000000 0.98365000 0.30727100 1.0
Zn Zn4 1 0.25000000 0.66194500 0.42619400 1.0
Zn Zn5 1 0.75000000 0.33805500 0.57380600 1.0
Zn Zn6 1 0.25000000 0.16194500 0.07380600 1.0
Zn Zn7 1 0.75000000 0.83805500 0.92619400 1.0
Pd Pd8 1 0.75000000 0.71823200 0.60739500 1.0
Pd Pd9 1 0.25000000 0.28176800 0.39260500 1.0
Pd Pd10 1 0.75000000 0.21823200 0.89260500 1.0
Pd Pd11 1 0.25000000 0.78176800 0.10739500 1.0
|
[
[
1.0932732499999998,
3.6084417513999996,
1.4990155180890004
],
[
3.2798197499999997,
3.3799222486000002,
6.278825481910999
],
[
1.09327325,
0.1142597514,
2.389904981911
],
[
3.2798197499999993,
6.8741042486,
5.387936018089
],
[
1.0932732499999998,
4.62591260798,
4.462971832846001
],
[
3.2798197499999997,
2.36245139202,
3.3148691671540003
],
[
1.09327325,
1.13173060798,
7.203789667153999
],
[
3.2798197499999993,
5.85663339202,
0.5740513328460005
],
[
3.2798197499999993,
5.019266652448,
3.053619265805
],
[
1.0932732499999998,
1.9690973475520002,
4.724221734195
],
[
3.2798197499999997,
1.525084652448,
0.8353012341950002
],
[
1.0932732499999995,
5.463279347552,
6.942539765805
]
] |
[
[
4.373093,
0,
2.677747172411848e-16
],
[
-4.2791388019382966e-16,
6.988364,
4.2791388019382966e-16
],
[
0,
0,
7.777841
]
] |
[
70,
70,
70,
70,
30,
30,
30,
30,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.740576
| 0
| 0
| 62
| 62
|
[
"Pd",
"Yb",
"Zn"
] |
mp-1103331
|
mp-1103331
|
LuCoGe
|
# generated using pymatgen
data_LuCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18098900
_cell_length_b 6.73141500
_cell_length_c 7.17669600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCoGe
_chemical_formula_sum 'Lu4 Co4 Ge4'
_cell_volume 201.98073177
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.48999900 0.70291600 1
Lu Lu1 1 0.75000000 0.98999900 0.79708400 1
Lu Lu2 1 0.25000000 0.51000100 0.29708400 1
Lu Lu3 1 0.25000000 0.01000100 0.20291600 1
Co Co4 1 0.75000000 0.68773100 0.08338700 1
Co Co5 1 0.75000000 0.18773100 0.41661300 1
Co Co6 1 0.25000000 0.31226900 0.91661300 1
Co Co7 1 0.25000000 0.81226900 0.58338700 1
Ge Ge8 1 0.75000000 0.30347800 0.08863700 1
Ge Ge9 1 0.75000000 0.80347800 0.41136300 1
Ge Ge10 1 0.25000000 0.69652200 0.91136300 1
Ge Ge11 1 0.25000000 0.19652200 0.58863700 1
|
# generated using pymatgen
data_LuCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18098900
_cell_length_b 6.73141500
_cell_length_c 7.17669600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCoGe
_chemical_formula_sum 'Lu4 Co4 Ge4'
_cell_volume 201.98073177
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.48999900 0.29708400 1.0
Lu Lu1 1 0.75000000 0.98999900 0.20291600 1.0
Lu Lu2 1 0.25000000 0.51000100 0.70291600 1.0
Lu Lu3 1 0.25000000 0.01000100 0.79708400 1.0
Co Co4 1 0.75000000 0.68773100 0.91661300 1.0
Co Co5 1 0.75000000 0.18773100 0.58338700 1.0
Co Co6 1 0.25000000 0.31226900 0.08338700 1.0
Co Co7 1 0.25000000 0.81226900 0.41661300 1.0
Ge Ge8 1 0.75000000 0.30347800 0.91136300 1.0
Ge Ge9 1 0.75000000 0.80347800 0.58863700 1.0
Ge Ge10 1 0.25000000 0.69652200 0.08863700 1.0
Ge Ge11 1 0.25000000 0.19652200 0.41136300 1.0
|
[
[
3.13574175,
3.2983866185850004,
5.044614445536
],
[
3.1357417499999998,
6.664094118585,
5.720429554464
],
[
1.0452472499999999,
3.433028381415,
2.1320815544640004
],
[
1.04524725,
0.06732088141499999,
1.4562664455360002
],
[
3.1357417499999998,
4.629402769365,
0.5984431493520005
],
[
3.13574175,
1.263695269365,
2.989904850648
],
[
1.0452472499999999,
2.102012230635,
6.578252850648
],
[
1.0452472499999996,
5.467719730635,
4.1867911493520005
],
[
3.13574175,
2.04283636137,
0.6361208033520003
],
[
3.1357417499999998,
5.40854386137,
2.9522271966480003
],
[
1.0452472499999999,
4.68857863863,
6.540575196648001
],
[
1.04524725,
1.32287113863,
4.224468803352
]
] |
[
[
4.180989,
0,
2.560117398060147e-16
],
[
-4.1218029167412404e-16,
6.731415,
4.1218029167412404e-16
],
[
0,
0,
7.176696
]
] |
[
71,
71,
71,
71,
27,
27,
27,
27,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.675666
| 0
| 0
| 62
| 62
|
[
"Co",
"Ge",
"Lu"
] |
mp-1185619
|
mp-1185619
|
MgZn2Rh
|
# generated using pymatgen
data_MgZn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39188972
_cell_length_b 4.39188972
_cell_length_c 4.39188972
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn2Rh
_chemical_formula_sum 'Mg1 Zn2 Rh1'
_cell_volume 59.90171827
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_MgZn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21107001
_cell_length_b 6.21107001
_cell_length_c 6.21107001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn2Rh
_chemical_formula_sum 'Mg4 Zn8 Rh4'
_cell_volume 239.60687384
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn5 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn6 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn7 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn10 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn11 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.5356587120931504,
1.7929814700958144,
4.391889720000001
],
[
3.8034880681397256,
2.689472205143721,
6.587834580000001
],
[
1.267829356046575,
0.8964907350479066,
2.195944859999999
],
[
0,
0,
0
]
] |
[
[
3.803488068139725,
0,
2.1959448600000004
],
[
1.2678293560465752,
3.585962940191628,
2.1959448600000004
],
[
0,
0,
4.39188972
]
] |
[
12,
30,
30,
45
] |
[
1,
1,
1
] | -0.339554
| 0
| 0.003154
| 225
| 225
|
[
"Mg",
"Rh",
"Zn"
] |
mp-1078514
|
mp-1078514
|
ZrNiP2
|
# generated using pymatgen
data_ZrNiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60761700
_cell_length_b 3.60761700
_cell_length_c 8.96856100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNiP2
_chemical_formula_sum 'Zr2 Ni2 P4'
_cell_volume 116.72492831
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.50000000 0.77036500 1
Zr Zr1 1 0.50000000 0.00000000 0.22963500 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1
P P4 1 0.50000000 0.50000000 0.00000000 1
P P5 1 0.00000000 0.00000000 0.00000000 1
P P6 1 0.00000000 0.50000000 0.34493300 1
P P7 1 0.50000000 0.00000000 0.65506700 1
|
# generated using pymatgen
data_ZrNiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60761700
_cell_length_b 3.60761700
_cell_length_c 8.96856100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNiP2
_chemical_formula_sum 'Zr2 Ni2 P4'
_cell_volume 116.72492831
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.50000000 0.77036500 1.0
Zr Zr1 1 0.50000000 0.00000000 0.22963500 1.0
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1.0
P P4 1 0.50000000 0.50000000 0.00000000 1.0
P P5 1 0.00000000 0.00000000 0.00000000 1.0
P P6 1 0.00000000 0.50000000 0.34493300 1.0
P P7 1 0.50000000 0.00000000 0.65506700 1.0
|
[
[
-1.1045141528998941e-16,
1.8038085,
6.909065494765
],
[
1.8038085,
0,
2.059495505235
],
[
1.8038085,
1.8038085,
4.4842805
],
[
0,
0,
4.4842805
],
[
1.8038085,
1.8038085,
2.2090283057997883e-16
],
[
0,
0,
0
],
[
-1.1045141528998941e-16,
1.8038085,
3.093552651413
],
[
1.8038085,
0,
5.8750083485869995
]
] |
[
[
3.607617,
0,
2.2090283057997883e-16
],
[
-2.2090283057997883e-16,
3.607617,
2.2090283057997883e-16
],
[
0,
0,
8.968561
]
] |
[
40,
40,
28,
28,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.942313
| 0
| 0.005288
| 129
| 129
|
[
"Ni",
"P",
"Zr"
] |
mp-753279
|
mp-753279
|
LiAg5F12
|
# generated using pymatgen
data_LiAg5F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96815440
_cell_length_b 4.96815440
_cell_length_c 10.58080900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.36337786
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAg5F12
_chemical_formula_sum 'Li1 Ag5 F12'
_cell_volume 261.15618054
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 1 0.00000000 0.00000000 0.32530800 1
Ag Ag2 1 0.00000000 0.00000000 0.67469200 1
Ag Ag3 1 0.50000000 0.50000000 0.15744600 1
Ag Ag4 1 0.50000000 0.50000000 0.50000000 1
Ag Ag5 1 0.50000000 0.50000000 0.84255400 1
F F6 1 0.19470600 0.19470600 0.50000000 1
F F7 1 0.20510500 0.20510500 0.16563400 1
F F8 1 0.20510500 0.20510500 0.83436600 1
F F9 1 0.71123200 0.28876800 0.00000000 1
F F10 1 0.69707900 0.30292100 0.33258900 1
F F11 1 0.69707900 0.30292100 0.66741100 1
F F12 1 0.30292100 0.69707900 0.33258900 1
F F13 1 0.30292100 0.69707900 0.66741100 1
F F14 1 0.28876800 0.71123200 0.00000000 1
F F15 1 0.79489500 0.79489500 0.16563400 1
F F16 1 0.79489500 0.79489500 0.83436600 1
F F17 1 0.80529400 0.80529400 0.50000000 1
|
# generated using pymatgen
data_LiAg5F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00371601
_cell_length_b 7.04827601
_cell_length_c 10.58080900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAg5F12
_chemical_formula_sum 'Li2 Ag10 F24'
_cell_volume 522.31236208
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.32530800 1.0
Ag Ag3 1 0.00000000 0.00000000 0.67469200 1.0
Ag Ag4 1 0.50000000 0.00000000 0.15744600 1.0
Ag Ag5 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.50000000 0.00000000 0.84255400 1.0
Ag Ag7 1 0.50000000 0.50000000 0.32530800 1.0
Ag Ag8 1 0.50000000 0.50000000 0.67469200 1.0
Ag Ag9 1 0.00000000 0.50000000 0.15744600 1.0
Ag Ag10 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.00000000 0.50000000 0.84255400 1.0
F F12 1 0.19470600 0.00000000 0.50000000 1.0
F F13 1 0.20510500 0.00000000 0.16563400 1.0
F F14 1 0.20510500 0.00000000 0.83436600 1.0
F F15 1 0.50000000 0.78876800 0.00000000 1.0
F F16 1 0.50000000 0.80292100 0.33258900 1.0
F F17 1 0.50000000 0.80292100 0.66741100 1.0
F F18 1 0.50000000 0.19707900 0.33258900 1.0
F F19 1 0.50000000 0.19707900 0.66741100 1.0
F F20 1 0.50000000 0.21123200 0.00000000 1.0
F F21 1 0.79489500 0.00000000 0.16563400 1.0
F F22 1 0.79489500 0.00000000 0.83436600 1.0
F F23 1 0.80529400 0.00000000 0.50000000 1.0
F F24 1 0.69470600 0.50000000 0.50000000 1.0
F F25 1 0.70510500 0.50000000 0.16563400 1.0
F F26 1 0.70510500 0.50000000 0.83436600 1.0
F F27 1 0.00000000 0.28876800 0.00000000 1.0
F F28 1 0.00000000 0.30292100 0.33258900 1.0
F F29 1 0.00000000 0.30292100 0.66741100 1.0
F F30 1 0.00000000 0.69707900 0.33258900 1.0
F F31 1 0.00000000 0.69707900 0.66741100 1.0
F F32 1 0.00000000 0.71123200 0.00000000 1.0
F F33 1 0.29489500 0.50000000 0.16563400 1.0
F F34 1 0.29489500 0.50000000 0.83436600 1.0
F F35 1 0.30529400 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.442021814172
],
[
0,
0,
7.138787185828
],
[
2.49983145997272,
2.484027241970698,
1.6659060538140005
],
[
2.49983145997272,
2.484027241970698,
5.2904045
],
[
2.49983145997272,
2.484027241970698,
8.914902946186
],
[
4.006959827278096,
0.9673100163502935,
5.2904045
],
[
3.955623646771409,
1.0189728149288002,
1.7525417179060003
],
[
3.955623646771409,
1.0189728149288002,
8.828267282094002
],
[
3.5559202578786344,
3.5334393267226067,
10.580809
],
[
3.485160028572647,
3.463126451611384,
3.519060684501001
],
[
3.485160028572647,
3.463126451611384,
7.061748315498999
],
[
1.5145028913727923,
1.5049280323300116,
3.5190606845010004
],
[
1.5145028913727923,
1.5049280323300116,
7.061748315498999
],
[
1.4437426620668048,
1.434615157218789,
10.580809
],
[
1.0440392731740302,
3.949081669012596,
1.7525417179060003
],
[
1.0440392731740302,
3.949081669012596,
8.828267282094002
],
[
0.9927030926673439,
4.000744467591102,
5.2904045
]
] |
[
[
4.9681543999999995,
0,
3.0421171918149193e-16
],
[
0.03150851994543997,
4.968054483941396,
3.04211719181492e-16
],
[
0,
0,
10.580809
]
] |
[
3,
47,
47,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.586015
| 0
| 0.036163
| 65
| 65
|
[
"Ag",
"F",
"Li"
] |
mp-755813
|
mp-755813
|
Sc6N2O5
|
# generated using pymatgen
data_Sc6N2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47239985
_cell_length_b 5.47239985
_cell_length_c 7.02730306
_cell_angle_alpha 82.23424779
_cell_angle_beta 82.23424779
_cell_angle_gamma 47.66472506
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc6N2O5
_chemical_formula_sum 'Sc6 N2 O5'
_cell_volume 153.85982136
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56472100 0.56472100 0.28389100 1
Sc Sc1 1 0.29185100 0.29185100 0.13851500 1
Sc Sc2 1 0.14586100 0.14586100 0.57713700 1
Sc Sc3 1 0.85413900 0.85413900 0.42286300 1
Sc Sc4 1 0.70814900 0.70814900 0.86148500 1
Sc Sc5 1 0.43527900 0.43527900 0.71610900 1
N N6 1 0.35760200 0.35760200 0.42548300 1
N N7 1 0.64239800 0.64239800 0.57451700 1
O O8 1 0.07768700 0.07768700 0.29645400 1
O O9 1 0.50000000 0.50000000 0.00000000 1
O O10 1 0.77301800 0.77301800 0.14543500 1
O O11 1 0.22698200 0.22698200 0.85456500 1
O O12 1 0.92231300 0.92231300 0.70354600 1
|
# generated using pymatgen
data_Sc6N2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.01155399
_cell_length_b 4.42237800
_cell_length_c 7.02730306
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.49476908
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc6N2O5
_chemical_formula_sum 'Sc12 N4 O10'
_cell_volume 307.71964242
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56472100 0.00000000 0.71610900 1.0
Sc Sc1 1 0.79185100 0.50000000 0.86148500 1.0
Sc Sc2 1 0.64586100 0.50000000 0.42286300 1.0
Sc Sc3 1 0.85413900 0.00000000 0.57713700 1.0
Sc Sc4 1 0.70814900 0.00000000 0.13851500 1.0
Sc Sc5 1 0.93527900 0.50000000 0.28389100 1.0
Sc Sc6 1 0.06472100 0.50000000 0.71610900 1.0
Sc Sc7 1 0.29185100 0.00000000 0.86148500 1.0
Sc Sc8 1 0.14586100 0.00000000 0.42286300 1.0
Sc Sc9 1 0.35413900 0.50000000 0.57713700 1.0
Sc Sc10 1 0.20814900 0.50000000 0.13851500 1.0
Sc Sc11 1 0.43527900 0.00000000 0.28389100 1.0
N N12 1 0.85760200 0.50000000 0.57451700 1.0
N N13 1 0.64239800 0.00000000 0.42548300 1.0
N N14 1 0.35760200 0.00000000 0.57451700 1.0
N N15 1 0.14239800 0.50000000 0.42548300 1.0
O O16 1 0.57768700 0.50000000 0.70354600 1.0
O O17 1 0.00000000 0.50000000 0.00000000 1.0
O O18 1 0.77301800 0.00000000 0.85456500 1.0
O O19 1 0.72698200 0.50000000 0.14543500 1.0
O O20 1 0.92231300 0.00000000 0.29645400 1.0
O O21 1 0.07768700 0.00000000 0.70354600 1.0
O O22 1 0.50000000 0.00000000 0.00000000 1.0
O O23 1 0.27301800 0.50000000 0.85456500 1.0
O O24 1 0.22698200 0.00000000 0.14543500 1.0
O O25 1 0.42231300 0.50000000 0.29645400 1.0
|
[
[
-1.2004735927373908e-15,
4.310011116959565,
1.3512548888980027
],
[
2.211188998351139,
2.0610332774703504,
0.6655557619326952
],
[
2.211188998351139,
3.5065854933248417,
3.5319811785863977
],
[
-1.2232119144711304e-15,
1.4442748938745928,
2.7558729255617735
],
[
-9.043428383444593e-16,
2.8898271097290835,
5.622298342215476
],
[
2.211188998351139,
0.640849270239869,
4.936599215250169
],
[
2.21118899835114,
1.4099852348328508,
2.7794058830472026
],
[
-6.743679779569601e-16,
3.540875152366584,
3.508448221100968
],
[
2.211188998351139,
4.1816254053987105,
1.458714287563932
],
[
2.211188998351139,
0,
2.672587501504024e-16
],
[
-1.437613737949109e-15,
2.2475123848146046,
0.6863326147367804
],
[
2.2111889983511395,
2.703348002384831,
5.601521489411391
],
[
-1.12641173162891e-15,
0.7692349818007257,
4.829139816584239
]
] |
[
[
4.42237799670228,
0,
2.7079255291405656e-16
],
[
-2.211188998351141,
4.950860387199436,
-0.7394489558518305
],
[
0,
0,
7.02730306
]
] |
[
21,
21,
21,
21,
21,
21,
7,
7,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.192146
| 0
| 0
| 12
| 12
|
[
"N",
"O",
"Sc"
] |
mp-29484
|
mp-29484
|
K4HgAs2
|
# generated using pymatgen
data_K4HgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00616639
_cell_length_b 10.00616639
_cell_length_c 10.00616738
_cell_angle_alpha 33.76527149
_cell_angle_beta 33.76527149
_cell_angle_gamma 33.76527332
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4HgAs2
_chemical_formula_sum 'K4 Hg1 As2'
_cell_volume 275.75247195
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20785500 0.20785500 0.20785500 1
K K1 1 0.79214500 0.79214500 0.79214500 1
K K2 1 0.38888800 0.38888800 0.38888800 1
K K3 1 0.61111200 0.61111200 0.61111200 1
Hg Hg4 1 0.00000000 0.00000000 0.00000000 1
As As5 1 0.91063100 0.91063100 0.91063100 1
As As6 1 0.08936900 0.08936900 0.08936900 1
|
# generated using pymatgen
data_K4HgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81182599
_cell_length_b 5.81182599
_cell_length_c 28.28035339
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4HgAs2
_chemical_formula_sum 'K12 Hg3 As6'
_cell_volume 827.25741572
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.20785500 1.0
K K1 1 0.66666667 0.33333333 0.12547833 1.0
K K2 1 0.33333333 0.66666667 0.05555467 1.0
K K3 1 0.33333333 0.66666667 0.27777867 1.0
K K4 1 0.66666667 0.33333333 0.54118833 1.0
K K5 1 0.33333333 0.66666667 0.45881167 1.0
K K6 1 0.00000000 0.00000000 0.38888800 1.0
K K7 1 0.00000000 0.00000000 0.61111200 1.0
K K8 1 0.33333333 0.66666667 0.87452167 1.0
K K9 1 0.00000000 0.00000000 0.79214500 1.0
K K10 1 0.66666667 0.33333333 0.72222133 1.0
K K11 1 0.66666667 0.33333333 0.94444533 1.0
Hg Hg12 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg13 1 0.66666667 0.33333333 0.33333333 1.0
Hg Hg14 1 0.33333333 0.66666667 0.66666667 1.0
As As15 1 0.66666667 0.33333333 0.24396433 1.0
As As16 1 0.00000000 0.00000000 0.08936900 1.0
As As17 1 0.33333333 0.66666667 0.57729767 1.0
As As18 1 0.66666667 0.33333333 0.42270233 1.0
As As19 1 0.00000000 0.00000000 0.91063100 1.0
As As20 1 0.33333333 0.66666667 0.75603567 1.0
|
[
[
1.6806941412124552,
1.0299881935784123,
4.468317807502154
],
[
6.4052029563433175,
3.925332552029884,
8.91350178106562
],
[
3.1445083504742697,
1.9270647741181193,
9.651250135865185
],
[
4.941388747081503,
3.0282559714901764,
3.73056945270259
],
[
0,
0,
0
],
[
7.363268559844311,
4.512468685894027,
5.75669706408994
],
[
0.722628537711462,
0.44285205971426794,
7.625122524477833
]
] |
[
[
5.561345542679687,
0,
1.6878261042838862
],
[
2.5245515548760857,
4.955320745608296,
1.6878261042838862
],
[
0,
0,
10.00616738
]
] |
[
19,
19,
19,
19,
80,
33,
33
] |
[
1,
1,
1
] | -0.438874
| 0.8264
| 0
| 166
| 166
|
[
"K",
"Hg",
"As"
] |
mp-1077512
|
mp-1077512
|
LaGeIr
|
# generated using pymatgen
data_LaGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87528658
_cell_length_b 7.87528658
_cell_length_c 7.87528658
_cell_angle_alpha 148.03926643
_cell_angle_beta 148.03926643
_cell_angle_gamma 45.82740403
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGeIr
_chemical_formula_sum 'La2 Ge2 Ir2'
_cell_volume 136.39541037
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74868900 0.24868900 0.50000000 1
La La1 1 0.99868900 0.99868900 0.00000000 1
Ge Ge2 1 0.16518200 0.66518200 0.50000000 1
Ge Ge3 1 0.41518200 0.41518200 0.00000000 1
Ir Ir4 1 0.33412900 0.83412900 0.50000000 1
Ir Ir5 1 0.58412900 0.58412900 0.00000000 1
|
# generated using pymatgen
data_LaGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33625800
_cell_length_b 4.33625800
_cell_length_c 14.50773201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGeIr
_chemical_formula_sum 'La4 Ge4 Ir4'
_cell_volume 272.79082113
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24868900 1.0
La La1 1 0.50000000 0.00000000 0.49868900 1.0
La La2 1 0.00000000 0.00000000 0.74868900 1.0
La La3 1 0.00000000 0.50000000 0.99868900 1.0
Ge Ge4 1 0.00000000 0.00000000 0.16518200 1.0
Ge Ge5 1 0.00000000 0.50000000 0.41518200 1.0
Ge Ge6 1 0.50000000 0.50000000 0.66518200 1.0
Ge Ge7 1 0.50000000 0.00000000 0.91518200 1.0
Ir Ir8 1 0.00000000 0.00000000 0.33412900 1.0
Ir Ir9 1 0.50000000 0.00000000 0.08412900 1.0
Ir Ir10 1 0.50000000 0.50000000 0.83412900 1.0
Ir Ir11 1 0.00000000 0.50000000 0.58412900 1.0
|
[
[
3.0360301341754625,
1.033214685599904,
2.72631814948132
],
[
3.8217953077294204,
4.149198963955311,
5.470155139987145
],
[
0.46118261140398464,
2.7635955389933415,
1.6104174016189243
],
[
1.5888235671502502,
1.7249341128748727,
5.548060691754594
],
[
1.107711062057754,
3.4655104668270904,
3.868049499566001
],
[
2.2353520178040194,
2.4268490407086207,
-0.06959379029833077
]
] |
[
[
4.168688040792754,
0,
-1.1938062990871705
],
[
-0.34187578219230824,
4.154645704473876,
-1.1938062996298442
],
[
0,
0,
7.875286580000001
]
] |
[
57,
57,
32,
32,
77,
77
] |
[
1,
1,
1
] | -0.849352
| 0
| 0
| 109
| 109
|
[
"Ge",
"Ir",
"La"
] |
mp-1077341
|
mp-1077341
|
YbCu4Ni
|
# generated using pymatgen
data_YbCu4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87517740
_cell_length_b 4.87517740
_cell_length_c 4.87517740
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCu4Ni
_chemical_formula_sum 'Yb1 Cu4 Ni1'
_cell_volume 81.93251259
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.62430500 0.62430500 0.12708400 1
Cu Cu2 1 0.62430500 0.12708400 0.62430500 1
Cu Cu3 1 0.12708400 0.62430500 0.62430500 1
Cu Cu4 1 0.62430500 0.62430500 0.62430500 1
Ni Ni5 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_YbCu4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89454200
_cell_length_b 6.89454200
_cell_length_c 6.89454200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCu4Ni
_chemical_formula_sum 'Yb4 Cu16 Ni4'
_cell_volume 327.73005007
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.62430533 0.12430533 0.87569467 1.0
Cu Cu5 1 0.87569467 0.87569467 0.37569467 1.0
Cu Cu6 1 0.87569467 0.12430533 0.62430533 1.0
Cu Cu7 1 0.62430533 0.87569467 0.12430533 1.0
Cu Cu8 1 0.62430533 0.62430533 0.37569467 1.0
Cu Cu9 1 0.87569467 0.37569467 0.87569467 1.0
Cu Cu10 1 0.87569467 0.62430533 0.12430533 1.0
Cu Cu11 1 0.62430533 0.37569467 0.62430533 1.0
Cu Cu12 1 0.12430533 0.12430533 0.37569467 1.0
Cu Cu13 1 0.37569467 0.87569467 0.87569467 1.0
Cu Cu14 1 0.37569467 0.12430533 0.12430533 1.0
Cu Cu15 1 0.12430533 0.87569467 0.62430533 1.0
Cu Cu16 1 0.12430533 0.62430533 0.87569467 1.0
Cu Cu17 1 0.37569467 0.37569467 0.37569467 1.0
Cu Cu18 1 0.37569467 0.62430533 0.62430533 1.0
Cu Cu19 1 0.12430533 0.37569467 0.12430533 1.0
Ni Ni20 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni21 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni22 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni23 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.8146821695521957,
3.4746994698275784,
4.8751774
],
[
2.1149219282784983,
1.4954786225901147,
3.6631571089973005
],
[
2.1149219282784983,
1.495478622590115,
6.0871976910027
],
[
4.2142026520995906,
1.4954786225901155,
4.875177400000002
],
[
4.22202747635577,
2.985424258887091,
7.3127661
]
] |
[
[
4.22202747635577,
0,
2.4375887000000005
],
[
1.4073424921185897,
3.98056567851612,
2.4375887
],
[
0,
0,
4.875177399999999
]
] |
[
70,
29,
29,
29,
29,
28
] |
[
1,
1,
1
] | -0.163208
| 0
| 0.073662
| 216
| 216
|
[
"Cu",
"Ni",
"Yb"
] |
mp-1209836
|
mp-1209836
|
NdZnGe
|
# generated using pymatgen
data_NdZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28751036
_cell_length_b 4.28751036
_cell_length_c 16.66188000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000563
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZnGe
_chemical_formula_sum 'Nd4 Zn4 Ge4'
_cell_volume 265.25585277
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1
Nd Nd1 1 0.00000000 0.00000000 0.75000000 1
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1
Nd Nd3 1 0.00000000 0.00000000 0.50000000 1
Zn Zn4 1 0.33333300 0.66666700 0.13822700 1
Zn Zn5 1 0.66666700 0.33333300 0.86177300 1
Zn Zn6 1 0.66666700 0.33333300 0.63822700 1
Zn Zn7 1 0.33333300 0.66666700 0.36177300 1
Ge Ge8 1 0.33333300 0.66666700 0.61766900 1
Ge Ge9 1 0.66666700 0.33333300 0.38233100 1
Ge Ge10 1 0.66666700 0.33333300 0.11766900 1
Ge Ge11 1 0.33333300 0.66666700 0.88233100 1
|
# generated using pymatgen
data_NdZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28751036
_cell_length_b 4.28751036
_cell_length_c 16.66188000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZnGe
_chemical_formula_sum 'Nd4 Zn4 Ge4'
_cell_volume 265.25586724
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.75000000 1.0
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd3 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn4 1 0.33333333 0.66666667 0.13822700 1.0
Zn Zn5 1 0.66666667 0.33333333 0.86177300 1.0
Zn Zn6 1 0.66666667 0.33333333 0.63822700 1.0
Zn Zn7 1 0.33333333 0.66666667 0.36177300 1.0
Ge Ge8 1 0.33333333 0.66666667 0.61766900 1.0
Ge Ge9 1 0.66666667 0.33333333 0.38233100 1.0
Ge Ge10 1 0.66666667 0.33333333 0.11766900 1.0
Ge Ge11 1 0.33333333 0.66666667 0.88233100 1.0
|
[
[
0,
0,
12.496410000000001
],
[
0,
0,
4.16547
],
[
0,
0,
0
],
[
0,
0,
8.33094
],
[
2.1437549975719614,
1.2376976653579452,
14.358758313240001
],
[
-9.887933060433565e-16,
2.4753953307158905,
2.3031216867600004
],
[
-9.887933060433565e-16,
2.4753953307158905,
6.027818313240001
],
[
2.1437549975719614,
1.2376976653579452,
10.63406168676
],
[
2.1437549975719614,
1.2376976653579452,
6.37035324228
],
[
-9.887933060433565e-16,
2.4753953307158905,
10.291526757720002
],
[
-9.887933060433565e-16,
2.4753953307158905,
14.70129324228
],
[
2.1437549975719614,
1.2376976653579452,
1.9605867577200013
]
] |
[
[
4.287509995143923,
0,
1.2145527325771197e-15
],
[
-2.143754997571962,
3.7130929960738346,
2.625342919342558e-16
],
[
0,
0,
16.66188
]
] |
[
60,
60,
60,
60,
30,
30,
30,
30,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.692598
| 0
| 0
| 194
| 194
|
[
"Ge",
"Nd",
"Zn"
] |
mp-7462
|
mp-7462
|
Hg2SeO4
|
# generated using pymatgen
data_Hg2SeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84605000
_cell_length_b 6.42865400
_cell_length_c 8.86581369
_cell_angle_alpha 87.74187165
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg2SeO4
_chemical_formula_sum 'Hg4 Se2 O8'
_cell_volume 275.98734195
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.07233000 0.19026700 0.52178800 1
Hg Hg1 1 0.07233000 0.80973300 0.97821200 1
Hg Hg2 1 0.92767000 0.80973300 0.47821200 1
Hg Hg3 1 0.92767000 0.19026700 0.02178800 1
Se Se4 1 0.44299200 0.50000000 0.75000000 1
Se Se5 1 0.55700800 0.50000000 0.25000000 1
O O6 1 0.77126800 0.50537000 0.40437000 1
O O7 1 0.77126800 0.49463000 0.09563000 1
O O8 1 0.22873200 0.49463000 0.59563000 1
O O9 1 0.22873200 0.50537000 0.90437000 1
O O10 1 0.37944400 0.72002400 0.23614500 1
O O11 1 0.37944400 0.27997600 0.26385500 1
O O12 1 0.62055600 0.72002400 0.73614500 1
O O13 1 0.62055600 0.27997600 0.76385500 1
|
# generated using pymatgen
data_Hg2SeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42865400
_cell_length_b 4.84605000
_cell_length_c 8.86581369
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.25812835
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg2SeO4
_chemical_formula_sum 'Hg4 Se2 O8'
_cell_volume 275.98734196
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.19026700 0.92767000 0.97821200 1.0
Hg Hg1 1 0.80973300 0.92767000 0.52178800 1.0
Hg Hg2 1 0.80973300 0.07233000 0.02178800 1.0
Hg Hg3 1 0.19026700 0.07233000 0.47821200 1.0
Se Se4 1 0.50000000 0.55700800 0.75000000 1.0
Se Se5 1 0.50000000 0.44299200 0.25000000 1.0
O O6 1 0.50537000 0.22873200 0.09563000 1.0
O O7 1 0.49463000 0.22873200 0.40437000 1.0
O O8 1 0.49463000 0.77126800 0.90437000 1.0
O O9 1 0.50537000 0.77126800 0.59563000 1.0
O O10 1 0.72002400 0.62055600 0.26385500 1.0
O O11 1 0.27997600 0.62055600 0.23614500 1.0
O O12 1 0.72002400 0.37944400 0.76385500 1.0
O O13 1 0.27997600 0.37944400 0.73614500 1.0
|
[
[
4.4955352035,
5.201450997580655,
4.420970572646784
],
[
4.4955352035,
1.2222108731602617,
8.624450885952802
],
[
0.3505147964999989,
1.2222108731602617,
4.191544040952803
],
[
0.35051479649999917,
5.201450997580655,
-0.011936272353216431
],
[
2.6992886184,
3.2118309353704584,
6.522710729299793
],
[
2.1467613816,
3.2118309353704584,
2.0898038842997932
],
[
1.1084467086,
3.17733587112458,
3.4597797596653637
],
[
1.1084467086,
3.246325999616337,
0.7198280089342228
],
[
3.7376032913999997,
3.246325999616337,
5.152734853934223
],
[
3.7376032913999997,
3.17733587112458,
7.892686604665364
],
[
3.0072454038,
1.7984711559225581,
2.0226999116107676
],
[
3.0072454037999994,
4.625190714818358,
2.1569078569888185
],
[
1.8388045962,
1.7984711559225581,
6.455606756610768
],
[
1.8388045961999997,
4.625190714818358,
6.589814701988818
]
] |
[
[
4.84605,
0,
2.9673498105040156e-16
],
[
-3.9333584744038815e-16,
6.423661870740917,
-0.253299076400414
],
[
0,
0,
8.86581369
]
] |
[
80,
80,
80,
80,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.916792
| 1.4363
| 0.015993
| 13
| 13
|
[
"Hg",
"O",
"Se"
] |
mp-755453
|
mp-755453
|
MnP4
|
# generated using pymatgen
data_MnP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88903339
_cell_length_b 5.88903339
_cell_length_c 11.08526824
_cell_angle_alpha 88.73074475
_cell_angle_beta 88.73074475
_cell_angle_gamma 128.43294604
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnP4
_chemical_formula_sum 'Mn4 P16'
_cell_volume 300.75894073
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.50000000 0.00000000 1
Mn Mn1 1 0.90596900 0.09403100 0.25000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.09403100 0.90596900 0.75000000 1
P P4 1 0.94783300 0.44278500 0.78952000 1
P P5 1 0.75738900 0.63939000 0.28303100 1
P P6 1 0.65973300 0.45458200 0.47448100 1
P P7 1 0.95650800 0.13780600 0.45452200 1
P P8 1 0.86219400 0.04349200 0.04547800 1
P P9 1 0.54541800 0.34026700 0.02551900 1
P P10 1 0.55721500 0.05216700 0.71048000 1
P P11 1 0.36061000 0.24261100 0.21696900 1
P P12 1 0.63939000 0.75738900 0.78303100 1
P P13 1 0.44278500 0.94783300 0.28952000 1
P P14 1 0.45458200 0.65973300 0.97448100 1
P P15 1 0.13780600 0.95650800 0.95452200 1
P P16 1 0.04349200 0.86219400 0.54547800 1
P P17 1 0.34026700 0.54541800 0.52551900 1
P P18 1 0.24261100 0.36061000 0.71696900 1
P P19 1 0.05216700 0.55721500 0.21048000 1
|
# generated using pymatgen
data_MnP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12313200
_cell_length_b 10.60548799
_cell_length_c 11.08526824
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.91903837
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnP4
_chemical_formula_sum 'Mn8 P32'
_cell_volume 601.51788110
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.59403100 0.75000000 1.0
Mn Mn2 1 0.25000000 0.75000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.90596900 0.25000000 1.0
Mn Mn4 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.09403100 0.75000000 1.0
Mn Mn6 1 0.75000000 0.25000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.40596900 0.25000000 1.0
P P8 1 0.69530900 0.74747600 0.21048000 1.0
P P9 1 0.69838950 0.94100050 0.71696900 1.0
P P10 1 0.55715750 0.89742450 0.52551900 1.0
P P11 1 0.54715700 0.59064900 0.54547800 1.0
P P12 1 0.45284300 0.59064900 0.95452200 1.0
P P13 1 0.44284250 0.89742450 0.97448100 1.0
P P14 1 0.30469100 0.74747600 0.28952000 1.0
P P15 1 0.30161050 0.94100050 0.78303100 1.0
P P16 1 0.19838950 0.55899950 0.21696900 1.0
P P17 1 0.19530900 0.75252400 0.71048000 1.0
P P18 1 0.05715750 0.60257550 0.02551900 1.0
P P19 1 0.04715700 0.90935100 0.04547800 1.0
P P20 1 0.95284300 0.90935100 0.45452200 1.0
P P21 1 0.94284250 0.60257550 0.47448100 1.0
P P22 1 0.80161050 0.55899950 0.28303100 1.0
P P23 1 0.80469100 0.75252400 0.78952000 1.0
P P24 1 0.19530900 0.24747600 0.21048000 1.0
P P25 1 0.19838950 0.44100050 0.71696900 1.0
P P26 1 0.05715750 0.39742450 0.52551900 1.0
P P27 1 0.04715700 0.09064900 0.54547800 1.0
P P28 1 0.95284300 0.09064900 0.95452200 1.0
P P29 1 0.94284250 0.39742450 0.97448100 1.0
P P30 1 0.80469100 0.24747600 0.28952000 1.0
P P31 1 0.80161050 0.44100050 0.78303100 1.0
P P32 1 0.69838950 0.05899950 0.21696900 1.0
P P33 1 0.69530900 0.25252400 0.71048000 1.0
P P34 1 0.55715750 0.10257550 0.02551900 1.0
P P35 1 0.54715700 0.40935100 0.04547800 1.0
P P36 1 0.45284300 0.40935100 0.45452200 1.0
P P37 1 0.44284250 0.10257550 0.47448100 1.0
P P38 1 0.30161050 0.05899950 0.28303100 1.0
P P39 1 0.30469100 0.25252400 0.78952000 1.0
|
[
[
3.8373635154905053,
2.6513719987112108,
11.280939071339052
],
[
5.116484687320673,
0.9972446416432558,
8.574845621785402
],
[
1.2791211718301685,
2.6513719987112108,
5.607857730446349
],
[
2.5582423436603365,
4.305499355779165,
2.901764280892701
],
[
4.11718917952476,
2.6246037470122223,
2.543166668409936
],
[
4.101427848445469,
4.677025508470574,
8.156929408691378
],
[
4.824039213805142,
4.214880763607215,
6.071501447945613
],
[
4.875206618920692,
0.9613768812446911,
6.295361391612847
],
[
5.357762755720654,
0.96137688124469,
10.854329851957957
],
[
5.4089301608362055,
4.214880763607215,
11.078189795625192
],
[
6.115780195116587,
2.6246037470122228,
3.5212563351608677
],
[
6.131541526195878,
4.677025508470574,
8.992761834879428
],
[
1.543185504785132,
0.6257184889518482,
2.4838480677986756
],
[
1.5589468358644234,
2.678140250410199,
7.9553535675172355
],
[
2.265796870144805,
1.0878632338152074,
0.39842010705291037
],
[
2.3169642752603554,
4.341367116177731,
0.6222800507201458
],
[
2.7995204120603177,
4.341367116177731,
5.181248511065255
],
[
2.850687817175868,
1.087863233815207,
5.405108454732491
],
[
3.5732991825355414,
0.6257184889518482,
3.3196804939867253
],
[
3.55753785145625,
2.6781402504101988,
8.933443234268166
]
] |
[
[
5.116484687320673,
0,
0.26089444178540255
],
[
2.558242343660337,
5.3027439974224215,
0.1304472208927011
],
[
0,
0,
11.08526824
]
] |
[
25,
25,
25,
25,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.320923
| 0
| 0.040292
| 15
| 15
|
[
"Mn",
"P"
] |
mp-1225837
|
mp-1225837
|
Cu4PtO5
|
# generated using pymatgen
data_Cu4PtO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18898200
_cell_length_b 4.23782100
_cell_length_c 10.77160180
_cell_angle_alpha 79.79455922
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu4PtO5
_chemical_formula_sum 'Cu8 Pt2 O10'
_cell_volume 233.11974717
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.50000000 0.00000000 1
Cu Cu1 1 0.50000000 0.10348800 0.80433800 1
Cu Cu2 1 0.50000000 0.70482700 0.60236900 1
Cu Cu3 1 0.50000000 0.29517300 0.39763100 1
Cu Cu4 1 0.50000000 0.89651200 0.19566200 1
Cu Cu5 1 0.00000000 0.58285200 0.80100700 1
Cu Cu6 1 0.00000000 0.41714800 0.19899300 1
Cu Cu7 1 0.00000000 0.00000000 0.00000000 1
Pt Pt8 1 0.00000000 0.19410100 0.60446500 1
Pt Pt9 1 0.00000000 0.80589900 0.39553500 1
O O10 1 0.74883200 0.29701700 0.90330300 1
O O11 1 0.74544300 0.89243400 0.70747300 1
O O12 1 0.74337600 0.50000000 0.50000000 1
O O13 1 0.74544300 0.10756600 0.29252700 1
O O14 1 0.74883200 0.70298300 0.09669700 1
O O15 1 0.25116800 0.29701700 0.90330300 1
O O16 1 0.25455700 0.89243400 0.70747300 1
O O17 1 0.25662400 0.50000000 0.50000000 1
O O18 1 0.25455700 0.10756600 0.29252700 1
O O19 1 0.25116800 0.70298300 0.09669700 1
|
# generated using pymatgen
data_Cu4PtO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23782100
_cell_length_b 5.18898200
_cell_length_c 10.77160180
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.20544078
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu4PtO5
_chemical_formula_sum 'Cu8 Pt2 O10'
_cell_volume 233.11974718
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu1 1 0.10348800 0.50000000 0.19566200 1.0
Cu Cu2 1 0.70482700 0.50000000 0.39763100 1.0
Cu Cu3 1 0.29517300 0.50000000 0.60236900 1.0
Cu Cu4 1 0.89651200 0.50000000 0.80433800 1.0
Cu Cu5 1 0.58285200 0.00000000 0.19899300 1.0
Cu Cu6 1 0.41714800 0.00000000 0.80100700 1.0
Cu Cu7 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.19410100 0.00000000 0.39553500 1.0
Pt Pt9 1 0.80589900 0.00000000 0.60446500 1.0
O O10 1 0.29701700 0.25116800 0.09669700 1.0
O O11 1 0.89243400 0.25455700 0.29252700 1.0
O O12 1 0.50000000 0.25662400 0.50000000 1.0
O O13 1 0.10756600 0.25455700 0.70747300 1.0
O O14 1 0.70298300 0.25116800 0.90330300 1.0
O O15 1 0.29701700 0.74883200 0.09669700 1.0
O O16 1 0.89243400 0.74544300 0.29252700 1.0
O O17 1 0.50000000 0.74337600 0.50000000 1.0
O O18 1 0.10756600 0.74544300 0.70747300 1.0
O O19 1 0.70298300 0.74883200 0.90330300 1.0
|
[
[
2.085386767026873,
2.594491,
10.396177055318116
],
[
0.4316250114921539,
2.594491,
2.0298892394363226
],
[
2.9396737976864995,
2.594491,
3.7539038022960045
],
[
1.2310997363672462,
2.594491,
6.266848508340228
],
[
3.7391485225615915,
2.594491,
7.990863071199912
],
[
2.430943695870294,
5.545045226353843e-34,
1.705839230412749
],
[
1.739829838183452,
8.2058648983835e-33,
8.314913080223484
],
[
0,
0,
0
],
[
0.8095513137333661,
3.418246428539892e-33,
4.114804881228003
],
[
3.36122222032038,
5.3421229924789916e-33,
5.905947429408229
],
[
1.2387906427640412,
3.8856757690240005,
0.8185665164722419
],
[
3.72214010808972,
3.8680903090259995,
2.480900746557737
],
[
2.0853867670268724,
3.8573646832320003,
5.010376155318117
],
[
0.44863342596402495,
3.868090309026,
7.539851564078497
],
[
2.931982891289704,
3.8856757690240005,
9.202185794163992
],
[
1.2387906427640414,
1.303306230976,
0.8185665164722429
],
[
3.7221401080897203,
1.3208916909739998,
2.480900746557737
],
[
2.085386767026873,
1.3316173167679999,
5.0103761553181165
],
[
0.4486334259640251,
1.3208916909739998,
7.539851564078496
],
[
2.9319828912897044,
1.303306230976,
9.202185794163992
]
] |
[
[
4.170773534053746,
0,
-0.7508494893637654
],
[
-3.1773350985666155e-16,
5.188982,
3.1773350985666155e-16
],
[
0,
0,
10.7716018
]
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.895529
| 0
| 0.010087
| 10
| 10
|
[
"Cu",
"O",
"Pt"
] |
mp-634945
|
mp-634945
|
Eu2H6Ru
|
# generated using pymatgen
data_Eu2H6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28019827
_cell_length_b 5.28019827
_cell_length_c 5.28019827
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2H6Ru
_chemical_formula_sum 'Eu2 H6 Ru1'
_cell_volume 104.09639574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
H H2 1 0.76887300 0.76887300 0.23112700 1
H H3 1 0.23112700 0.76887300 0.23112700 1
H H4 1 0.76887300 0.23112700 0.23112700 1
H H5 1 0.23112700 0.23112700 0.76887300 1
H H6 1 0.76887300 0.23112700 0.76887300 1
H H7 1 0.23112700 0.76887300 0.76887300 1
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Eu2H6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46732801
_cell_length_b 7.46732801
_cell_length_c 7.46732801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2H6Ru
_chemical_formula_sum 'Eu8 H24 Ru4'
_cell_volume 416.38558388
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.25000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.75000000 1.0
H H8 1 0.76887300 0.00000000 0.00000000 1.0
H H9 1 0.00000000 0.50000000 0.73112700 1.0
H H10 1 0.00000000 0.23112700 0.00000000 1.0
H H11 1 0.73112700 0.50000000 0.00000000 1.0
H H12 1 0.00000000 0.50000000 0.26887300 1.0
H H13 1 0.00000000 0.76887300 0.00000000 1.0
H H14 1 0.76887300 0.50000000 0.50000000 1.0
H H15 1 0.00000000 0.00000000 0.23112700 1.0
H H16 1 0.00000000 0.73112700 0.50000000 1.0
H H17 1 0.73112700 0.00000000 0.50000000 1.0
H H18 1 0.00000000 0.00000000 0.76887300 1.0
H H19 1 0.00000000 0.26887300 0.50000000 1.0
H H20 1 0.26887300 0.00000000 0.50000000 1.0
H H21 1 0.50000000 0.50000000 0.23112700 1.0
H H22 1 0.50000000 0.23112700 0.50000000 1.0
H H23 1 0.23112700 0.50000000 0.50000000 1.0
H H24 1 0.50000000 0.50000000 0.76887300 1.0
H H25 1 0.50000000 0.76887300 0.50000000 1.0
H H26 1 0.26887300 0.50000000 0.00000000 1.0
H H27 1 0.50000000 0.00000000 0.73112700 1.0
H H28 1 0.50000000 0.73112700 0.00000000 1.0
H H29 1 0.23112700 0.00000000 0.00000000 1.0
H H30 1 0.50000000 0.00000000 0.26887300 1.0
H H31 1 0.50000000 0.26887300 0.00000000 1.0
Ru Ru32 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru33 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru34 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru35 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.5242619462795484,
1.0778159585188745,
2.640099135
],
[
4.5727858388386435,
3.2334478755566205,
7.920297404999999
],
[
4.687855421687178,
3.314814357897128,
5.280198269999999
],
[
2.2288581279950535,
3.3148143578971268,
6.699901019449708
],
[
2.228858127995055,
3.314814357897127,
3.860495520550289
],
[
1.4091923634310122,
0.9964494761783677,
5.28019827
],
[
3.8681896571231373,
0.9964494761783681,
3.86049552055029
],
[
3.8681896571231373,
0.9964494761783677,
6.699901019449709
],
[
0,
0,
0
]
] |
[
[
4.5727858388386435,
0,
2.6400991350000003
],
[
1.5242619462795477,
4.3112638340754925,
2.640099135
],
[
0,
0,
5.280198269999999
]
] |
[
63,
63,
1,
1,
1,
1,
1,
1,
44
] |
[
1,
1,
1
] | -0.686409
| 0
| 0
| 225
| 225
|
[
"Eu",
"H",
"Ru"
] |
mp-1215746
|
mp-1215746
|
ZnCdCu4(SnS4)2
|
# generated using pymatgen
data_ZnCdCu4(SnS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55483300
_cell_length_b 5.55483300
_cell_length_c 11.01042800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCdCu4(SnS4)2
_chemical_formula_sum 'Zn1 Cd1 Cu4 Sn2 S8'
_cell_volume 339.73963437
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.50000000 0.00000000 0.25281500 1
Cu Cu3 1 0.00000000 0.50000000 0.74718500 1
Cu Cu4 1 0.00000000 0.50000000 0.25281500 1
Cu Cu5 1 0.50000000 0.00000000 0.74718500 1
Sn Sn6 1 0.50000000 0.50000000 0.00000000 1
Sn Sn7 1 0.00000000 0.00000000 0.50000000 1
S S8 1 0.74406100 0.74406100 0.14201300 1
S S9 1 0.25633200 0.25633200 0.63224900 1
S S10 1 0.25593900 0.25593900 0.14201300 1
S S11 1 0.74366800 0.74366800 0.63224900 1
S S12 1 0.74366800 0.25633200 0.36775100 1
S S13 1 0.25593900 0.74406100 0.85798700 1
S S14 1 0.25633200 0.74366800 0.36775100 1
S S15 1 0.74406100 0.25593900 0.85798700 1
|
# generated using pymatgen
data_ZnCdCu4(SnS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55483300
_cell_length_b 5.55483300
_cell_length_c 11.01042800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCdCu4(SnS4)2
_chemical_formula_sum 'Zn1 Cd1 Cu4 Sn2 S8'
_cell_volume 339.73963437
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.25281500 1.0
Cu Cu3 1 0.00000000 0.50000000 0.74718500 1.0
Cu Cu4 1 0.00000000 0.50000000 0.25281500 1.0
Cu Cu5 1 0.50000000 0.00000000 0.74718500 1.0
Sn Sn6 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn7 1 0.00000000 0.00000000 0.50000000 1.0
S S8 1 0.74406100 0.74406100 0.14201300 1.0
S S9 1 0.25633200 0.25633200 0.63224900 1.0
S S10 1 0.25593900 0.25593900 0.14201300 1.0
S S11 1 0.74366800 0.74366800 0.63224900 1.0
S S12 1 0.74366800 0.25633200 0.36775100 1.0
S S13 1 0.25593900 0.74406100 0.85798700 1.0
S S14 1 0.25633200 0.74366800 0.36775100 1.0
S S15 1 0.74406100 0.25593900 0.85798700 1.0
|
[
[
2.7774165,
2.7774165,
5.505214
],
[
0,
0,
0
],
[
2.7774165,
0,
2.78360135482
],
[
-1.7006771133120225e-16,
2.7774165,
8.22682664518
],
[
-1.7006771133120225e-16,
2.7774165,
2.78360135482
],
[
2.7774165,
0,
8.22682664518
],
[
2.7774165,
2.7774165,
3.401354226624045e-16
],
[
0,
0,
5.505214
],
[
4.133134596813,
4.133134596813,
1.5636239115640005
],
[
1.4238814525560002,
1.4238814525560002,
6.9613320925719995
],
[
1.4216984031870001,
1.4216984031870001,
1.563623911564
],
[
4.130951547444,
4.130951547444,
6.9613320925719995
],
[
4.130951547444,
1.4238814525560002,
4.049095907428
],
[
1.421698403187,
4.133134596813,
9.446804088436
],
[
1.423881452556,
4.130951547444,
4.049095907428
],
[
4.133134596813,
1.4216984031870001,
9.446804088436
]
] |
[
[
5.554833,
0,
3.401354226624045e-16
],
[
-3.401354226624045e-16,
5.554833,
3.401354226624045e-16
],
[
0,
0,
11.010428
]
] |
[
30,
48,
29,
29,
29,
29,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.678722
| 0.3931
| 0.005247
| 111
| 111
|
[
"Cd",
"Cu",
"S",
"Sn",
"Zn"
] |
mp-1079297
|
mp-1079297
|
Si
|
# generated using pymatgen
data_Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20868060
_cell_length_b 7.20868060
_cell_length_c 6.36089532
_cell_angle_alpha 83.43841503
_cell_angle_beta 83.43841503
_cell_angle_gamma 31.15565378
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si
_chemical_formula_sum Si8
_cell_volume 169.80447533
_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
Si Si0 1 0.94427700 0.94427700 0.87392900 1
Si Si1 1 0.05572300 0.05572300 0.12607100 1
Si Si2 1 0.44078300 0.44078300 0.65371600 1
Si Si3 1 0.55921700 0.55921700 0.34628400 1
Si Si4 1 0.78704300 0.78704300 0.05707100 1
Si Si5 1 0.21295700 0.21295700 0.94292900 1
Si Si6 1 0.27275000 0.27275000 0.58572700 1
Si Si7 1 0.72725000 0.72725000 0.41427300 1
|
# generated using pymatgen
data_Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.88776200
_cell_length_b 3.87174000
_cell_length_c 6.36089532
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.81296991
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si
_chemical_formula_sum Si16
_cell_volume 339.60895075
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.55572300 0.50000000 0.87392900 1.0
Si Si1 1 0.94427700 0.00000000 0.12607100 1.0
Si Si2 1 0.55921700 0.00000000 0.65371600 1.0
Si Si3 1 0.94078300 0.50000000 0.34628400 1.0
Si Si4 1 0.71295700 0.50000000 0.05707100 1.0
Si Si5 1 0.78704300 0.00000000 0.94292900 1.0
Si Si6 1 0.72725000 0.00000000 0.58572700 1.0
Si Si7 1 0.77275000 0.50000000 0.41427300 1.0
Si Si8 1 0.05572300 0.00000000 0.87392900 1.0
Si Si9 1 0.44427700 0.50000000 0.12607100 1.0
Si Si10 1 0.05921700 0.50000000 0.65371600 1.0
Si Si11 1 0.44078300 0.00000000 0.34628400 1.0
Si Si12 1 0.21295700 0.00000000 0.05707100 1.0
Si Si13 1 0.28704300 0.50000000 0.94292900 1.0
Si Si14 1 0.22725000 0.50000000 0.58572700 1.0
Si Si15 1 0.27275000 0.00000000 0.41427300 1.0
|
[
[
0.030725556380459762,
5.519717212981359,
0.11021122654674499
],
[
3.496150548953625,
0.7962617887239956,
5.3318584685557
],
[
1.9531396478394618,
4.128856529078817,
-0.20285412968206445
],
[
1.5737364574946229,
2.1871224726265366,
5.644923824784512
],
[
0.7826619409097204,
0.36045923760632587,
2.8073741419366347
],
[
2.744214164424364,
5.955519764099028,
2.634695553165809
],
[
2.5935990926624806,
3.6994394327318716,
2.09444587990488
],
[
0.9332770126716046,
2.616539568973482,
3.347623815197569
]
] |
[
[
3.7295176905058764,
0,
-1.0397444041052755
],
[
-0.20264158517179204,
6.315979001705354,
-0.7268665007922779
],
[
0,
0,
7.2086806
]
] |
[
14,
14,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | 0.074418
| 0.2875
| 0.074418
| 12
| 12
|
[
"Si"
] |
mp-1105355
|
mp-1105355
|
CaMn7O12
|
# generated using pymatgen
data_CaMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46526308
_cell_length_b 6.50817030
_cell_length_c 6.50828590
_cell_angle_alpha 109.59442073
_cell_angle_beta 109.34658703
_cell_angle_gamma 109.34649847
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn7O12
_chemical_formula_sum 'Ca1 Mn7 O12'
_cell_volume 211.13592535
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000100 0.00000100 0.50000200 1
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1
Mn Mn3 1 0.50000100 0.50000000 0.00000100 1
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1
Mn Mn5 1 0.50000100 0.50000200 0.50000100 1
Mn Mn6 1 0.00000000 0.49999900 0.99999900 1
Mn Mn7 1 0.50000100 0.99999800 0.00000200 1
O O8 1 0.13062000 0.82528600 0.32051800 1
O O9 1 0.81028700 0.67972200 0.50476500 1
O O10 1 0.30530700 0.49520800 0.17465900 1
O O11 1 0.86938000 0.17471500 0.67948100 1
O O12 1 0.18971300 0.32027800 0.49523500 1
O O13 1 0.69469300 0.50479200 0.82534000 1
O O14 1 0.52064500 0.83207600 0.69950500 1
O O15 1 0.82113100 0.30047700 0.13260500 1
O O16 1 0.68884500 0.86749700 0.16816500 1
O O17 1 0.47935400 0.16792400 0.30049400 1
O O18 1 0.17886900 0.69952300 0.86739500 1
O O19 1 0.31115500 0.13250300 0.83183400 1
|
# generated using pymatgen
data_CaMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63619952
_cell_length_b 10.63619952
_cell_length_c 6.46526308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn7O12
_chemical_formula_sum 'Ca3 Mn21 O36'
_cell_volume 633.41710040
_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
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.66666667 0.33333333 0.33333333 1.0
Ca Ca2 1 0.33333333 0.66666667 0.66666667 1.0
Mn Mn3 1 0.33333333 0.16666667 0.66666667 1.0
Mn Mn4 1 0.16666667 0.83333333 0.33333333 1.0
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.33333333 0.16666667 0.16666667 1.0
Mn Mn7 1 0.16666667 0.83333333 0.83333333 1.0
Mn Mn8 1 0.16666667 0.33333333 0.83333333 1.0
Mn Mn9 1 0.66666667 0.33333333 0.83333333 1.0
Mn Mn10 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn11 1 0.83333333 0.16666667 0.66666667 1.0
Mn Mn12 1 0.16666667 0.33333333 0.33333333 1.0
Mn Mn13 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn14 1 0.83333333 0.16666667 0.16666667 1.0
Mn Mn15 1 0.83333333 0.66666667 0.16666667 1.0
Mn Mn16 1 0.33333333 0.66666667 0.16666667 1.0
Mn Mn17 1 0.66666667 0.83333333 0.33333333 1.0
Mn Mn18 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn19 1 0.83333333 0.66666667 0.66666667 1.0
Mn Mn20 1 0.66666667 0.83333333 0.83333333 1.0
Mn Mn21 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn22 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn23 1 0.00000000 1.00000000 0.50000000 1.0
O O24 1 0.39475000 0.11001800 0.41535200 1.0
O O25 1 0.22331533 0.95139867 0.08201867 1.0
O O26 1 0.38193467 0.93858333 0.74868533 1.0
O O27 1 0.27191667 0.22331533 0.91798133 1.0
O O28 1 0.44335133 0.38193467 0.25131467 1.0
O O29 1 0.28473200 0.39475000 0.58464800 1.0
O O30 1 0.14435533 0.98821567 0.67678467 1.0
O O31 1 0.34511767 0.82280633 0.34345133 1.0
O O32 1 0.51052700 0.18897800 0.01011800 1.0
O O33 1 0.52231133 0.34511767 0.65654867 1.0
O O34 1 0.32154900 0.51052700 0.98988200 1.0
O O35 1 0.15613967 0.14435533 0.32321533 1.0
O O36 1 0.06141667 0.44335133 0.74868533 1.0
O O37 1 0.88998200 0.28473200 0.41535200 1.0
O O38 1 0.04860133 0.27191667 0.08201867 1.0
O O39 1 0.93858333 0.55664867 0.25131467 1.0
O O40 1 0.11001800 0.71526800 0.58464800 1.0
O O41 1 0.95139867 0.72808333 0.91798133 1.0
O O42 1 0.81102200 0.32154900 0.01011800 1.0
O O43 1 0.01178433 0.15613967 0.67678467 1.0
O O44 1 0.17719367 0.52231133 0.34345133 1.0
O O45 1 0.18897800 0.67845100 0.98988200 1.0
O O46 1 0.98821567 0.84386033 0.32321533 1.0
O O47 1 0.82280633 0.47768867 0.65654867 1.0
O O48 1 0.72808333 0.77668467 0.08201867 1.0
O O49 1 0.55664867 0.61806533 0.74868533 1.0
O O50 1 0.71526800 0.60525000 0.41535200 1.0
O O51 1 0.60525000 0.88998200 0.58464800 1.0
O O52 1 0.77668467 0.04860133 0.91798133 1.0
O O53 1 0.61806533 0.06141667 0.25131467 1.0
O O54 1 0.47768867 0.65488233 0.34345133 1.0
O O55 1 0.67845100 0.48947300 0.01011800 1.0
O O56 1 0.84386033 0.85564467 0.67678467 1.0
O O57 1 0.85564467 0.01178433 0.32321533 1.0
O O58 1 0.65488233 0.17719367 0.65654867 1.0
O O59 1 0.48947300 0.81102200 0.98988200 1.0
|
[
[
0,
0,
0
],
[
4.575813402111333,
2.659062036852871,
0.020401930288659213
],
[
1.5257207727247775,
2.659072673143563,
-2.1627763111959006
],
[
0.0013519621088917614,
5.31814002814178,
-0.0005648871867334559
],
[
1.5257207727247775,
2.659072673143563,
1.0913088388040988
],
[
4.5758164535528785,
2.659067354998217,
-3.2336745289233635
],
[
0.0000030514415458760794,
0.000005318145347030486,
3.2540808244473785
],
[
0.0013489106673461946,
5.318134709996434,
3.253505063854988
],
[
2.8702058033908795,
3.613584036185869,
0.06621723794891689
],
[
0.3538962067394617,
2.633731710568505,
-0.5971851766773405
],
[
-1.7192761851583105,
4.3892833982499635,
0.004034622129536041
],
[
0.1812387935002226,
1.7045666282466034,
2.1164091304472583
],
[
2.6975453387100927,
2.684413635718622,
2.7798028542855375
],
[
4.770720782049411,
0.9288672661825103,
2.178585238096339
],
[
4.09297388406301,
1.5980760858325498,
-1.5521369463597834
],
[
1.5556711012986149,
4.612932682642723,
-2.276319056258372
],
[
0.6401927320865989,
4.423819434128752,
1.6196617655282448
],
[
-1.0415353873571738,
3.720074578599923,
3.734758948399478
],
[
1.4957704441509416,
0.7052126636444048,
4.458936733866569
],
[
2.4112518648045023,
0.8943312303037211,
0.5629580946976294
]
] |
[
[
6.100185264168764,
0,
-2.1418138192731306
],
[
-3.048743718719209,
5.318145346287126,
-2.1837388031186715
],
[
0,
0,
6.5081703
]
] |
[
20,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.130814
| 0
| 0.021065
| 148
| 148
|
[
"Ca",
"Mn",
"O"
] |
mp-975528
|
mp-975528
|
NdDyTl2
|
# generated using pymatgen
data_NdDyTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45316507
_cell_length_b 5.45316507
_cell_length_c 5.45316507
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdDyTl2
_chemical_formula_sum 'Nd1 Dy1 Tl2'
_cell_volume 114.66501568
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_NdDyTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71194000
_cell_length_b 7.71194000
_cell_length_c 7.71194000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdDyTl2
_chemical_formula_sum 'Nd4 Dy4 Tl8'
_cell_volume 458.66006270
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy4 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.1483863210999647,
2.226245317444751,
5.453165070000001
],
[
4.722579481649946,
3.3393679761671273,
8.179747605000001
],
[
1.5741931605499835,
1.1131226587223744,
2.7265825350000004
]
] |
[
[
4.722579481649946,
0,
2.7265825350000004
],
[
1.5741931605499822,
4.452490634889504,
2.7265825350000004
],
[
0,
0,
5.45316507
]
] |
[
60,
66,
81,
81
] |
[
1,
1,
1
] | -0.361862
| 0
| 0
| 225
| 225
|
[
"Dy",
"Nd",
"Tl"
] |
mp-4131
|
mp-4131
|
Sc(CoSi)2
|
# generated using pymatgen
data_Sc(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49550283
_cell_length_b 5.49550283
_cell_length_c 5.49550283
_cell_angle_alpha 139.81120907
_cell_angle_beta 139.81120907
_cell_angle_gamma 58.14006310
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(CoSi)2
_chemical_formula_sum 'Sc1 Co2 Si2'
_cell_volume 68.49074368
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.25000000 0.75000000 0.50000000 1
Co Co2 1 0.75000000 0.25000000 0.50000000 1
Si Si3 1 0.62391300 0.62391300 0.00000000 1
Si Si4 1 0.37608700 0.37608700 0.00000000 1
|
# generated using pymatgen
data_Sc(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77615600
_cell_length_b 3.77615600
_cell_length_c 9.60642999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(CoSi)2
_chemical_formula_sum 'Sc2 Co4 Si4'
_cell_volume 136.98148704
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.00000000 0.50000000 0.75000000 1.0
Co Co3 1 0.50000000 0.00000000 0.75000000 1.0
Co Co4 1 0.50000000 0.00000000 0.25000000 1.0
Co Co5 1 0.00000000 0.50000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.87608700 1.0
Si Si7 1 0.00000000 0.00000000 0.62391300 1.0
Si Si8 1 0.00000000 0.00000000 0.37608700 1.0
Si Si9 1 0.50000000 0.50000000 0.12391300 1.0
|
[
[
0,
0,
0
],
[
0.5306049206201033,
2.635791511905673,
1.4503856820567564
],
[
2.5410638497041207,
0.8785971706352242,
1.4503856822498735
],
[
1.9164540774992977,
2.192672786090139,
-0.2569582086075671
],
[
1.1552146928249263,
1.3217158964507585,
3.157729572914198
]
] |
[
[
3.5462933142461295,
0,
-1.297365732653568
],
[
-0.4746245439219054,
3.5143886825408974,
-1.2973657330398023
],
[
0,
0,
5.49550283
]
] |
[
21,
27,
27,
14,
14
] |
[
1,
1,
1
] | -0.761663
| 0
| 0
| 139
| 139
|
[
"Sc",
"Co",
"Si"
] |
mp-1113715
|
mp-1113715
|
Rb2NdAgBr6
|
# generated using pymatgen
data_Rb2NdAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13125422
_cell_length_b 8.13125422
_cell_length_c 8.13125422
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NdAgBr6
_chemical_formula_sum 'Rb2 Nd1 Ag1 Br6'
_cell_volume 380.15229825
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75051400 0.24948600 0.24948600 1
Br Br5 1 0.24948600 0.24948600 0.75051400 1
Br Br6 1 0.24948600 0.75051400 0.75051400 1
Br Br7 1 0.24948600 0.75051400 0.24948600 1
Br Br8 1 0.75051400 0.24948600 0.75051400 1
Br Br9 1 0.75051400 0.75051400 0.24948600 1
|
# generated using pymatgen
data_Rb2NdAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.49933000
_cell_length_b 11.49933000
_cell_length_c 11.49933000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NdAgBr6
_chemical_formula_sum 'Rb8 Nd4 Ag4 Br24'
_cell_volume 1520.60919181
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd8 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd9 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd10 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd11 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24948600 0.00000000 1.0
Br Br17 1 0.74948600 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75051400 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74948600 1.0
Br Br20 1 0.00000000 0.50000000 0.25051400 1.0
Br Br21 1 0.75051400 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74948600 0.50000000 1.0
Br Br23 1 0.74948600 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25051400 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24948600 1.0
Br Br26 1 0.00000000 0.00000000 0.75051400 1.0
Br Br27 1 0.75051400 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24948600 0.50000000 1.0
Br Br29 1 0.24948600 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75051400 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24948600 1.0
Br Br32 1 0.50000000 0.50000000 0.75051400 1.0
Br Br33 1 0.25051400 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74948600 0.00000000 1.0
Br Br35 1 0.24948600 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25051400 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74948600 1.0
Br Br38 1 0.50000000 0.00000000 0.25051400 1.0
Br Br39 1 0.25051400 0.50000000 0.00000000 1.0
|
[
[
2.34729090638314,
1.6597853173210364,
4.065627109999999
],
[
7.041872719149421,
4.979355951963109,
12.19688133
],
[
4.69458181276628,
3.319570634642072,
8.131254219999999
],
[
0,
0,
0
],
[
3.518523344522947,
4.982768470575522,
6.094261200330919
],
[
2.3424648762796156,
1.6563727987086243,
8.131254219999999
],
[
5.870640281009614,
1.6563727987086234,
10.16824723966908
],
[
3.518523344522947,
4.982768470575522,
10.168247239669078
],
[
5.870640281009612,
1.6563727987086234,
6.094261200330919
],
[
7.046698749252944,
4.982768470575522,
8.131254219999999
]
] |
[
[
7.0418727191494215,
0,
4.065627109999999
],
[
2.3472909063831393,
6.639141269284146,
4.065627109999999
],
[
0,
0,
8.13125422
]
] |
[
37,
37,
60,
47,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.853417
| 3.3158
| 0.04462
| 225
| 225
|
[
"Ag",
"Br",
"Nd",
"Rb"
] |
mp-555044
|
mp-555044
|
DyCuS2
|
# generated using pymatgen
data_DyCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95830500
_cell_length_b 6.25358300
_cell_length_c 13.47791600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCuS2
_chemical_formula_sum 'Dy4 Cu4 S8'
_cell_volume 333.62679131
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.00233800 0.63312800 1
Dy Dy1 1 0.75000000 0.50233800 0.86687200 1
Dy Dy2 1 0.75000000 0.99766200 0.36687200 1
Dy Dy3 1 0.25000000 0.49766200 0.13312800 1
Cu Cu4 1 0.25000000 0.37529700 0.45285700 1
Cu Cu5 1 0.75000000 0.62470300 0.54714300 1
Cu Cu6 1 0.25000000 0.12470300 0.95285700 1
Cu Cu7 1 0.75000000 0.87529700 0.04714300 1
S S8 1 0.75000000 0.24748600 0.53832000 1
S S9 1 0.75000000 0.76315400 0.70504800 1
S S10 1 0.25000000 0.75251400 0.46168000 1
S S11 1 0.75000000 0.25251400 0.03832000 1
S S12 1 0.25000000 0.23684600 0.29495200 1
S S13 1 0.25000000 0.74748600 0.96168000 1
S S14 1 0.25000000 0.26315400 0.79495200 1
S S15 1 0.75000000 0.73684600 0.20504800 1
|
# generated using pymatgen
data_DyCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95830500
_cell_length_b 6.25358300
_cell_length_c 13.47791600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCuS2
_chemical_formula_sum 'Dy4 Cu4 S8'
_cell_volume 333.62679131
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.00233800 0.63312800 1.0
Dy Dy1 1 0.75000000 0.50233800 0.86687200 1.0
Dy Dy2 1 0.75000000 0.99766200 0.36687200 1.0
Dy Dy3 1 0.25000000 0.49766200 0.13312800 1.0
Cu Cu4 1 0.25000000 0.37529700 0.45285700 1.0
Cu Cu5 1 0.75000000 0.62470300 0.54714300 1.0
Cu Cu6 1 0.25000000 0.12470300 0.95285700 1.0
Cu Cu7 1 0.75000000 0.87529700 0.04714300 1.0
S S8 1 0.75000000 0.24748600 0.53832000 1.0
S S9 1 0.75000000 0.76315400 0.70504800 1.0
S S10 1 0.25000000 0.75251400 0.46168000 1.0
S S11 1 0.75000000 0.25251400 0.03832000 1.0
S S12 1 0.25000000 0.23684600 0.29495200 1.0
S S13 1 0.25000000 0.74748600 0.96168000 1.0
S S14 1 0.25000000 0.26315400 0.79495200 1.0
S S15 1 0.75000000 0.73684600 0.20504800 1.0
|
[
[
0.98957625,
0.014620877053999998,
8.533246001248001
],
[
2.9687287500000004,
3.1414123770539994,
11.683627998752
],
[
2.96872875,
6.238962122946,
4.944669998752
],
[
0.9895762499999998,
3.112170622946,
1.7942880012480003
],
[
0.9895762499999999,
2.3469509391509997,
6.103568606012001
],
[
2.96872875,
3.906632060849,
7.3743473939880015
],
[
0.98957625,
0.779840560849,
12.842526606012
],
[
2.96872875,
5.473742439151,
0.6353893939880005
],
[
2.9687287500000004,
1.547674242338,
7.255431741120001
],
[
2.96872875,
4.772446880782,
9.502577719968
],
[
0.9895762499999997,
4.705908757662,
6.222484258880001
],
[
2.9687287500000004,
1.579117257662,
0.5164737411200003
],
[
0.9895762499999999,
1.481136119218,
3.975338280032
],
[
0.9895762499999997,
4.674465742338,
12.96144225888
],
[
0.9895762499999999,
1.645655380782,
10.714296280032
],
[
2.96872875,
4.607927619218,
2.7636197199680006
]
] |
[
[
3.958305,
0,
2.423762774149482e-16
],
[
-3.829215202076151e-16,
6.253583,
3.829215202076151e-16
],
[
0,
0,
13.477916
]
] |
[
66,
66,
66,
66,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.623681
| 1.6098
| 0
| 62
| 62
|
[
"Cu",
"Dy",
"S"
] |
mp-1226193
|
mp-1226193
|
CrP8W3
|
# generated using pymatgen
data_CrP8W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51058172
_cell_length_b 4.51058172
_cell_length_c 13.00052524
_cell_angle_alpha 85.01863626
_cell_angle_beta 85.01863626
_cell_angle_gamma 40.91311095
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrP8W3
_chemical_formula_sum 'Cr1 P8 W3'
_cell_volume 172.47931584
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.55420400 0.55420400 0.60363300 1
P P1 1 0.85004700 0.85004700 0.55420400 1
P P2 1 0.34935600 0.34935600 0.04937000 1
P P3 1 0.65171100 0.65171100 0.94626600 1
P P4 1 0.14963800 0.14963800 0.45838600 1
P P5 1 0.12261400 0.12261400 0.72890700 1
P P6 1 0.62394300 0.62394300 0.24027600 1
P P7 1 0.37867000 0.37867000 0.75465900 1
P P8 1 0.87484200 0.87484200 0.26542400 1
W W9 1 0.05481600 0.05481600 0.10355600 1
W W10 1 0.94603700 0.94603700 0.89289200 1
W W11 1 0.44412300 0.44412300 0.40242700 1
|
# generated using pymatgen
data_CrP8W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45226600
_cell_length_b 3.15287000
_cell_length_c 13.00052524
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.31758009
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrP8W3
_chemical_formula_sum 'Cr2 P16 W6'
_cell_volume 344.95863181
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.55420400 0.00000000 0.39636700 1.0
Cr Cr1 1 0.05420400 0.50000000 0.39636700 1.0
P P2 1 0.85004700 0.00000000 0.44579600 1.0
P P3 1 0.84935600 0.50000000 0.95063000 1.0
P P4 1 0.65171100 0.00000000 0.05373400 1.0
P P5 1 0.64963800 0.50000000 0.54161400 1.0
P P6 1 0.62261400 0.50000000 0.27109300 1.0
P P7 1 0.62394300 0.00000000 0.75972400 1.0
P P8 1 0.87867000 0.50000000 0.24534100 1.0
P P9 1 0.87484200 0.00000000 0.73457600 1.0
P P10 1 0.35004700 0.50000000 0.44579600 1.0
P P11 1 0.34935600 0.00000000 0.95063000 1.0
P P12 1 0.15171100 0.50000000 0.05373400 1.0
P P13 1 0.14963800 0.00000000 0.54161400 1.0
P P14 1 0.12261400 0.00000000 0.27109300 1.0
P P15 1 0.12394300 0.50000000 0.75972400 1.0
P P16 1 0.37867000 0.00000000 0.24534100 1.0
P P17 1 0.37484200 0.50000000 0.73457600 1.0
W W18 1 0.55481600 0.50000000 0.89644400 1.0
W W19 1 0.94603700 0.00000000 0.10710800 1.0
W W20 1 0.94412300 0.50000000 0.59757300 1.0
W W21 1 0.05481600 0.00000000 0.89644400 1.0
W W22 1 0.44603700 0.50000000 0.10710800 1.0
W W23 1 0.44412300 0.00000000 0.59757300 1.0
|
[
[
-6.080973014340022e-17,
3.7517701264354995,
7.498343763697737
],
[
-1.0631073919997416e-16,
1.261987962586884,
7.0874814467399805
],
[
1.5764350002435994,
1.267803342620278,
0.5238330114928124
],
[
-3.547738605816901e-17,
2.9311619340821666,
12.029132210225535
],
[
1.5764350002435996,
2.9486080741823493,
5.6848121274233145
],
[
1.5764350002435992,
3.1760390872394266,
9.18055869340029
],
[
-2.7023721916828485e-16,
3.1648543693459676,
2.829140081205489
],
[
1.5764350002435996,
1.0210999413193904,
9.715922789776078
],
[
5.820475914972019e-16,
1.053315968479785,
3.3526122632968853
],
[
1.5764350002435992,
3.746619601717067,
0.9975594969692334
],
[
6.611518687090214e-16,
0.454146675458818,
11.565794520108364
],
[
1.5764350002436,
0.4702546890390144,
5.187992627927869
]
] |
[
[
3.1528700004871992,
0,
1.9305760771121814e-16
],
[
-1.5764350002436,
4.2079450313994515,
-0.3916615318432453
],
[
0,
0,
13.00052524
]
] |
[
24,
15,
15,
15,
15,
15,
15,
15,
15,
74,
74,
74
] |
[
1,
1,
1
] | -0.369117
| 0
| 0.02059
| 8
| 8
|
[
"Cr",
"P",
"W"
] |
mp-861875
|
mp-861875
|
LiHf2Re
|
# generated using pymatgen
data_LiHf2Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64348821
_cell_length_b 4.64348821
_cell_length_c 4.64348821
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHf2Re
_chemical_formula_sum 'Li1 Hf2 Re1'
_cell_volume 70.79751971
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Hf Hf1 1 0.25000000 0.25000000 0.25000000 1
Hf Hf2 1 0.75000000 0.75000000 0.75000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiHf2Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56688400
_cell_length_b 6.56688400
_cell_length_c 6.56688400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHf2Re
_chemical_formula_sum 'Li4 Hf8 Re4'
_cell_volume 283.19007929
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Hf Hf4 1 0.75000000 0.25000000 0.75000000 1.0
Hf Hf5 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf6 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf7 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf8 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf9 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf10 1 0.25000000 0.75000000 0.75000000 1.0
Hf Hf11 1 0.25000000 0.75000000 0.25000000 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
|
[
[
2.680919168022355,
1.895696123521603,
4.643488209999999
],
[
4.021378752033532,
2.843544185282405,
6.965232315
],
[
1.3404595840111773,
0.9478480617608017,
2.3217441049999996
],
[
0,
0,
0
]
] |
[
[
4.021378752033531,
0,
2.3217441049999996
],
[
1.340459584011178,
3.791392247043207,
2.3217441049999996
],
[
0,
0,
4.64348821
]
] |
[
3,
72,
72,
75
] |
[
1,
1,
1
] | -0.207252
| 0
| 0
| 225
| 225
|
[
"Li",
"Hf",
"Re"
] |
mp-1215465
|
mp-1215465
|
Zr2SiTe2As
|
# generated using pymatgen
data_Zr2SiTe2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75252400
_cell_length_b 3.75252400
_cell_length_c 10.27706200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2SiTe2As
_chemical_formula_sum 'Zr2 Si1 Te2 As1'
_cell_volume 144.71579463
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.79617700 1
Zr Zr1 1 0.00000000 0.50000000 0.20382300 1
Si Si2 1 0.50000000 0.50000000 0.00000000 1
Te Te3 1 0.50000000 0.00000000 0.33952100 1
Te Te4 1 0.00000000 0.50000000 0.66047900 1
As As5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zr2SiTe2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75252400
_cell_length_b 3.75252400
_cell_length_c 10.27706200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2SiTe2As
_chemical_formula_sum 'Zr2 Si1 Te2 As1'
_cell_volume 144.71579463
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.79617700 1.0
Zr Zr1 1 0.00000000 0.50000000 0.20382300 1.0
Si Si2 1 0.50000000 0.50000000 0.00000000 1.0
Te Te3 1 0.50000000 0.00000000 0.33952100 1.0
Te Te4 1 0.00000000 0.50000000 0.66047900 1.0
As As5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.876262,
0,
8.182360391974001
],
[
-1.1488791263309056e-16,
1.876262,
2.0947016080260004
],
[
1.8762619999999999,
1.876262,
2.297758252661811e-16
],
[
1.876262,
0,
3.4892783673020005
],
[
-1.1488791263309056e-16,
1.876262,
6.787783632698001
],
[
0,
0,
0
]
] |
[
[
3.752524,
0,
2.297758252661811e-16
],
[
-2.297758252661811e-16,
3.752524,
2.297758252661811e-16
],
[
0,
0,
10.277062
]
] |
[
40,
40,
14,
52,
52,
33
] |
[
1,
1,
1
] | -0.97317
| 0
| 0
| 115
| 115
|
[
"As",
"Si",
"Te",
"Zr"
] |
mp-8378
|
mp-8378
|
Tl3SbS4
|
# generated using pymatgen
data_Tl3SbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44544800
_cell_length_b 6.72758815
_cell_length_c 12.16312597
_cell_angle_alpha 95.12517419
_cell_angle_beta 98.51234339
_cell_angle_gamma 105.58815349
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3SbS4
_chemical_formula_sum 'Tl6 Sb2 S8'
_cell_volume 497.78956801
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.27150200 0.25253900 0.02155800 1
Tl Tl1 1 0.96280300 0.43137900 0.70957700 1
Tl Tl2 1 0.72849800 0.74746100 0.97844200 1
Tl Tl3 1 0.70001400 0.75618800 0.52336000 1
Tl Tl4 1 0.03719700 0.56862100 0.29042300 1
Tl Tl5 1 0.29998600 0.24381200 0.47664000 1
Sb Sb6 1 0.58273500 0.01144200 0.25059500 1
Sb Sb7 1 0.41726500 0.98855800 0.74940500 1
S S8 1 0.78455800 0.97438700 0.76882400 1
S S9 1 0.25995900 0.81060600 0.89030500 1
S S10 1 0.58040100 0.65883000 0.23303000 1
S S11 1 0.21544200 0.02561300 0.23117600 1
S S12 1 0.74004100 0.18939400 0.10969500 1
S S13 1 0.22869200 0.81806000 0.56713200 1
S S14 1 0.41959900 0.34117000 0.76697000 1
S S15 1 0.77130800 0.18194000 0.43286800 1
|
# generated using pymatgen
data_Tl3SbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44544800
_cell_length_b 6.72758815
_cell_length_c 12.16312597
_cell_angle_alpha 95.12517419
_cell_angle_beta 98.51234339
_cell_angle_gamma 105.58815349
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3SbS4
_chemical_formula_sum 'Tl6 Sb2 S8'
_cell_volume 497.78956803
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.27150200 0.25253900 0.02155800 1.0
Tl Tl1 1 0.96280300 0.43137900 0.70957700 1.0
Tl Tl2 1 0.72849800 0.74746100 0.97844200 1.0
Tl Tl3 1 0.70001400 0.75618800 0.52336000 1.0
Tl Tl4 1 0.03719700 0.56862100 0.29042300 1.0
Tl Tl5 1 0.29998600 0.24381200 0.47664000 1.0
Sb Sb6 1 0.58273500 0.01144200 0.25059500 1.0
Sb Sb7 1 0.41726500 0.98855800 0.74940500 1.0
S S8 1 0.78455800 0.97438700 0.76882400 1.0
S S9 1 0.25995900 0.81060600 0.89030500 1.0
S S10 1 0.58040100 0.65883000 0.23303000 1.0
S S11 1 0.21544200 0.02561300 0.23117600 1.0
S S12 1 0.74004100 0.18939400 0.10969500 1.0
S S13 1 0.22869200 0.81806000 0.56713200 1.0
S S14 1 0.41959900 0.34117000 0.76697000 1.0
S S15 1 0.77130800 0.18194000 0.43286800 1.0
|
[
[
1.246322497035072,
1.6213869359061701,
-0.148592561732368
],
[
5.309980101829238,
2.7696010320159172,
7.452838097016292
],
[
3.2101927258096103,
4.79895580682335,
10.756658996424626
],
[
3.0118852639368283,
4.854986137939149,
5.243370241114168
],
[
-0.853464878984556,
3.650741710713602,
3.1552283376759656
],
[
1.4446299589078535,
1.5653566047903695,
5.36469619357809
],
[
3.692667213535164,
0.07346156166231117,
2.4851713860553617
],
[
0.7638480093095182,
6.346881181067209,
8.122895048636895
],
[
3.132315992170268,
6.255898504059989,
8.017183739555671
],
[
0.10240900236108871,
5.204368349313005,
10.0937076990682
],
[
2.436144582994445,
4.22991440919249,
1.8846802181477322
],
[
1.324199230674414,
0.16444423866953117,
2.5908826951365866
],
[
4.354106220483593,
1.2159743934165146,
0.5143587356240571
],
[
-0.11119701523192801,
5.252225584117311,
6.188264965574477
],
[
2.020370639850237,
2.19042833353703,
8.723386216544526
],
[
4.56771223807661,
1.1681171586122088,
4.419801469117781
]
] |
[
[
6.374444928181117,
0,
-0.9540711599718483
],
[
-1.917929705336435,
6.420342742729519,
-0.6009883753358936
],
[
0,
0,
12.16312597
]
] |
[
81,
81,
81,
81,
81,
81,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.548194
| 1.7043
| 0
| 2
| 2
|
[
"S",
"Sb",
"Tl"
] |
mp-1218026
|
mp-1218026
|
Ta4(Pd3Rh)3
|
# generated using pymatgen
data_Ta4(Pd3Rh)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58578997
_cell_length_b 5.58578997
_cell_length_c 9.16017600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999959
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4(Pd3Rh)3
_chemical_formula_sum 'Ta4 Pd9 Rh3'
_cell_volume 247.51621465
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.66666700 0.33333300 0.50000000 1
Ta Ta1 1 0.33333300 0.66666700 0.00000000 1
Ta Ta2 1 0.00000000 0.00000000 0.73264200 1
Ta Ta3 1 0.00000000 0.00000000 0.26735800 1
Pd Pd4 1 0.83435600 0.16564400 0.00000000 1
Pd Pd5 1 0.83435600 0.66871100 0.00000000 1
Pd Pd6 1 0.33128900 0.16564400 0.00000000 1
Pd Pd7 1 0.00219900 0.50110000 0.74903000 1
Pd Pd8 1 0.49890000 0.50110000 0.74903000 1
Pd Pd9 1 0.49890000 0.99780100 0.74903000 1
Pd Pd10 1 0.00219900 0.50110000 0.25097000 1
Pd Pd11 1 0.49890000 0.50110000 0.25097000 1
Pd Pd12 1 0.49890000 0.99780100 0.25097000 1
Rh Rh13 1 0.16739500 0.83260500 0.50000000 1
Rh Rh14 1 0.16739500 0.33479100 0.50000000 1
Rh Rh15 1 0.66520900 0.83260500 0.50000000 1
|
# generated using pymatgen
data_Ta4(Pd3Rh)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58578997
_cell_length_b 5.58578997
_cell_length_c 9.16017600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4(Pd3Rh)3
_chemical_formula_sum 'Ta4 Pd9 Rh3'
_cell_volume 247.51621405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333333 0.66666667 0.50000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta2 1 0.66666667 0.33333333 0.73264200 1.0
Ta Ta3 1 0.66666667 0.33333333 0.26735800 1.0
Pd Pd4 1 0.50102300 0.49897700 0.00000000 1.0
Pd Pd5 1 0.50102300 0.00204600 0.00000000 1.0
Pd Pd6 1 0.99795400 0.49897700 0.00000000 1.0
Pd Pd7 1 0.66886600 0.83443300 0.74903000 1.0
Pd Pd8 1 0.16556700 0.83443300 0.74903000 1.0
Pd Pd9 1 0.16556700 0.33113400 0.74903000 1.0
Pd Pd10 1 0.66886600 0.83443300 0.25097000 1.0
Pd Pd11 1 0.16556700 0.83443300 0.25097000 1.0
Pd Pd12 1 0.16556700 0.33113400 0.25097000 1.0
Rh Rh13 1 0.83406200 0.16593800 0.50000000 1.0
Rh Rh14 1 0.83406200 0.66812400 0.50000000 1.0
Rh Rh15 1 0.33187600 0.16593800 0.50000000 1.0
|
[
[
-6.367908051860093e-16,
3.2249573361543655,
4.580088000000001
],
[
2.7928950023079833,
1.6124786680771828,
1.1688940149659997e-15
],
[
0,
0,
2.4490463350079996
],
[
0,
0,
6.711129664992
],
[
-1.4131335696338178e-15,
1.6025844989698625,
9.160176
],
[
-1.4050133101260713,
4.036138917310614,
9.160176
],
[
1.4050133101260696,
4.0361389173106135,
9.160176000000002
],
[
4.180128742849361,
2.4134016599471235,
2.298929370720002
],
[
2.7928950023079833,
0.010642359209309433,
2.298929370720001
],
[
1.4056612617666053,
2.413401659947124,
2.298929370720001
],
[
4.180128742849361,
2.4134016599471235,
6.861246629280002
],
[
2.7928950023079833,
0.010642359209309433,
6.86124662928
],
[
1.4056612617666053,
2.413401659947124,
6.861246629280001
],
[
2.7928950023079833,
3.2179108043748683,
4.580088000000002
],
[
4.18323723498693,
0.8097674373643444,
4.580088000000002
],
[
1.4025527696290367,
0.809767437364344,
4.580088000000001
]
] |
[
[
5.5857900046159665,
0,
1.5823255272622523e-15
],
[
-2.7928950023079837,
4.837436004231549,
3.4203099037349456e-16
],
[
0,
0,
9.160176
]
] |
[
73,
73,
73,
73,
46,
46,
46,
46,
46,
46,
46,
46,
46,
45,
45,
45
] |
[
1,
1,
1
] | -0.498404
| 0
| 0.013607
| 187
| 187
|
[
"Pd",
"Rh",
"Ta"
] |
mp-863737
|
mp-863737
|
Ho3In
|
# generated using pymatgen
data_Ho3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82451100
_cell_length_b 4.82451100
_cell_length_c 4.82451100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3In
_chemical_formula_sum 'Ho3 In1'
_cell_volume 112.29486641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ho Ho1 1 0.50000000 0.00000000 0.50000000 1
Ho Ho2 1 0.50000000 0.50000000 0.00000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ho3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82451100
_cell_length_b 4.82451100
_cell_length_c 4.82451100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3In
_chemical_formula_sum 'Ho3 In1'
_cell_volume 112.29486641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ho Ho1 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.50000000 0.00000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.477080488400299e-16,
2.4122555,
2.4122555
],
[
2.4122555,
0,
2.4122555
],
[
2.4122555,
2.4122555,
2.954160976800598e-16
],
[
0,
0,
0
]
] |
[
[
4.824511,
0,
2.954160976800598e-16
],
[
-2.954160976800598e-16,
4.824511,
2.954160976800598e-16
],
[
0,
0,
4.824511
]
] |
[
67,
67,
67,
49
] |
[
1,
1,
1
] | -0.257316
| 0
| 0.001816
| 221
| 221
|
[
"Ho",
"In"
] |
mp-1216634
|
mp-1216634
|
TiNb
|
# generated using pymatgen
data_TiNb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84206986
_cell_length_b 2.84206986
_cell_length_c 4.63939100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.52394141
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNb
_chemical_formula_sum 'Ti1 Nb1'
_cell_volume 35.31935135
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TiNb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27960400
_cell_length_b 4.64259000
_cell_length_c 4.63939100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNb
_chemical_formula_sum 'Ti2 Nb2'
_cell_volume 70.63870281
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0.9461240348255003,
1.339328157668859,
2.3196955
],
[
0,
0,
0
]
] |
[
[
2.84206986,
0,
1.7402658785010832e-16
],
[
-0.9498217903489994,
2.6786563153377183,
1.7402658785010832e-16
],
[
0,
0,
4.639391
]
] |
[
22,
41
] |
[
1,
1,
1
] | 0.034858
| 0
| 0.034858
| 65
| 65
|
[
"Nb",
"Ti"
] |
mp-7000
|
mp-7000
|
SiO2
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02150261
_cell_length_b 5.02150261
_cell_length_c 5.51057000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000802
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si3 O6'
_cell_volume 120.33570466
_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 0.52369500 0.52369500 0.00000000 1
Si Si1 1 0.00000000 0.47630500 0.66666700 1
Si Si2 1 0.47630500 0.00000000 0.33333300 1
O O3 1 0.25609400 0.41485400 0.79454300 1
O O4 1 0.58514600 0.84124000 0.12787600 1
O O5 1 0.15876000 0.74390600 0.46121000 1
O O6 1 0.41485400 0.25609400 0.20545700 1
O O7 1 0.74390600 0.15876000 0.53879000 1
O O8 1 0.84124000 0.58514600 0.87212400 1
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02150261
_cell_length_b 5.02150261
_cell_length_c 5.51057000
_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 120.33571444
_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 0.52369500 0.52369500 0.00000000 1.0
Si Si1 1 0.00000000 0.47630500 0.66666667 1.0
Si Si2 1 0.47630500 0.00000000 0.33333333 1.0
O O3 1 0.25609400 0.41485400 0.79454300 1.0
O O4 1 0.58514600 0.84124000 0.12787633 1.0
O O5 1 0.15876000 0.74390600 0.46120967 1.0
O O6 1 0.41485400 0.25609400 0.20545700 1.0
O O7 1 0.74390600 0.15876000 0.53879033 1.0
O O8 1 0.84124000 0.58514600 0.87212367 1.0
|
[
[
-0.11898448992037913,
4.348749001151568,
5.510570000000001
],
[
3.82561874592177,
2.0713308929934975,
1.8368566666666686
],
[
1.3148677452807165,
2.277418108158071,
3.673713333333335
],
[
3.336918638903993,
0.6904073914228228,
1.1321851804900005
],
[
1.4402019244817172,
1.113688526700909,
4.805900350680001
],
[
2.75513243853745,
2.5446530830278355,
2.9690400103000014
],
[
0.8261676382629404,
3.6583416097287453,
4.378384819510002
],
[
0.24438143789639696,
1.804095918123733,
2.5415299897000008
],
[
-1.070549076159336,
3.2350604744506595,
0.7046696493200004
]
] |
[
[
5.021502001282107,
0,
1.4224757456440475e-15
],
[
-2.5107510006410534,
4.348749001151568,
3.07478354912329e-16
],
[
0,
0,
5.51057
]
] |
[
14,
14,
14,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.256605
| 5.678
| 0.010574
| 152
| 152
|
[
"Si",
"O"
] |
mp-1224092
|
mp-1224092
|
In5AgSe8
|
# generated using pymatgen
data_In5AgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25985649
_cell_length_b 7.25985649
_cell_length_c 8.51025845
_cell_angle_alpha 89.71698251
_cell_angle_beta 90.28301749
_cell_angle_gamma 71.33329311
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5AgSe8
_chemical_formula_sum 'In5 Ag1 Se8'
_cell_volume 424.92763261
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01155700 0.01155700 0.50000000 1
In In1 1 0.48884200 0.48884200 0.00000000 1
In In2 1 0.49929400 0.49929400 0.50000000 1
In In3 1 0.01145900 0.48729800 0.75429500 1
In In4 1 0.48729800 0.01145900 0.24570500 1
Ag Ag5 1 0.00071700 0.00071700 0.00000000 1
Se Se6 1 0.61436100 0.11170900 0.98426800 1
Se Se7 1 0.11306000 0.62104300 0.48176600 1
Se Se8 1 0.11170900 0.61436100 0.01573200 1
Se Se9 1 0.62104300 0.11306000 0.51823400 1
Se Se10 1 0.11168900 0.16160700 0.25040900 1
Se Se11 1 0.61966500 0.64770100 0.75182200 1
Se Se12 1 0.16160700 0.11168900 0.74959100 1
Se Se13 1 0.64770100 0.61966500 0.24817800 1
|
# generated using pymatgen
data_In5AgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46598547
_cell_length_b 11.79615001
_cell_length_c 8.51025845
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.48539714
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5AgSe8
_chemical_formula_sum 'In10 Ag2 Se16'
_cell_volume 849.85526641
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.48844300 0.50000000 1.0
In In1 1 0.50000000 0.01115800 0.00000000 1.0
In In2 1 0.50000000 0.00070600 0.50000000 1.0
In In3 1 0.73791950 0.25062150 0.24570500 1.0
In In4 1 0.26208050 0.25062150 0.75429500 1.0
In In5 1 0.00000000 0.98844300 0.50000000 1.0
In In6 1 0.00000000 0.51115800 0.00000000 1.0
In In7 1 0.00000000 0.50070600 0.50000000 1.0
In In8 1 0.23791950 0.75062150 0.24570500 1.0
In In9 1 0.76208050 0.75062150 0.75429500 1.0
Ag Ag10 1 0.50000000 0.49928300 0.00000000 1.0
Ag Ag11 1 0.00000000 0.99928300 0.00000000 1.0
Se Se12 1 0.24867400 0.13696500 0.01573200 1.0
Se Se13 1 0.75399150 0.13294850 0.51823400 1.0
Se Se14 1 0.75132600 0.13696500 0.98426800 1.0
Se Se15 1 0.24600850 0.13294850 0.48176600 1.0
Se Se16 1 0.52495900 0.36335200 0.74959100 1.0
Se Se17 1 0.51401800 0.86631700 0.24817800 1.0
Se Se18 1 0.47504100 0.36335200 0.25040900 1.0
Se Se19 1 0.48598200 0.86631700 0.75182200 1.0
Se Se20 1 0.74867400 0.63696500 0.01573200 1.0
Se Se21 1 0.25399150 0.63294850 0.51823400 1.0
Se Se22 1 0.25132600 0.63696500 0.98426800 1.0
Se Se23 1 0.74600850 0.63294850 0.48176600 1.0
Se Se24 1 0.02495900 0.86335200 0.74959100 1.0
Se Se25 1 0.01401800 0.36631700 0.24817800 1.0
Se Se26 1 0.97504100 0.86335200 0.25040900 1.0
Se Se27 1 0.98598200 0.36631700 0.75182200 1.0
|
[
[
-2.213056119584637,
6.798312397668689,
4.290989772208755
],
[
2.3610435730952073,
3.515642043666182,
8.546118997208755
],
[
2.461211166855517,
3.4437552872417516,
4.290989772208755
],
[
1.240485397509942,
6.798986421982658,
6.472169791674772
],
[
-1.1082341848101673,
3.52626136551074,
2.109809752742738
],
[
-2.3169421429640638,
6.872867740152504,
0.03586054720875559
],
[
-0.0851717269039376,
2.6523475756564165,
8.39421023549778
],
[
2.447544840810492,
6.100195153375832,
4.1540302679842
],
[
2.395895599423597,
6.10948705998982,
0.18776930891973
],
[
-0.05983605816104203,
2.6063901219223893,
4.42794927643331
],
[
-0.8910398424568562,
6.109624615972263,
2.1686959422103724
],
[
3.8183313081493178,
2.6158677291126753,
6.435065461906199
],
[
-1.1374328117390191,
5.766298639394123,
6.41328360220714
],
[
3.6799468919708924,
2.4230417529248336,
2.14691408251131
]
] |
[
[
7.259767921672774,
0,
0.03586054720875397
],
[
-2.323813570894234,
6.877799122123066,
0.03586054720875559
],
[
0,
0,
8.51025845
]
] |
[
49,
49,
49,
49,
49,
47,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.762232
| 0.2236
| 0
| 5
| 5
|
[
"Ag",
"In",
"Se"
] |
mp-1223696
|
mp-1223696
|
InI2Br
|
# generated using pymatgen
data_InI2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23910100
_cell_length_b 7.36206482
_cell_length_c 8.41345047
_cell_angle_alpha 90.43234482
_cell_angle_beta 115.29189364
_cell_angle_gamma 119.40002454
_symmetry_Int_Tables_number 1
_chemical_formula_structural InI2Br
_chemical_formula_sum 'In2 I4 Br2'
_cell_volume 339.49733627
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58458400 0.29241200 0.87292500 1
In In1 1 0.24828700 0.62283700 0.87090300 1
I I2 1 0.44358600 0.03641300 0.11634900 1
I I3 1 0.10440500 0.22525000 0.63792400 1
I I4 1 0.75756500 0.53535200 0.63782400 1
I I5 1 0.42209100 0.88157600 0.64097200 1
Br Br6 1 0.67938200 0.64865900 0.08603700 1
Br Br7 1 0.05910000 0.40700100 0.08556600 1
|
# generated using pymatgen
data_InI2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23910100
_cell_length_b 7.36206482
_cell_length_c 8.41345047
_cell_angle_alpha 90.43234482
_cell_angle_beta 115.29189364
_cell_angle_gamma 119.40002454
_symmetry_Int_Tables_number 1
_chemical_formula_structural InI2Br
_chemical_formula_sum 'In2 I4 Br2'
_cell_volume 339.49733632
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58458400 0.29241200 0.87292500 1.0
In In1 1 0.24828700 0.62283700 0.87090300 1.0
I I2 1 0.44358600 0.03641300 0.11634900 1.0
I I3 1 0.10440500 0.22525000 0.63792400 1.0
I I4 1 0.75756500 0.53535200 0.63782400 1.0
I I5 1 0.42209100 0.88157600 0.64097200 1.0
Br Br6 1 0.67938200 0.64865900 0.08603700 1.0
Br Br7 1 0.05910000 0.40700100 0.08556600 1.0
|
[
[
2.6496950280012053,
1.8027506370543855,
5.520088608464694
],
[
-0.8808887354553867,
3.839855404467129,
6.52480685410925
],
[
2.756844344123978,
0.22448996261118334,
-0.395031646674941
],
[
-0.22293918113380962,
1.3886898656570192,
5.031729105624825
],
[
2.804422915339323,
3.3005012073661115,
2.993593234527535
],
[
-0.7843411299304066,
5.435008466177369,
4.038386004007455
],
[
1.8368124147710634,
3.9990507416968546,
-1.4133325276202422
],
[
-1.2507402639173288,
2.509203835792553,
0.5145132445005041
]
] |
[
[
6.545182526893075,
0,
-3.0927607372466723
],
[
-4.023480412226775,
6.165104841984547,
-0.05555244052038635
],
[
0,
0,
8.41345047
]
] |
[
49,
49,
53,
53,
53,
53,
35,
35
] |
[
1,
1,
1
] | -0.927788
| 1.785
| 0.007773
| 1
| 1
|
[
"Br",
"I",
"In"
] |
mp-1112889
|
mp-1112889
|
Cs2InBiCl6
|
# generated using pymatgen
data_Cs2InBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11515199
_cell_length_b 8.11515199
_cell_length_c 8.11515199
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2InBiCl6
_chemical_formula_sum 'Cs2 In1 Bi1 Cl6'
_cell_volume 377.89833308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76195400 0.23804600 0.23804600 1
Cl Cl5 1 0.23804600 0.23804600 0.76195400 1
Cl Cl6 1 0.23804600 0.76195400 0.76195400 1
Cl Cl7 1 0.23804600 0.76195400 0.23804600 1
Cl Cl8 1 0.76195400 0.23804600 0.76195400 1
Cl Cl9 1 0.76195400 0.76195400 0.23804600 1
|
# generated using pymatgen
data_Cs2InBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.47655800
_cell_length_b 11.47655800
_cell_length_c 11.47655800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2InBiCl6
_chemical_formula_sum 'Cs8 In4 Bi4 Cl24'
_cell_volume 1511.59333428
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In8 1 0.00000000 0.50000000 0.00000000 1.0
In In9 1 0.00000000 0.00000000 0.50000000 1.0
In In10 1 0.50000000 0.50000000 0.50000000 1.0
In In11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23804600 0.00000000 1.0
Cl Cl17 1 0.73804600 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76195400 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73804600 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26195400 1.0
Cl Cl21 1 0.76195400 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73804600 0.50000000 1.0
Cl Cl23 1 0.73804600 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26195400 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23804600 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76195400 1.0
Cl Cl27 1 0.76195400 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23804600 0.50000000 1.0
Cl Cl29 1 0.23804600 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76195400 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23804600 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76195400 1.0
Cl Cl33 1 0.26195400 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73804600 0.00000000 1.0
Cl Cl35 1 0.23804600 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26195400 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73804600 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26195400 1.0
Cl Cl39 1 0.26195400 0.50000000 0.00000000 1.0
|
[
[
2.342642592970614,
1.6564984633859594,
4.0575759950000005
],
[
7.027927778911841,
4.969495390157873,
12.172727985
],
[
4.685285185941227,
3.3129969267719157,
8.115151990000001
],
[
0,
0,
0
],
[
3.4579559903431787,
5.048702520683137,
5.989355465611541
],
[
2.2306267947451306,
1.5772913328606954,
8.11515199
],
[
5.912614381539275,
1.5772913328606948,
10.24094851438846
],
[
3.4579559903431787,
5.048702520683137,
10.24094851438846
],
[
5.912614381539275,
1.5772913328606954,
5.98935546561154
],
[
7.139943577137323,
5.048702520683137,
8.115151990000001
]
] |
[
[
7.02792777891184,
0,
4.0575759950000005
],
[
2.3426425929706136,
6.625993853543831,
4.0575759950000005
],
[
0,
0,
8.11515199
]
] |
[
55,
55,
49,
83,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.771611
| 1.7793
| 0.024267
| 225
| 225
|
[
"Bi",
"Cl",
"Cs",
"In"
] |
mp-1113738
|
mp-1113738
|
Rb2MnAgF6
|
# generated using pymatgen
data_Rb2MnAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20403000
_cell_length_b 6.20402949
_cell_length_c 6.20402971
_cell_angle_alpha 59.99999937
_cell_angle_beta 59.99999847
_cell_angle_gamma 59.99999729
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnAgF6
_chemical_formula_sum 'Rb2 Mn1 Ag1 F6'
_cell_volume 168.85215128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.22484900 0.77515100 0.22484900 1
F F5 1 0.77515100 0.77515100 0.22484900 1
F F6 1 0.77515100 0.22484900 0.77515100 1
F F7 1 0.77515100 0.22484900 0.22484900 1
F F8 1 0.22484900 0.77515100 0.77515100 1
F F9 1 0.22484900 0.22484900 0.77515100 1
|
# generated using pymatgen
data_Rb2MnAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77382288
_cell_length_b 8.77382288
_cell_length_c 8.77382288
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnAgF6
_chemical_formula_sum 'Rb8 Mn4 Ag4 F24'
_cell_volume 675.40860452
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn8 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn10 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.00000000 0.50000000 0.00000000 1.0
F F16 1 0.50000000 0.27515100 0.00000000 1.0
F F17 1 0.77515100 0.00000000 0.00000000 1.0
F F18 1 0.50000000 0.72484900 0.00000000 1.0
F F19 1 0.50000000 0.00000000 0.72484900 1.0
F F20 1 0.50000000 0.00000000 0.27515100 1.0
F F21 1 0.22484900 0.00000000 0.00000000 1.0
F F22 1 0.50000000 0.77515100 0.50000000 1.0
F F23 1 0.77515100 0.50000000 0.50000000 1.0
F F24 1 0.50000000 0.22484900 0.50000000 1.0
F F25 1 0.50000000 0.50000000 0.22484900 1.0
F F26 1 0.50000000 0.50000000 0.77515100 1.0
F F27 1 0.22484900 0.50000000 0.50000000 1.0
F F28 1 0.00000000 0.27515100 0.50000000 1.0
F F29 1 0.27515100 0.00000000 0.50000000 1.0
F F30 1 0.00000000 0.72484900 0.50000000 1.0
F F31 1 0.00000000 0.00000000 0.22484900 1.0
F F32 1 0.00000000 0.00000000 0.77515100 1.0
F F33 1 0.72484900 0.00000000 0.50000000 1.0
F F34 1 0.00000000 0.77515100 0.00000000 1.0
F F35 1 0.27515100 0.50000000 0.00000000 1.0
F F36 1 0.00000000 0.22484900 0.00000000 1.0
F F37 1 0.00000000 0.50000000 0.72484900 1.0
F F38 1 0.00000000 0.50000000 0.27515100 1.0
F F39 1 0.72484900 0.50000000 0.00000000 1.0
|
[
[
5.37284743917272,
3.799176748560022,
9.306043725856563
],
[
1.7909491463909064,
1.266392249520008,
3.1020145752855224
],
[
0,
0,
0
],
[
3.5818982927818133,
2.532784499040014,
6.204029150571043
],
[
2.596335396069383,
3.9265808744307327,
7.911074162399475
],
[
5.55302408709623,
3.9265808744307336,
6.204028963302299
],
[
4.567461189494243,
1.138988123649297,
4.49698413874261
],
[
2.596335396069383,
3.9265808744307327,
4.4969843255131865
],
[
4.567461189494242,
1.1389881236492962,
7.911073975628899
],
[
1.6107724984673957,
1.1389881236492958,
6.204029337839786
]
] |
[
[
5.372847438364474,
0,
3.1020142354363833
],
[
1.7909491471991508,
5.065568998080029,
3.1020145748328916
],
[
0,
0,
6.204029490872809
]
] |
[
37,
37,
25,
47,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.605428
| 0
| 0.020273
| 225
| 225
|
[
"Ag",
"F",
"Mn",
"Rb"
] |
mp-1219667
|
mp-1219667
|
PuGa
|
# generated using pymatgen
data_PuGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08814227
_cell_length_b 3.08814227
_cell_length_c 4.50750543
_cell_angle_alpha 89.94446009
_cell_angle_beta 90.05553991
_cell_angle_gamma 90.16556878
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuGa
_chemical_formula_sum 'Pu1 Ga1'
_cell_volume 42.98615884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_PuGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08814227
_cell_length_b 3.08814227
_cell_length_c 4.50750543
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuGa
_chemical_formula_sum 'Pu1 Ga1'
_cell_volume 42.98637851
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.5485308883417164,
1.5440639668755314,
2.2507592114934605
],
[
0,
0,
0
]
] |
[
[
3.0881408191171444,
0,
-0.0029935035065394413
],
[
0.008920957566288124,
3.0881279337510628,
-0.0029935035065394413
],
[
0,
0,
4.50750543
]
] |
[
94,
31
] |
[
1,
1,
1
] | -0.345922
| 0
| 0.021695
| 123
| 123
|
[
"Ga",
"Pu"
] |
mp-28160
|
mp-28160
|
Ca3C3Cl2
|
# generated using pymatgen
data_Ca3C3Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02627883
_cell_length_b 7.02627883
_cell_length_c 11.56697800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.10936501
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3C3Cl2
_chemical_formula_sum 'Ca6 C6 Cl4'
_cell_volume 301.68305802
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65678200 0.34321800 0.56091000 1
Ca Ca1 1 0.34321800 0.65678200 0.43909000 1
Ca Ca2 1 0.34321800 0.65678200 0.06091000 1
Ca Ca3 1 0.65678200 0.34321800 0.93909000 1
Ca Ca4 1 0.12127900 0.87872100 0.25000000 1
Ca Ca5 1 0.87872100 0.12127900 0.75000000 1
C C6 1 0.26728800 0.73271200 0.63514800 1
C C7 1 0.73271200 0.26728800 0.36485200 1
C C8 1 0.73271200 0.26728800 0.13514800 1
C C9 1 0.26728800 0.73271200 0.86485200 1
C C10 1 0.74217300 0.25782700 0.25000000 1
C C11 1 0.25782700 0.74217300 0.75000000 1
Cl Cl12 1 0.52899300 0.47100700 0.75000000 1
Cl Cl13 1 0.47100700 0.52899300 0.25000000 1
Cl Cl14 1 0.00000000 0.00000000 0.00000000 1
Cl Cl15 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ca3C3Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86051600
_cell_length_b 13.51187600
_cell_length_c 11.56697800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3C3Cl2
_chemical_formula_sum 'Ca12 C12 Cl8'
_cell_volume 603.36611597
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.34321800 0.06091000 1.0
Ca Ca1 1 0.50000000 0.15678200 0.93909000 1.0
Ca Ca2 1 0.50000000 0.15678200 0.56091000 1.0
Ca Ca3 1 0.00000000 0.34321800 0.43909000 1.0
Ca Ca4 1 0.50000000 0.37872100 0.75000000 1.0
Ca Ca5 1 0.00000000 0.12127900 0.25000000 1.0
Ca Ca6 1 0.50000000 0.84321800 0.06091000 1.0
Ca Ca7 1 0.00000000 0.65678200 0.93909000 1.0
Ca Ca8 1 0.00000000 0.65678200 0.56091000 1.0
Ca Ca9 1 0.50000000 0.84321800 0.43909000 1.0
Ca Ca10 1 0.00000000 0.87872100 0.75000000 1.0
Ca Ca11 1 0.50000000 0.62127900 0.25000000 1.0
C C12 1 0.50000000 0.23271200 0.13514800 1.0
C C13 1 0.00000000 0.26728800 0.86485200 1.0
C C14 1 0.00000000 0.26728800 0.63514800 1.0
C C15 1 0.50000000 0.23271200 0.36485200 1.0
C C16 1 0.00000000 0.25782700 0.75000000 1.0
C C17 1 0.50000000 0.24217300 0.25000000 1.0
C C18 1 0.00000000 0.73271200 0.13514800 1.0
C C19 1 0.50000000 0.76728800 0.86485200 1.0
C C20 1 0.50000000 0.76728800 0.63514800 1.0
C C21 1 0.00000000 0.73271200 0.36485200 1.0
C C22 1 0.50000000 0.75782700 0.75000000 1.0
C C23 1 0.00000000 0.74217300 0.25000000 1.0
Cl Cl24 1 0.00000000 0.47100700 0.25000000 1.0
Cl Cl25 1 0.50000000 0.02899300 0.75000000 1.0
Cl Cl26 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl27 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl28 1 0.50000000 0.97100700 0.25000000 1.0
Cl Cl29 1 0.00000000 0.52899300 0.75000000 1.0
Cl Cl30 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.0952198077231892e-15,
4.637519056486284,
5.07894437002
],
[
1.9302579999949006,
2.1184189428119518,
6.488033629980001
],
[
1.9302579999949006,
2.1184189428119518,
10.862433370020002
],
[
-1.0952198077231892e-15,
4.637519056486284,
0.7045446299800009
],
[
1.9302579999948994,
5.117231190064453,
8.675233500000001
],
[
3.8384091937166674e-17,
1.6387068092337818,
2.8917445000000015
],
[
1.9302579999949,
3.144375687385382,
4.220235057256002
],
[
-7.886551719301143e-16,
3.611562311912855,
7.346742942744002
],
[
-7.886551719301143e-16,
3.611562311912855,
10.003724057256001
],
[
1.9302579999949,
3.144375687385382,
1.5632539427440015
],
[
-9.675424525855116e-16,
3.483726453090132,
8.675233500000001
],
[
1.9302579999949,
3.272211546208103,
2.8917445000000024
],
[
-1.6528838281288009e-15,
6.364188178470928,
2.8917445000000024
],
[
1.9302579999949006,
0.39174982082730764,
8.675233500000001
],
[
0,
0,
0
],
[
0,
0,
5.783489
]
] |
[
[
3.860515999989802,
0,
1.0935951781467306e-15
],
[
-1.9302579999949026,
6.755937999298236,
4.3023549395381547e-16
],
[
0,
0,
11.566978
]
] |
[
20,
20,
20,
20,
20,
20,
6,
6,
6,
6,
6,
6,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.170948
| 1.3268
| 0
| 63
| 63
|
[
"C",
"Ca",
"Cl"
] |
mp-20815
|
mp-20815
|
SnPbF4
|
# generated using pymatgen
data_SnPbF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36847100
_cell_length_b 4.36847100
_cell_length_c 11.08537400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPbF4
_chemical_formula_sum 'Sn2 Pb2 F8'
_cell_volume 211.54816570
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.50000000 0.14284400 1
Sn Sn1 1 0.50000000 0.00000000 0.85715600 1
Pb Pb2 1 0.00000000 0.50000000 0.61891800 1
Pb Pb3 1 0.50000000 0.00000000 0.38108200 1
F F4 1 0.00000000 0.50000000 0.33424300 1
F F5 1 0.50000000 0.00000000 0.66575700 1
F F6 1 0.50000000 0.50000000 0.50000000 1
F F7 1 0.00000000 0.00000000 0.50000000 1
F F8 1 0.00000000 0.00000000 0.20140000 1
F F9 1 0.50000000 0.50000000 0.20140000 1
F F10 1 0.50000000 0.50000000 0.79860000 1
F F11 1 0.00000000 0.00000000 0.79860000 1
|
# generated using pymatgen
data_SnPbF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36847100
_cell_length_b 4.36847100
_cell_length_c 11.08537400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPbF4
_chemical_formula_sum 'Sn2 Pb2 F8'
_cell_volume 211.54816570
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.50000000 0.14284400 1.0
Sn Sn1 1 0.50000000 0.00000000 0.85715600 1.0
Pb Pb2 1 0.00000000 0.50000000 0.61891800 1.0
Pb Pb3 1 0.50000000 0.00000000 0.38108200 1.0
F F4 1 0.00000000 0.50000000 0.33424300 1.0
F F5 1 0.50000000 0.00000000 0.66575700 1.0
F F6 1 0.50000000 0.50000000 0.50000000 1.0
F F7 1 0.00000000 0.00000000 0.50000000 1.0
F F8 1 0.00000000 0.00000000 0.20140000 1.0
F F9 1 0.50000000 0.50000000 0.20140000 1.0
F F10 1 0.50000000 0.50000000 0.79860000 1.0
F F11 1 0.00000000 0.00000000 0.79860000 1.0
|
[
[
-1.3374585068295094e-16,
2.1842355,
1.5834791636560002
],
[
2.1842355,
0,
9.501894836344
],
[
-1.3374585068295094e-16,
2.1842355,
6.860937505332
],
[
2.1842355,
0,
4.224436494668
],
[
-1.3374585068295094e-16,
2.1842355,
3.705208661882
],
[
2.1842355,
0,
7.380165338118
],
[
2.1842355,
2.1842355,
5.542687
],
[
0,
0,
5.542687
],
[
0,
0,
2.2325943236
],
[
2.1842355,
2.1842355,
2.2325943236000003
],
[
2.1842355,
2.1842355,
8.852779676399999
],
[
0,
0,
8.852779676399999
]
] |
[
[
4.368471,
0,
2.674917013659019e-16
],
[
-2.674917013659019e-16,
4.368471,
2.674917013659019e-16
],
[
0,
0,
11.085374
]
] |
[
50,
50,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.594273
| 3.4455
| 0.031753
| 129
| 129
|
[
"F",
"Pb",
"Sn"
] |
mp-27785
|
mp-27785
|
TiBr2
|
# generated using pymatgen
data_TiBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49886837
_cell_length_b 3.49886837
_cell_length_c 7.06801400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000700
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBr2
_chemical_formula_sum 'Ti1 Br2'
_cell_volume 74.93474104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Br Br1 1 0.33333300 0.66666700 0.23932100 1
Br Br2 1 0.66666700 0.33333300 0.76067900 1
|
# generated using pymatgen
data_TiBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49886837
_cell_length_b 3.49886837
_cell_length_c 7.06801400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBr2
_chemical_formula_sum 'Ti1 Br2'
_cell_volume 74.93474632
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Br Br1 1 0.33333333 0.66666667 0.23932100 1.0
Br Br2 1 0.66666667 0.33333333 0.76067900 1.0
|
[
[
0,
0,
0
],
[
1.7494339999011785,
1.0100363332615654,
5.376489821506
],
[
5.550277274670247e-16,
2.0200726665231308,
1.6915241784939996
]
] |
[
[
3.498867999802356,
0,
9.911486375308017e-16
],
[
-1.7494339999011785,
3.030108999784697,
2.1424389749792085e-16
],
[
0,
0,
7.068014
]
] |
[
22,
35,
35
] |
[
1,
1,
1
] | -1.393769
| 0
| 0.073445
| 164
| 164
|
[
"Ti",
"Br"
] |
mvc-10337
|
mvc-10337
|
CaHoV2O6
|
# generated using pymatgen
data_CaHoV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58104300
_cell_length_b 5.34993000
_cell_length_c 9.27197990
_cell_angle_alpha 55.50744720
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHoV2O6
_chemical_formula_sum 'Ca2 Ho2 V4 O12'
_cell_volume 228.17520832
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69684100 0.26537100 0.24845700 1
Ca Ca1 1 0.30315900 0.26537100 0.74845700 1
Ho Ho2 1 0.18372400 0.72726300 0.25113500 1
Ho Ho3 1 0.81627600 0.72726300 0.75113500 1
V V4 1 0.74650400 0.00148000 0.00005700 1
V V5 1 0.74622500 0.49916600 0.50010300 1
V V6 1 0.25349600 0.00148000 0.50005700 1
V V7 1 0.25377500 0.49916600 0.00010300 1
O O8 1 0.72009800 0.12723600 0.76133800 1
O O9 1 0.44622900 0.75519300 0.05561200 1
O O10 1 0.44305500 0.35850700 0.44700700 1
O O11 1 0.95922400 0.65761100 0.04969700 1
O O12 1 0.96091800 0.25830700 0.44771100 1
O O13 1 0.21571000 0.84987600 0.73887500 1
O O14 1 0.27990200 0.12723600 0.26133800 1
O O15 1 0.55377100 0.75519300 0.55561200 1
O O16 1 0.55694500 0.35850700 0.94700700 1
O O17 1 0.03908200 0.25830700 0.94771100 1
O O18 1 0.04077600 0.65761100 0.54969700 1
O O19 1 0.78429000 0.84987600 0.23887500 1
|
# generated using pymatgen
data_CaHoV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34993000
_cell_length_b 5.58104300
_cell_length_c 9.27197990
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.49255280
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHoV2O6
_chemical_formula_sum 'Ca2 Ho2 V4 O12'
_cell_volume 228.17520828
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73462900 0.30315900 0.24845700 1.0
Ca Ca1 1 0.73462900 0.69684100 0.74845700 1.0
Ho Ho2 1 0.27273700 0.81627600 0.25113500 1.0
Ho Ho3 1 0.27273700 0.18372400 0.75113500 1.0
V V4 1 0.99852000 0.25349600 0.00005700 1.0
V V5 1 0.50083400 0.25377500 0.50010300 1.0
V V6 1 0.99852000 0.74650400 0.50005700 1.0
V V7 1 0.50083400 0.74622500 0.00010300 1.0
O O8 1 0.87276400 0.27990200 0.76133800 1.0
O O9 1 0.24480700 0.55377100 0.05561200 1.0
O O10 1 0.64149300 0.55694500 0.44700700 1.0
O O11 1 0.34238900 0.04077600 0.04969700 1.0
O O12 1 0.74169300 0.03908200 0.44771100 1.0
O O13 1 0.15012400 0.78429000 0.73887500 1.0
O O14 1 0.87276400 0.72009800 0.26133800 1.0
O O15 1 0.24480700 0.44622900 0.55561200 1.0
O O16 1 0.64149300 0.44305500 0.94700700 1.0
O O17 1 0.74169300 0.96091800 0.94771100 1.0
O O18 1 0.34238900 0.95922400 0.54969700 1.0
O O19 1 0.15012400 0.21571000 0.23887500 1.0
|
[
[
2.600766985093904,
1.6919434148369992,
5.709982682605106
],
[
5.275506568095294,
3.8890995851630006,
1.8539523877505242
],
[
0.11555944894399127,
4.5556714558680005,
5.721781351785216
],
[
2.7902990319453824,
1.0253715441319995,
1.8657510569306348
],
[
5.341257016524636,
1.4147720763279998,
7.572826599539639
],
[
0.0039104692703481455,
1.416329187325,
3.8204660588871113
],
[
2.666517433523244,
4.166270923672,
3.786248859729383
],
[
2.6786500522717387,
4.164713812675001,
7.607043798697368
],
[
0.596071065551026,
1.5621450977859999,
1.81626129837081
],
[
1.012094710811896,
3.090619763153,
7.204447240489445
],
[
1.0403988050792166,
3.108333993635,
4.2128011952930615
],
[
1.5657497560556866,
0.22757260936799958,
7.242465135925065
],
[
1.5726505841798297,
0.21811832252599972,
4.200510547819968
],
[
2.199967957539479,
4.377156214469999,
1.9671137292424334
],
[
3.2708106485524167,
4.018897902214,
5.602839038181067
],
[
3.686834293813287,
2.490423236847,
3.3484169456348645
],
[
3.7151383880806077,
2.472709006365,
0.3567709004384796
],
[
4.24739016718122,
5.362924677474,
0.3444802529653861
],
[
4.240489339057077,
5.353470390632,
3.3864348410704843
],
[
4.874707540540869,
1.2038867855299997,
5.753691469052688
]
] |
[
[
5.349479166002782,
0,
-0.06945255504432507
],
[
-3.417403222926871e-16,
5.581043,
3.417403222926871e-16
],
[
0,
0,
7.642608034664837
]
] |
[
20,
20,
67,
67,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.122796
| 1.0773
| 0
| 7
| 7
|
[
"Ca",
"Ho",
"O",
"V"
] |
mp-30763
|
mp-30763
|
LiPd2Pb
|
# generated using pymatgen
data_LiPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59649955
_cell_length_b 4.59649955
_cell_length_c 4.59649955
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPd2Pb
_chemical_formula_sum 'Li1 Pd2 Pb1'
_cell_volume 68.66993991
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Pd Pd1 1 0.25000000 0.25000000 0.25000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50043200
_cell_length_b 6.50043200
_cell_length_c 6.50043200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPd2Pb
_chemical_formula_sum 'Li4 Pd8 Pb4'
_cell_volume 274.67976003
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd4 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd5 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd6 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd7 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd8 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.25000000 1.0
Pb Pb12 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.653790252522495,
1.8765130834054145,
4.596499549999999
],
[
3.9806853787837415,
2.8147696251081227,
6.894749324999999
],
[
1.326895126261247,
0.9382565417027072,
2.2982497749999995
],
[
0,
0,
0
]
] |
[
[
3.9806853787837406,
0,
2.2982497749999995
],
[
1.3268951262612478,
3.7530261668108307,
2.2982497749999995
],
[
0,
0,
4.59649955
]
] |
[
3,
46,
46,
82
] |
[
1,
1,
1
] | -0.421529
| 0
| 0
| 225
| 225
|
[
"Li",
"Pd",
"Pb"
] |
mp-971922
|
mp-971922
|
DyYAl2
|
# generated using pymatgen
data_DyYAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09254768
_cell_length_b 5.09254768
_cell_length_c 5.09254768
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyYAl2
_chemical_formula_sum 'Dy1 Y1 Al2'
_cell_volume 93.38783654
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.75000000 0.75000000 0.75000000 1
Al Al3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_DyYAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20195000
_cell_length_b 7.20195000
_cell_length_c 7.20195000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyYAl2
_chemical_formula_sum 'Dy4 Y4 Al8'
_cell_volume 373.55134553
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Al Al8 1 0.75000000 0.25000000 0.25000000 1.0
Al Al9 1 0.75000000 0.25000000 0.75000000 1.0
Al Al10 1 0.75000000 0.75000000 0.75000000 1.0
Al Al11 1 0.75000000 0.75000000 0.25000000 1.0
Al Al12 1 0.25000000 0.25000000 0.75000000 1.0
Al Al13 1 0.25000000 0.25000000 0.25000000 1.0
Al Al14 1 0.25000000 0.75000000 0.25000000 1.0
Al Al15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.9401837739090033,
2.0790238844657116,
5.09254768
],
[
0,
0,
0
],
[
1.4700918869545017,
1.0395119422328558,
2.5462738400000005
],
[
4.410275660863505,
3.1185358266985674,
7.63882152
]
] |
[
[
4.410275660863506,
0,
2.5462738400000005
],
[
1.470091886954501,
4.158047768931423,
2.54627384
],
[
0,
0,
5.092547679999999
]
] |
[
66,
39,
13,
13
] |
[
1,
1,
1
] | -0.405013
| 0
| 0.014309
| 225
| 225
|
[
"Dy",
"Y",
"Al"
] |
mp-998604
|
mp-998604
|
RbPbCl3
|
# generated using pymatgen
data_RbPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54561361
_cell_length_b 7.54561361
_cell_length_c 10.75373700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.61863659
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPbCl3
_chemical_formula_sum 'Rb2 Pb2 Cl6'
_cell_volume 336.88087167
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74780800 0.25219200 0.75000000 1
Rb Rb1 1 0.25219200 0.74780800 0.25000000 1
Pb Pb2 1 0.00000000 0.00000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.63250300 0.36749700 0.44393100 1
Cl Cl5 1 0.36749700 0.63250300 0.94393100 1
Cl Cl6 1 0.63250300 0.36749700 0.05606900 1
Cl Cl7 1 0.36749700 0.63250300 0.55606900 1
Cl Cl8 1 0.07490800 0.92509200 0.75000000 1
Cl Cl9 1 0.92509200 0.07490800 0.25000000 1
|
# generated using pymatgen
data_RbPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33427200
_cell_length_b 14.45542200
_cell_length_c 10.75373700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPbCl3
_chemical_formula_sum 'Rb4 Pb4 Cl12'
_cell_volume 673.76174339
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25219200 0.25000000 1.0
Rb Rb1 1 0.50000000 0.24780800 0.75000000 1.0
Rb Rb2 1 0.50000000 0.75219200 0.25000000 1.0
Rb Rb3 1 0.00000000 0.74780800 0.75000000 1.0
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb5 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb6 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb7 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl8 1 0.00000000 0.36749700 0.94393100 1.0
Cl Cl9 1 0.50000000 0.13250300 0.44393100 1.0
Cl Cl10 1 0.00000000 0.36749700 0.55606900 1.0
Cl Cl11 1 0.50000000 0.13250300 0.05606900 1.0
Cl Cl12 1 0.50000000 0.42509200 0.25000000 1.0
Cl Cl13 1 0.00000000 0.07490800 0.75000000 1.0
Cl Cl14 1 0.50000000 0.86749700 0.94393100 1.0
Cl Cl15 1 0.00000000 0.63250300 0.44393100 1.0
Cl Cl16 1 0.50000000 0.86749700 0.55606900 1.0
Cl Cl17 1 0.00000000 0.63250300 0.05606900 1.0
Cl Cl18 1 0.00000000 0.92509200 0.25000000 1.0
Cl Cl19 1 0.50000000 0.57490800 0.75000000 1.0
|
[
[
-2.044536518953956e-15,
3.6455417853581813,
2.6884342499999994
],
[
2.167135999959097,
3.582169215304372,
8.06530275
],
[
0,
0,
5.3768685
],
[
0,
0,
0
],
[
-2.339825035224626e-15,
5.312324219220972,
5.979819779853
],
[
2.167135999959098,
1.9153867814415808,
0.6029512798530012
],
[
-2.339825035224626e-15,
5.312324219220972,
10.150785720146999
],
[
2.167135999959098,
1.9153867814415808,
4.773917220146999
],
[
2.1671359999590964,
6.144884249387293,
2.6884342500000002
],
[
-4.633329231203642e-16,
1.0828267512752607,
8.065302749999999
]
] |
[
[
4.334271999918197,
0,
1.2277993304261524e-15
],
[
-2.1671359999591018,
7.227711000662554,
4.620355777544602e-16
],
[
0,
0,
10.753737
]
] |
[
37,
37,
82,
82,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.866762
| 3.2997
| 0
| 63
| 63
|
[
"Cl",
"Pb",
"Rb"
] |
mp-1173486
|
mp-1173486
|
SmBO3
|
# generated using pymatgen
data_SmBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29852900
_cell_length_b 8.03537732
_cell_length_c 8.86876500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 122.34055353
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmBO3
_chemical_formula_sum 'Sm4 B4 O12'
_cell_volume 258.81298776
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.50000000 0.00000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
Sm Sm2 1 0.00000000 0.00000000 0.50000000 1
Sm Sm3 1 0.00000000 0.50000000 0.50000000 1
B B4 1 0.30203800 0.86919800 0.25000000 1
B B5 1 0.56364300 0.63080200 0.75000000 1
B B6 1 0.43635700 0.36919800 0.25000000 1
B B7 1 0.69796200 0.13080200 0.75000000 1
O O8 1 0.38628000 0.82628300 0.10891400 1
O O9 1 0.38628000 0.82628300 0.39108600 1
O O10 1 0.18422000 0.53046500 0.75000000 1
O O11 1 0.87671000 0.03046500 0.75000000 1
O O12 1 0.73371300 0.67371700 0.60891400 1
O O13 1 0.73371300 0.67371700 0.89108600 1
O O14 1 0.26628700 0.32628300 0.39108600 1
O O15 1 0.26628700 0.32628300 0.10891400 1
O O16 1 0.12329000 0.96953500 0.25000000 1
O O17 1 0.81578000 0.46953500 0.25000000 1
O O18 1 0.61372000 0.17371700 0.89108600 1
O O19 1 0.61372000 0.17371700 0.60891400 1
|
# generated using pymatgen
data_SmBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29852900
_cell_length_b 6.78895700
_cell_length_c 8.86876500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmBO3
_chemical_formula_sum 'Sm4 B4 O12'
_cell_volume 258.81298768
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm2 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.50000000 1.0
B B4 1 0.43284000 0.86919800 0.25000000 1.0
B B5 1 0.93284000 0.63080200 0.75000000 1.0
B B6 1 0.06716000 0.36919800 0.25000000 1.0
B B7 1 0.56716000 0.13080200 0.75000000 1.0
O O8 1 0.55999700 0.82628300 0.10891400 1.0
O O9 1 0.55999700 0.82628300 0.39108600 1.0
O O10 1 0.65375500 0.53046500 0.75000000 1.0
O O11 1 0.84624500 0.03046500 0.75000000 1.0
O O12 1 0.05999700 0.67371700 0.60891400 1.0
O O13 1 0.05999700 0.67371700 0.89108600 1.0
O O14 1 0.94000300 0.32628300 0.39108600 1.0
O O15 1 0.94000300 0.32628300 0.10891400 1.0
O O16 1 0.15375500 0.96953500 0.25000000 1.0
O O17 1 0.34624500 0.46953500 0.25000000 1.0
O O18 1 0.44000300 0.17371700 0.89108600 1.0
O O19 1 0.44000300 0.17371700 0.60891400 1.0
|
[
[
2.1492645004174156,
3.394478498904746,
1.0931819931610301e-15
],
[
0,
0,
0
],
[
0,
0,
4.4343825
],
[
2.1492645004174156,
3.394478498904746,
4.434382500000001
],
[
1.8605752930856336,
5.900947844582014,
2.2171912500000013
],
[
4.009844091415613,
4.282487652132223,
6.651573750000002
],
[
0.28868490941921754,
2.506469345677269,
2.217191250000001
],
[
2.4379537077491973,
0.8880091532274771,
6.65157375
],
[
2.407163345102807,
5.60959975502102,
0.9659326712100017
],
[
2.407163345102807,
5.60959975502102,
3.4684498287900016
],
[
2.810184826837849,
3.601304073843012,
6.65157375
],
[
3.637608673630433,
0.20682557493826617,
6.65157375
],
[
0.2578945464464392,
4.573835741693217,
5.400315171210001
],
[
0.2578945464464392,
4.573835741693217,
7.9028323287900015
],
[
4.040634454388391,
2.2151212561162743,
3.4684498287900003
],
[
4.040634454388391,
2.2151212561162743,
0.9659326712100007
],
[
0.6609203272043975,
6.582131422871225,
2.2171912500000017
],
[
1.488344173996982,
3.1876529239664797,
2.217191250000001
],
[
1.8913656557320242,
1.1793572427884715,
7.902832328790001
],
[
1.8913656557320242,
1.1793572427884715,
5.40031517121
]
] |
[
[
4.298529,
0,
2.632089890446037e-16
],
[
8.3483062243034e-10,
6.788956997809492,
1.9231549972774564e-15
],
[
0,
0,
8.868765
]
] |
[
62,
62,
62,
62,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.451782
| 4.6744
| 0.036508
| 62
| 62
|
[
"B",
"O",
"Sm"
] |
mp-19929
|
mp-19929
|
MgInNi2
|
# generated using pymatgen
data_MgInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36927785
_cell_length_b 4.36927785
_cell_length_c 4.36927785
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgInNi2
_chemical_formula_sum 'Mg1 In1 Ni2'
_cell_volume 58.98125280
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.25000000 0.25000000 0.25000000 1
Ni Ni3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_MgInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17909199
_cell_length_b 6.17909199
_cell_length_c 6.17909199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgInNi2
_chemical_formula_sum 'Mg4 In4 Ni8'
_cell_volume 235.92501041
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni9 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni10 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni12 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni13 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni14 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.5226037428617687,
1.7837502128241223,
4.369277849999999
],
[
0,
0,
0
],
[
3.7839056142926535,
2.6756253192361843,
6.553916775
],
[
1.2613018714308841,
0.8918751064120601,
2.1846389249999985
]
] |
[
[
3.7839056142926535,
0,
2.1846389250000002
],
[
1.2613018714308846,
3.5675004256482454,
2.1846389250000002
],
[
0,
0,
4.36927785
]
] |
[
12,
49,
28,
28
] |
[
1,
1,
1
] | -0.196308
| 0
| 0
| 225
| 225
|
[
"Mg",
"In",
"Ni"
] |
mp-29946
|
mp-29946
|
IO2F
|
# generated using pymatgen
data_IO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62821700
_cell_length_b 5.77842200
_cell_length_c 7.96609800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IO2F
_chemical_formula_sum 'I4 O8 F4'
_cell_volume 259.07513541
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.30328800 0.39494000 0.66153000 1
I I1 1 0.80328800 0.10506000 0.33847000 1
I I2 1 0.69671200 0.89494000 0.83847000 1
I I3 1 0.19671200 0.60506000 0.16153000 1
O O4 1 0.40773600 0.33802000 0.45281500 1
O O5 1 0.90773600 0.16198000 0.54718500 1
O O6 1 0.59226400 0.83802000 0.04718500 1
O O7 1 0.09226400 0.66198000 0.95281500 1
O O8 1 0.56001500 0.55824600 0.74148700 1
O O9 1 0.93998500 0.44175400 0.24148700 1
O O10 1 0.43998500 0.05824600 0.75851300 1
O O11 1 0.06001500 0.94175400 0.25851300 1
F F12 1 0.36721400 0.32946200 0.08754600 1
F F13 1 0.63278600 0.82946200 0.41245400 1
F F14 1 0.86721400 0.17053800 0.91245400 1
F F15 1 0.13278600 0.67053800 0.58754600 1
|
# generated using pymatgen
data_IO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62821700
_cell_length_b 5.77842200
_cell_length_c 7.96609800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IO2F
_chemical_formula_sum 'I4 O8 F4'
_cell_volume 259.07513541
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.30328800 0.39494000 0.66153000 1.0
I I1 1 0.80328800 0.10506000 0.33847000 1.0
I I2 1 0.69671200 0.89494000 0.83847000 1.0
I I3 1 0.19671200 0.60506000 0.16153000 1.0
O O4 1 0.40773600 0.33802000 0.45281500 1.0
O O5 1 0.90773600 0.16198000 0.54718500 1.0
O O6 1 0.59226400 0.83802000 0.04718500 1.0
O O7 1 0.09226400 0.66198000 0.95281500 1.0
O O8 1 0.56001500 0.55824600 0.74148700 1.0
O O9 1 0.93998500 0.44175400 0.24148700 1.0
O O10 1 0.43998500 0.05824600 0.75851300 1.0
O O11 1 0.06001500 0.94175400 0.25851300 1.0
F F12 1 0.36721400 0.32946200 0.08754600 1.0
F F13 1 0.63278600 0.82946200 0.41245400 1.0
F F14 1 0.86721400 0.17053800 0.91245400 1.0
F F15 1 0.13278600 0.67053800 0.58754600 1.0
|
[
[
1.7069706774959998,
2.28212998468,
5.2698128099399995
],
[
4.521079177496,
0.60708101532,
2.6962851900600002
],
[
3.9212463225039995,
5.17134098468,
6.6793341900600005
],
[
1.1071378225039998,
3.4962920153200003,
1.2867638099400003
],
[
2.294826686712,
1.9532222044399998,
3.60716866587
],
[
5.108935186712,
0.93598879556,
4.358929334130001
],
[
3.3333903132879996,
4.84243320444,
0.3758803341300005
],
[
0.5192818132879998,
3.82519979556,
7.59021766587
],
[
3.1518859432550004,
3.225780967812,
5.9067581077260005
],
[
5.290439556745,
2.5526410321879998,
1.9237091077260005
],
[
2.4763310567450003,
0.336569967812,
6.0423888922739994
],
[
0.3377774432549997,
5.441852032188,
2.059339892274
],
[
2.066760077438,
1.9037704689639998,
0.6974000155080002
],
[
3.5614569225619994,
4.792981468964,
3.2856489844920005
],
[
4.880868577438,
0.9854405310359999,
7.268697984492
],
[
0.7473484225619997,
3.8746515310359997,
4.6804490155080005
]
] |
[
[
5.628217,
0,
3.4462889669783593e-16
],
[
-3.5382630032113236e-16,
5.778422,
3.5382630032113236e-16
],
[
0,
0,
7.966098
]
] |
[
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.136007
| 2.9217
| 0
| 19
| 19
|
[
"F",
"I",
"O"
] |
mp-1238847
|
mp-1238847
|
Na(CrS2)2
|
# generated using pymatgen
data_Na(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38705737
_cell_length_b 7.38705737
_cell_length_c 5.63204082
_cell_angle_alpha 72.40560559
_cell_angle_beta 72.40560559
_cell_angle_gamma 26.44711787
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(CrS2)2
_chemical_formula_sum 'Na1 Cr2 S4'
_cell_volume 130.11143475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr1 1 0.75311300 0.75311300 0.20347300 1
Cr Cr2 1 0.24688700 0.24688700 0.79652700 1
S S3 1 0.35922900 0.35922900 0.00059700 1
S S4 1 0.64077100 0.64077100 0.99940300 1
S S5 1 0.83688700 0.83688700 0.51583700 1
S S6 1 0.16311300 0.16311300 0.48416300 1
|
# generated using pymatgen
data_Na(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.38237801
_cell_length_b 3.37959600
_cell_length_c 5.63204082
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.08995750
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(CrS2)2
_chemical_formula_sum 'Na2 Cr4 S8'
_cell_volume 260.22287000
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.50000000 1.0
Na Na1 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr2 1 0.74688700 0.50000000 0.20347300 1.0
Cr Cr3 1 0.75311300 0.00000000 0.79652700 1.0
Cr Cr4 1 0.24688700 0.00000000 0.20347300 1.0
Cr Cr5 1 0.25311300 0.50000000 0.79652700 1.0
S S6 1 0.64077100 0.00000000 0.00059700 1.0
S S7 1 0.85922900 0.50000000 0.99940300 1.0
S S8 1 0.66311300 0.50000000 0.51583700 1.0
S S9 1 0.83688700 0.00000000 0.48416300 1.0
S S10 1 0.14077100 0.50000000 0.00059700 1.0
S S11 1 0.35922900 0.00000000 0.99940300 1.0
S S12 1 0.16311300 0.00000000 0.51583700 1.0
S S13 1 0.33688700 0.50000000 0.48416300 1.0
|
[
[
1.4449724047568617,
2.6768250018937954,
-1.2377604340972714
],
[
0.7308571823275313,
1.0893232272206728,
3.110272429476199
],
[
2.159087627186192,
4.264326776566918,
1.8012640723292568
],
[
2.107888645643596,
0.003196129052261217,
1.5833791222189435
],
[
0.7820561638701274,
5.350453874735329,
3.328157379586511
],
[
0.330283520921765,
2.7616107570037793,
1.4055710936051566
],
[
2.559661288591958,
2.592039246783812,
3.5059654082002996
]
] |
[
[
3.289985767295011,
0,
-0.7730865325478437
],
[
-0.40004095778128745,
5.353650003787592,
-1.7024343356466998
],
[
0,
0,
7.38705737
]
] |
[
11,
24,
24,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.038741
| 0
| 0.045577
| 12
| 12
|
[
"Cr",
"Na",
"S"
] |
mp-1101049
|
mp-1101049
|
Ti5TlS8
|
# generated using pymatgen
data_Ti5TlS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51277490
_cell_length_b 8.83031792
_cell_length_c 9.10345657
_cell_angle_alpha 104.05356426
_cell_angle_beta 101.04141887
_cell_angle_gamma 90.25229279
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5TlS8
_chemical_formula_sum 'Ti5 Tl1 S8'
_cell_volume 268.47223675
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20686600 0.84646400 0.41879200 1
Ti Ti1 1 0.84419000 0.50462000 0.67931500 1
Ti Ti2 1 0.15581000 0.49538000 0.32068500 1
Ti Ti3 1 0.79313400 0.15353600 0.58120800 1
Ti Ti4 1 0.50000000 0.50000000 0.00000000 1
Tl Tl5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.07545400 0.66610700 0.15137800 1
S S7 1 0.33719900 0.00850000 0.67519500 1
S S8 1 0.41767500 0.67045400 0.82323200 1
S S9 1 0.73717100 0.66674700 0.48077600 1
S S10 1 0.26282900 0.33325300 0.51922400 1
S S11 1 0.58232500 0.32954600 0.17676800 1
S S12 1 0.66280100 0.99150000 0.32480500 1
S S13 1 0.92454600 0.33389300 0.84862200 1
|
# generated using pymatgen
data_Ti5TlS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.86990347
_cell_length_b 3.51277490
_cell_length_c 8.83031792
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.37539999
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5TlS8
_chemical_formula_sum 'Ti10 Tl2 S16'
_cell_volume 536.94971374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20939600 0.00000000 0.84646400 1.0
Ti Ti1 1 0.33965750 0.50000000 0.50462000 1.0
Ti Ti2 1 0.16034250 0.00000000 0.49538000 1.0
Ti Ti3 1 0.29060400 0.50000000 0.15353600 1.0
Ti Ti4 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti5 1 0.70939600 0.50000000 0.84646400 1.0
Ti Ti6 1 0.83965750 0.00000000 0.50462000 1.0
Ti Ti7 1 0.66034250 0.50000000 0.49538000 1.0
Ti Ti8 1 0.79060400 0.00000000 0.15353600 1.0
Ti Ti9 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
S S12 1 0.07568900 0.00000000 0.66610700 1.0
S S13 1 0.33759750 0.00000000 0.00850000 1.0
S S14 1 0.41161600 0.00000000 0.67045400 1.0
S S15 1 0.24038800 0.50000000 0.66674700 1.0
S S16 1 0.25961200 0.00000000 0.33325300 1.0
S S17 1 0.08838400 0.50000000 0.32954600 1.0
S S18 1 0.16240250 0.50000000 0.99150000 1.0
S S19 1 0.42431100 0.50000000 0.33389300 1.0
S S20 1 0.57568900 0.50000000 0.66610700 1.0
S S21 1 0.83759750 0.50000000 0.00850000 1.0
S S22 1 0.91161600 0.50000000 0.67045400 1.0
S S23 1 0.74038800 0.00000000 0.66674700 1.0
S S24 1 0.75961200 0.50000000 0.33325300 1.0
S S25 1 0.58838400 0.00000000 0.32954600 1.0
S S26 1 0.66240250 0.00000000 0.99150000 1.0
S S27 1 0.92431100 0.00000000 0.33389300 1.0
|
[
[
0.3255195629216986,
7.240453926113137,
1.8582475008809134
],
[
2.6794268166945865,
4.316400768603521,
4.534141368628694
],
[
0.3102969053738296,
4.2373639823051255,
1.7522972897397255
],
[
2.6642041591467174,
1.31331082479551,
4.428191157487506
],
[
1.494861861034208,
4.276882375454323,
-1.4085089558157904
],
[
0,
0,
0
],
[
-0.04494791977701414,
5.697722576933506,
-0.10100365079674756
],
[
1.1586845945864392,
0.0727070003827235,
5.901527645109022
],
[
1.1329534574842244,
5.734905792305706,
5.77563583372317
],
[
2.2361936611689055,
5.7031969863740875,
2.451106632253555
],
[
0.7535300608995105,
2.8505677645345595,
3.8353320261148647
],
[
1.8567702645841913,
2.8188589586029407,
0.5108028246452498
],
[
1.8310391274819768,
8.481057750525924,
0.3849110132593973
],
[
3.03467164184543,
2.8560421739751405,
6.387442309165167
]
] |
[
[
3.4477498956457353,
0,
-0.6727615886365933
],
[
-0.45802617357731934,
8.553764750908647,
-2.1442563229949876
],
[
0,
0,
9.10345657
]
] |
[
22,
22,
22,
22,
22,
81,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.600158
| 0
| 0
| 12
| 12
|
[
"S",
"Ti",
"Tl"
] |
mp-1111692
|
mp-1111692
|
K3TiF6
|
# generated using pymatgen
data_K3TiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36646136
_cell_length_b 6.36646136
_cell_length_c 6.36646136
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3TiF6
_chemical_formula_sum 'K3 Ti1 F6'
_cell_volume 182.46489641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.22074600 0.22074600 0.77925400 1
F F5 1 0.22074600 0.77925400 0.77925400 1
F F6 1 0.77925400 0.77925400 0.22074600 1
F F7 1 0.22074600 0.77925400 0.22074600 1
F F8 1 0.77925400 0.22074600 0.77925400 1
F F9 1 0.77925400 0.22074600 0.22074600 1
|
# generated using pymatgen
data_K3TiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00353600
_cell_length_b 9.00353600
_cell_length_c 9.00353600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3TiF6
_chemical_formula_sum 'K12 Ti4 F24'
_cell_volume 729.85958554
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.00000000 0.50000000 0.00000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.75000000 0.75000000 0.75000000 1.0
K K5 1 0.00000000 0.00000000 0.50000000 1.0
K K6 1 0.25000000 0.25000000 0.25000000 1.0
K K7 1 0.25000000 0.25000000 0.75000000 1.0
K K8 1 0.50000000 0.50000000 0.50000000 1.0
K K9 1 0.25000000 0.75000000 0.75000000 1.0
K K10 1 0.25000000 0.75000000 0.25000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti12 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti13 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti14 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.72074600 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.77925400 0.00000000 1.0
F F18 1 0.77925400 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72074600 1.0
F F20 1 0.00000000 0.50000000 0.27925400 1.0
F F21 1 0.00000000 0.22074600 0.00000000 1.0
F F22 1 0.72074600 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.27925400 0.50000000 1.0
F F24 1 0.77925400 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22074600 1.0
F F26 1 0.00000000 0.00000000 0.77925400 1.0
F F27 1 0.00000000 0.72074600 0.50000000 1.0
F F28 1 0.22074600 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.77925400 0.50000000 1.0
F F30 1 0.27925400 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22074600 1.0
F F32 1 0.50000000 0.50000000 0.77925400 1.0
F F33 1 0.50000000 0.22074600 0.50000000 1.0
F F34 1 0.22074600 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.27925400 0.00000000 1.0
F F36 1 0.27925400 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72074600 1.0
F F38 1 0.50000000 0.00000000 0.27925400 1.0
F F39 1 0.50000000 0.72074600 0.00000000 1.0
|
[
[
5.513517269972026,
3.8986454497863607,
9.549692040000002
],
[
1.8378390899906756,
1.299548483262121,
3.1832306800000016
],
[
3.675678179981351,
2.5990969665242405,
6.3664613600000015
],
[
0,
0,
0
],
[
1.6227825110363263,
1.1474805179447205,
6.366461360000001
],
[
4.702126014453863,
1.1474805179447205,
8.144321160625442
],
[
5.728573848926375,
4.05071341510376,
6.366461360000002
],
[
2.6492303455088395,
4.050713415103761,
8.144321160625442
],
[
4.702126014453863,
1.1474805179447205,
4.588601559374562
],
[
2.6492303455088395,
4.050713415103761,
4.588601559374562
]
] |
[
[
5.513517269972026,
0,
3.183230680000001
],
[
1.8378390899906756,
5.198193933048481,
3.1832306800000008
],
[
0,
0,
6.366461360000001
]
] |
[
19,
19,
19,
22,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.27459
| 0
| 0.025831
| 225
| 225
|
[
"F",
"K",
"Ti"
] |
mp-1598
|
mp-1598
|
Na3P
|
# generated using pymatgen
data_Na3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97119685
_cell_length_b 4.97119685
_cell_length_c 8.85318300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001126
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3P
_chemical_formula_sum 'Na6 P2'
_cell_volume 189.47501258
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.25000000 1
Na Na1 1 0.00000000 0.00000000 0.75000000 1
Na Na2 1 0.33333300 0.66666700 0.57963800 1
Na Na3 1 0.66666700 0.33333300 0.07963800 1
Na Na4 1 0.66666700 0.33333300 0.42036200 1
Na Na5 1 0.33333300 0.66666700 0.92036200 1
P P6 1 0.33333300 0.66666700 0.25000000 1
P P7 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Na3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97119685
_cell_length_b 4.97119685
_cell_length_c 8.85318300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3P
_chemical_formula_sum 'Na6 P2'
_cell_volume 189.47503438
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.25000000 1.0
Na Na1 1 0.00000000 0.00000000 0.75000000 1.0
Na Na2 1 0.33333333 0.66666667 0.57963800 1.0
Na Na3 1 0.66666667 0.33333333 0.07963800 1.0
Na Na4 1 0.66666667 0.33333333 0.42036200 1.0
Na Na5 1 0.33333333 0.66666667 0.92036200 1.0
P P6 1 0.33333333 0.66666667 0.25000000 1.0
P P7 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
6.639887249999999
],
[
0,
0,
2.213295750000001
],
[
2.485598001963961,
1.435061001184374,
3.721541712246001
],
[
-1.099563404745012e-16,
2.8701220023687486,
8.148133212246
],
[
-1.099563404745012e-16,
2.8701220023687486,
5.131641287754
],
[
2.485598001963961,
1.435061001184374,
0.7050497877540008
],
[
2.485598001963961,
1.435061001184374,
6.639887250000001
],
[
-1.099563404745012e-16,
2.8701220023687486,
2.213295750000001
]
] |
[
[
4.971196003927922,
0,
1.408225216404292e-15
],
[
-2.485598001963961,
4.305183003553123,
3.0439801551419525e-16
],
[
0,
0,
8.853183
]
] |
[
11,
11,
11,
11,
11,
11,
15,
15
] |
[
1,
1,
1
] | -0.331796
| 0.4028
| 0
| 194
| 194
|
[
"Na",
"P"
] |
mp-752397
|
mp-752397
|
Ba2SrI6
|
# generated using pymatgen
data_Ba2SrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99448500
_cell_length_b 7.99448500
_cell_length_c 15.61652100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SrI6
_chemical_formula_sum 'Ba4 Sr2 I12'
_cell_volume 998.07981717
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83342500 1
Ba Ba1 1 0.00000000 0.00000000 0.16657500 1
Ba Ba2 1 0.50000000 0.50000000 0.33342500 1
Ba Ba3 1 0.50000000 0.50000000 0.66657500 1
Sr Sr4 1 0.00000000 0.00000000 0.50000000 1
Sr Sr5 1 0.50000000 0.50000000 0.00000000 1
I I6 1 0.20544100 0.79455900 0.00000000 1
I I7 1 0.19236900 0.80763100 0.65968400 1
I I8 1 0.19236900 0.80763100 0.34031600 1
I I9 1 0.30763100 0.30763100 0.84031600 1
I I10 1 0.30763100 0.30763100 0.15968400 1
I I11 1 0.29455900 0.29455900 0.50000000 1
I I12 1 0.70544100 0.70544100 0.50000000 1
I I13 1 0.69236900 0.69236900 0.15968400 1
I I14 1 0.69236900 0.69236900 0.84031600 1
I I15 1 0.80763100 0.19236900 0.34031600 1
I I16 1 0.80763100 0.19236900 0.65968400 1
I I17 1 0.79455900 0.20544100 0.00000000 1
|
# generated using pymatgen
data_Ba2SrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99448500
_cell_length_b 7.99448500
_cell_length_c 15.61652100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SrI6
_chemical_formula_sum 'Ba4 Sr2 I12'
_cell_volume 998.07981717
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83342500 1.0
Ba Ba1 1 0.00000000 0.00000000 0.16657500 1.0
Ba Ba2 1 0.50000000 0.50000000 0.33342500 1.0
Ba Ba3 1 0.50000000 0.50000000 0.66657500 1.0
Sr Sr4 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr5 1 0.50000000 0.50000000 0.00000000 1.0
I I6 1 0.20544100 0.79455900 0.00000000 1.0
I I7 1 0.19236900 0.80763100 0.65968400 1.0
I I8 1 0.19236900 0.80763100 0.34031600 1.0
I I9 1 0.30763100 0.30763100 0.84031600 1.0
I I10 1 0.30763100 0.30763100 0.15968400 1.0
I I11 1 0.29455900 0.29455900 0.50000000 1.0
I I12 1 0.70544100 0.70544100 0.50000000 1.0
I I13 1 0.69236900 0.69236900 0.15968400 1.0
I I14 1 0.69236900 0.69236900 0.84031600 1.0
I I15 1 0.80763100 0.19236900 0.34031600 1.0
I I16 1 0.80763100 0.19236900 0.65968400 1.0
I I17 1 0.79455900 0.20544100 0.00000000 1.0
|
[
[
0,
0,
13.015199014425
],
[
0,
0,
2.6013219855750003
],
[
3.9972424999999996,
3.9972425,
5.206938514425001
],
[
3.9972424999999996,
3.9972425,
10.409582485575001
],
[
0,
0,
7.8082605
],
[
3.9972424999999996,
3.9972425,
4.895210233040764e-16
],
[
1.6423949928849997,
6.352090007115001,
4.895210233040764e-16
],
[
1.5378910849649996,
6.456593915035,
10.301969039364002
],
[
1.5378910849649996,
6.456593915035,
5.314551960636001
],
[
2.459351415035,
2.459351415035,
13.122812460636
],
[
2.459351415035,
2.459351415035,
2.4937085393640004
],
[
2.354847507115,
2.354847507115,
7.8082605
],
[
5.639637492885,
5.639637492885,
7.808260500000001
],
[
5.535133584965,
5.535133584965,
2.493708539364001
],
[
5.535133584965,
5.535133584965,
13.122812460636
],
[
6.456593915035,
1.537891084965,
5.314551960636001
],
[
6.456593915035,
1.537891084965,
10.301969039364002
],
[
6.352090007115001,
1.6423949928850001,
4.895210233040764e-16
]
] |
[
[
7.994485,
0,
4.895210233040764e-16
],
[
-4.895210233040764e-16,
7.994485,
4.895210233040764e-16
],
[
0,
0,
15.616521
]
] |
[
56,
56,
56,
56,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.996919
| 3.7685
| 0.024277
| 136
| 136
|
[
"Ba",
"I",
"Sr"
] |
mp-1106211
|
mp-1106211
|
As2O3
|
# generated using pymatgen
data_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26953300
_cell_length_b 7.49649400
_cell_length_c 13.15211000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As2O3
_chemical_formula_sum 'As8 O12'
_cell_volume 519.54809748
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.00934200 0.61241200 0.11559200 1
As As1 1 0.00934200 0.38758800 0.88440800 1
As As2 1 0.50934200 0.38758800 0.11559200 1
As As3 1 0.50934200 0.61241200 0.88440800 1
As As4 1 0.94119900 0.88684000 0.38416200 1
As As5 1 0.94119900 0.11316000 0.61583800 1
As As6 1 0.44119900 0.11316000 0.38416200 1
As As7 1 0.44119900 0.88684000 0.61583800 1
O O8 1 0.39232200 0.50000000 0.00000000 1
O O9 1 0.89232200 0.50000000 0.00000000 1
O O10 1 0.55673200 0.00000000 0.50000000 1
O O11 1 0.05673200 0.00000000 0.50000000 1
O O12 1 0.24021400 0.94306400 0.32218600 1
O O13 1 0.24021400 0.05693500 0.67781400 1
O O14 1 0.74021400 0.05693500 0.32218600 1
O O15 1 0.74021400 0.94306400 0.67781400 1
O O16 1 0.20421800 0.43649300 0.17573800 1
O O17 1 0.20421800 0.56350700 0.82426200 1
O O18 1 0.70421800 0.56350700 0.17573800 1
O O19 1 0.70421800 0.43649300 0.82426200 1
|
# generated using pymatgen
data_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26953300
_cell_length_b 7.49649400
_cell_length_c 13.15211000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As2O3
_chemical_formula_sum 'As8 O12'
_cell_volume 519.54809748
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.53407150 0.36241200 0.86559200 1.0
As As1 1 0.53407150 0.13758800 0.63440800 1.0
As As2 1 0.03407150 0.13758800 0.86559200 1.0
As As3 1 0.03407150 0.36241200 0.63440800 1.0
As As4 1 0.46592850 0.63758800 0.13440800 1.0
As As5 1 0.46592850 0.86241200 0.36559200 1.0
As As6 1 0.96592850 0.86241200 0.13440800 1.0
As As7 1 0.96592850 0.63758800 0.36559200 1.0
O O8 1 0.91705150 0.25000000 0.75000000 1.0
O O9 1 0.41705150 0.25000000 0.75000000 1.0
O O10 1 0.08294850 0.75000000 0.25000000 1.0
O O11 1 0.58294850 0.75000000 0.25000000 1.0
O O12 1 0.76494350 0.69306400 0.07218600 1.0
O O13 1 0.76494350 0.80693600 0.42781400 1.0
O O14 1 0.26494350 0.80693600 0.07218600 1.0
O O15 1 0.26494350 0.69306400 0.42781400 1.0
O O16 1 0.73505650 0.19306400 0.92781400 1.0
O O17 1 0.73505650 0.30693600 0.57218600 1.0
O O18 1 0.23505650 0.30693600 0.92781400 1.0
O O19 1 0.23505650 0.19306400 0.57218600 1.0
|
[
[
0.049227977285999716,
4.590942883528,
1.5202786991200004
],
[
0.04922797728599982,
2.905551116472,
11.63183130088
],
[
2.683994477286,
2.905551116472,
1.5202786991200004
],
[
2.6839944772859994,
4.590942883528,
11.63183130088
],
[
4.959679190067,
6.64819073896,
5.052540881820001
],
[
4.959679190067,
0.84830326104,
8.09956911818
],
[
2.324912690067,
0.84830326104,
5.052540881820001
],
[
2.3249126900669994,
6.64819073896,
8.099569118180002
],
[
2.0673537256259995,
3.748247,
3.561028406878453e-16
],
[
4.7021202256259995,
3.748247,
5.17435758724129e-16
],
[
2.933717646156,
0,
6.576055
],
[
0.298951146156,
0,
6.576055
],
[
1.2658156000619996,
7.069673617616,
4.23742571246
],
[
1.265815600062,
0.42681288589,
8.91468428754
],
[
3.900582100062,
0.42681288589,
4.23742571246
],
[
3.9005821000619996,
7.069673617616,
8.914684287540002
],
[
1.0761334901939998,
3.272167155542,
2.3113255071800003
],
[
1.0761334901939998,
4.224326844458,
10.840784492820001
],
[
3.7108999901939996,
4.224326844458,
2.3113255071800007
],
[
3.710899990194,
3.272167155542,
10.840784492820001
]
] |
[
[
5.269533,
0,
3.2266583607256747e-16
],
[
-4.590278690963669e-16,
7.496494,
4.590278690963669e-16
],
[
0,
0,
13.15211
]
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.55622
| 3.0503
| 0.072865
| 56
| 56
|
[
"As",
"O"
] |
mp-626506
|
mp-626506
|
NaHO
|
# generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97040227
_cell_length_b 5.97040227
_cell_length_c 3.35204038
_cell_angle_alpha 80.87722951
_cell_angle_beta 80.87722951
_cell_angle_gamma 34.93847214
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHO
_chemical_formula_sum 'Na2 H2 O2'
_cell_volume 67.47721433
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36113000 0.36113000 0.74879800 1
Na Na1 1 0.64944000 0.64944000 0.19363500 1
H H2 1 0.18348500 0.18348500 0.52179700 1
H H3 1 0.94406900 0.94406900 0.12411000 1
O O4 1 0.13354500 0.13354500 0.78543200 1
O O5 1 0.85982600 0.85982600 0.24867500 1
|
# generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.39007400
_cell_length_b 3.58455400
_cell_length_c 3.35204038
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.56792076
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHO
_chemical_formula_sum 'Na4 H4 O4'
_cell_volume 134.95442858
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13887000 0.50000000 0.74879800 1.0
Na Na1 1 0.35056000 0.00000000 0.19363500 1.0
Na Na2 1 0.63887000 0.00000000 0.74879800 1.0
Na Na3 1 0.85056000 0.50000000 0.19363500 1.0
H H4 1 0.31651500 0.50000000 0.52179700 1.0
H H5 1 0.05593100 0.00000000 0.12411000 1.0
H H6 1 0.81651500 0.00000000 0.52179700 1.0
H H7 1 0.55593100 0.50000000 0.12411000 1.0
O O8 1 0.36645500 0.50000000 0.78543200 1.0
O O9 1 0.14017400 0.00000000 0.24867500 1.0
O O10 1 0.86645500 0.00000000 0.78543200 1.0
O O11 1 0.64017400 0.50000000 0.24867500 1.0
|
[
[
0.7689865099100408,
1.2332080832442265,
3.7900793164694835
],
[
2.556557479041437,
2.2177461235071316,
0.6570402782792655
],
[
1.5509743741912634,
0.6265754303272144,
1.7393681768991252
],
[
2.7357496036354965,
3.2238626587109733,
3.82115868407947
],
[
0.6870668459490155,
0.45603736459682176,
1.3368963137847476
],
[
2.3380411174768554,
2.9361846797096622,
2.9720823067383777
]
] |
[
[
3.3096399975102866,
0,
-0.5314675869991102
],
[
-0.17279560475324202,
3.4148591455825503,
-1.0760604388208255
],
[
0,
0,
5.970402269999999
]
] |
[
11,
11,
1,
1,
8,
8
] |
[
1,
1,
1
] | -1.479754
| 2.802
| 0.07206
| 8
| 8
|
[
"H",
"Na",
"O"
] |
mp-558858
|
mp-558858
|
BaTbMn2O6
|
# generated using pymatgen
data_BaTbMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57073963
_cell_length_b 5.57073963
_cell_length_c 7.80752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.04492476
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTbMn2O6
_chemical_formula_sum 'Ba2 Tb2 Mn4 O12'
_cell_volume 242.25181733
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75426300 0.24573700 0.00000000 1
Ba Ba1 1 0.24573700 0.75426300 0.00000000 1
Tb Tb2 1 0.76532000 0.23468000 0.50000000 1
Tb Tb3 1 0.23468000 0.76532000 0.50000000 1
Mn Mn4 1 0.74860000 0.74860000 0.25830600 1
Mn Mn5 1 0.25140000 0.25140000 0.25830600 1
Mn Mn6 1 0.25140000 0.25140000 0.74169400 1
Mn Mn7 1 0.74860000 0.74860000 0.74169400 1
O O8 1 0.00000000 0.50000000 0.28681400 1
O O9 1 0.27174500 0.27174500 0.00000000 1
O O10 1 0.19001500 0.19001500 0.50000000 1
O O11 1 0.50000000 0.50000000 0.31311800 1
O O12 1 0.80998500 0.80998500 0.50000000 1
O O13 1 0.50000000 0.00000000 0.28681400 1
O O14 1 0.50000000 0.50000000 0.68688200 1
O O15 1 0.00000000 0.00000000 0.76140200 1
O O16 1 0.00000000 0.50000000 0.71318600 1
O O17 1 0.72825500 0.72825500 0.00000000 1
O O18 1 0.00000000 0.00000000 0.23859800 1
O O19 1 0.50000000 0.00000000 0.71318600 1
|
# generated using pymatgen
data_BaTbMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80605000
_cell_length_b 7.94972600
_cell_length_c 7.80752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTbMn2O6
_chemical_formula_sum 'Ba4 Tb4 Mn8 O24'
_cell_volume 484.50363476
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74573700 0.00000000 1.0
Ba Ba1 1 0.50000000 0.25426300 0.00000000 1.0
Ba Ba2 1 0.00000000 0.24573700 0.00000000 1.0
Ba Ba3 1 0.00000000 0.75426300 0.00000000 1.0
Tb Tb4 1 0.50000000 0.73468000 0.50000000 1.0
Tb Tb5 1 0.50000000 0.26532000 0.50000000 1.0
Tb Tb6 1 0.00000000 0.23468000 0.50000000 1.0
Tb Tb7 1 0.00000000 0.76532000 0.50000000 1.0
Mn Mn8 1 0.74860000 0.00000000 0.25830600 1.0
Mn Mn9 1 0.25140000 0.00000000 0.25830600 1.0
Mn Mn10 1 0.25140000 0.00000000 0.74169400 1.0
Mn Mn11 1 0.74860000 0.00000000 0.74169400 1.0
Mn Mn12 1 0.24860000 0.50000000 0.25830600 1.0
Mn Mn13 1 0.75140000 0.50000000 0.25830600 1.0
Mn Mn14 1 0.75140000 0.50000000 0.74169400 1.0
Mn Mn15 1 0.24860000 0.50000000 0.74169400 1.0
O O16 1 0.25000000 0.25000000 0.28681400 1.0
O O17 1 0.27174500 0.00000000 0.00000000 1.0
O O18 1 0.19001500 0.00000000 0.50000000 1.0
O O19 1 0.50000000 0.00000000 0.31311800 1.0
O O20 1 0.80998500 0.00000000 0.50000000 1.0
O O21 1 0.25000000 0.75000000 0.28681400 1.0
O O22 1 0.50000000 0.00000000 0.68688200 1.0
O O23 1 0.00000000 0.00000000 0.76140200 1.0
O O24 1 0.25000000 0.25000000 0.71318600 1.0
O O25 1 0.72825500 0.00000000 0.00000000 1.0
O O26 1 0.00000000 0.00000000 0.23859800 1.0
O O27 1 0.25000000 0.75000000 0.71318600 1.0
O O28 1 0.75000000 0.75000000 0.28681400 1.0
O O29 1 0.77174500 0.50000000 0.00000000 1.0
O O30 1 0.69001500 0.50000000 0.50000000 1.0
O O31 1 0.00000000 0.50000000 0.31311800 1.0
O O32 1 0.30998500 0.50000000 0.50000000 1.0
O O33 1 0.75000000 0.25000000 0.28681400 1.0
O O34 1 0.00000000 0.50000000 0.68688200 1.0
O O35 1 0.50000000 0.50000000 0.76140200 1.0
O O36 1 0.75000000 0.75000000 0.71318600 1.0
O O37 1 0.22825500 0.50000000 0.00000000 1.0
O O38 1 0.50000000 0.50000000 0.23859800 1.0
O O39 1 0.75000000 0.25000000 0.71318600 1.0
|
[
[
1.2923112286897314,
4.20110404103523,
7.807528
],
[
4.176838351463492,
1.3687091952434027,
7.807528
],
[
1.2295922794196654,
4.262689465988765,
3.9037640000000002
],
[
4.2395573007335585,
1.3071237702898695,
3.9037640000000002
],
[
4.094205375702704,
4.169562188678186,
5.790796672432001
],
[
1.3749442044505207,
1.4002510476004486,
5.790796672432
],
[
1.3749442044505207,
1.4002510476004486,
2.0167313275680003
],
[
4.094205375702704,
4.169562188678186,
2.016731327568
],
[
2.683779765153224,
5.569813236278634,
5.568219664207999
],
[
1.4862140526587382,
1.5135688978925377,
1.8538956021830103e-16
],
[
1.0392204574728146,
1.0583480620914845,
3.903764
],
[
2.734574790076612,
2.784906618139317,
5.362850447696
],
[
4.429929122680409,
4.511465174187149,
3.9037640000000002
],
[
-0.05079502492338789,
2.784906618139317,
5.568219664207999
],
[
2.734574790076612,
2.784906618139317,
2.4446775523039994
],
[
0,
0,
1.862860565743999
],
[
2.683779765153224,
5.569813236278634,
2.2393083357920003
],
[
3.9829355274944858,
4.056244338386097,
4.968292854579801e-16
],
[
0,
0,
5.944667434256
],
[
-0.05079502492338789,
2.784906618139317,
2.2393083357920003
]
] |
[
[
5.57073963,
0,
3.4110942283814053e-16
],
[
-0.10159004984677578,
5.569813236278634,
3.4110942283814053e-16
],
[
0,
0,
7.807528
]
] |
[
56,
56,
65,
65,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.693544
| 0
| 0.063274
| 65
| 65
|
[
"Ba",
"Mn",
"O",
"Tb"
] |
mp-976142
|
mp-976142
|
PrDyTl2
|
# generated using pymatgen
data_PrDyTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47401482
_cell_length_b 5.47401482
_cell_length_c 5.47401482
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrDyTl2
_chemical_formula_sum 'Pr1 Dy1 Tl2'
_cell_volume 115.98528898
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PrDyTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74142600
_cell_length_b 7.74142600
_cell_length_c 7.74142600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrDyTl2
_chemical_formula_sum 'Pr4 Dy4 Tl8'
_cell_volume 463.94115577
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy4 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.1604239298750008,
2.2347571922388507,
5.474014820000001
],
[
4.740635894812501,
3.352135788358276,
8.211022230000001
],
[
1.5802119649375017,
1.117378596119425,
2.7370074100000017
]
] |
[
[
4.740635894812501,
0,
2.7370074100000004
],
[
1.5802119649374993,
4.469514384477701,
2.7370074100000004
],
[
0,
0,
5.47401482
]
] |
[
59,
66,
81,
81
] |
[
1,
1,
1
] | -0.364932
| 0
| 0
| 225
| 225
|
[
"Pr",
"Dy",
"Tl"
] |
mp-760396
|
mp-760396
|
TaAlO4
|
# generated using pymatgen
data_TaAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50194449
_cell_length_b 5.50194449
_cell_length_c 5.50194449
_cell_angle_alpha 107.10388662
_cell_angle_beta 107.10388662
_cell_angle_gamma 114.31730937
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAlO4
_chemical_formula_sum 'Ta2 Al2 O8'
_cell_volume 127.51754341
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26173300 0.76173300 0.50000000 1
Ta Ta1 1 0.01173300 0.01173300 0.00000000 1
Al Al2 1 0.75138500 0.25138500 0.50000000 1
Al Al3 1 0.50138500 0.50138500 0.00000000 1
O O4 1 0.93386000 0.74025900 0.19360100 1
O O5 1 0.45275600 0.25318200 0.19957400 1
O O6 1 0.99025900 0.29665900 0.30639900 1
O O7 1 0.50318200 0.80360700 0.30042600 1
O O8 1 0.99025900 0.68386000 0.69360100 1
O O9 1 0.50318200 0.20275600 0.69957400 1
O O10 1 0.05360700 0.25318200 0.80042600 1
O O11 1 0.54665900 0.74025900 0.80639900 1
|
# generated using pymatgen
data_TaAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53734200
_cell_length_b 6.53734200
_cell_length_c 5.96757000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAlO4
_chemical_formula_sum 'Ta4 Al4 O16'
_cell_volume 255.03508722
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.98826700 1.0
Ta Ta1 1 0.00000000 0.50000000 0.73826700 1.0
Ta Ta2 1 0.50000000 0.50000000 0.48826700 1.0
Ta Ta3 1 0.50000000 0.00000000 0.23826700 1.0
Al Al4 1 0.50000000 0.50000000 0.99861500 1.0
Al Al5 1 0.00000000 0.50000000 0.24861500 1.0
Al Al6 1 0.00000000 0.00000000 0.49861500 1.0
Al Al7 1 0.50000000 0.00000000 0.74861500 1.0
O O8 1 0.00000000 0.69360100 0.00974100 1.0
O O9 1 0.00000000 0.69957400 0.49681800 1.0
O O10 1 0.30639900 0.50000000 0.75974100 1.0
O O11 1 0.30042600 0.50000000 0.24681800 1.0
O O12 1 0.69360100 0.50000000 0.75974100 1.0
O O13 1 0.19957400 0.00000000 0.74681800 1.0
O O14 1 0.50000000 0.80042600 0.99681800 1.0
O O15 1 0.50000000 0.80639900 0.50974100 1.0
O O16 1 0.50000000 0.19360100 0.50974100 1.0
O O17 1 0.50000000 0.19957400 0.99681800 1.0
O O18 1 0.80639900 0.00000000 0.25974100 1.0
O O19 1 0.80042600 0.00000000 0.74681800 1.0
O O20 1 0.19360100 0.00000000 0.25974100 1.0
O O21 1 0.69957400 0.50000000 0.24681800 1.0
O O22 1 0.00000000 0.30042600 0.49681800 1.0
O O23 1 0.00000000 0.30639900 0.00974100 1.0
|
[
[
3.1988107279645184,
1.0501386384749596,
1.1707934939337352
],
[
2.3621548124463874,
4.3556907243962995,
2.303615473732037
],
[
-0.8399663411573949,
3.299447833069338,
1.1373042560328932
],
[
1.1917890831202052,
2.1975971377622256,
3.8882765010390705
],
[
-0.3972395407770903,
1.1447832057990597,
3.909438108216936
],
[
0.7355617464147406,
3.2915277302714707,
2.3099126518708286
],
[
-0.8555954374724201,
1.393356315257563,
1.158471365160033
],
[
0.32574855031625133,
3.5137754229176967,
-0.44106509507490843
],
[
-1.9662500450640068,
3.099911486954783,
2.662278754643502
],
[
2.0492392406551954,
0.8655786470110183,
2.727299369314785
],
[
2.8345279435151927,
3.2915321376742517,
-1.6418208752380214
],
[
1.638902516596846,
1.1447787983962783,
-0.08869575598949524
]
] |
[
[
5.258610357314668,
0,
-1.6181502651831647
],
[
-2.8684113397957307,
4.407402781228453,
-1.6181502652078759
],
[
0,
0,
5.50194449
]
] |
[
73,
73,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.346549
| 2.5896
| 0.055539
| 109
| 109
|
[
"Ta",
"Al",
"O"
] |
mp-554462
|
mp-554462
|
TiS
|
# generated using pymatgen
data_TiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25400972
_cell_length_b 3.25400972
_cell_length_c 6.48386800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999429
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS
_chemical_formula_sum 'Ti2 S2'
_cell_volume 59.45693437
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 0.00000000 0.00000000 0.50000000 1
S S2 1 0.33333300 0.66666700 0.25000000 1
S S3 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_TiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25400972
_cell_length_b 3.25400972
_cell_length_c 6.48386800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS
_chemical_formula_sum 'Ti2 S2'
_cell_volume 59.45693098
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 0.00000000 0.00000000 0.50000000 1.0
S S2 1 0.33333333 0.66666667 0.25000000 1.0
S S3 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.241934
],
[
1.6270050004212875,
0.9393516668697388,
4.862901000000001
],
[
6.937409905485831e-16,
1.8787033337394776,
1.6209670000000012
]
] |
[
[
3.2540100008425745,
0,
9.21786011655457e-16
],
[
-1.6270050004212868,
2.818055000609216,
1.992506293996188e-16
],
[
0,
0,
6.483868
]
] |
[
22,
22,
16,
16
] |
[
1,
1,
1
] | -1.669551
| 0
| 0.050282
| 194
| 194
|
[
"Ti",
"S"
] |
mp-643392
|
mp-643392
|
Ca(HO)2
|
# generated using pymatgen
data_Ca(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16556900
_cell_length_b 5.46806500
_cell_length_c 6.05060471
_cell_angle_alpha 76.27552470
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(HO)2
_chemical_formula_sum 'Ca4 H8 O8'
_cell_volume 198.16415881
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57110800 0.69156100 0.68834200 1
Ca Ca1 1 0.07110800 0.30843900 0.81165800 1
Ca Ca2 1 0.42889200 0.30843900 0.31165800 1
Ca Ca3 1 0.92889200 0.69156100 0.18834200 1
H H4 1 0.99362500 0.85596900 0.70578400 1
H H5 1 0.49362500 0.14403100 0.79421600 1
H H6 1 0.00637500 0.14403100 0.29421600 1
H H7 1 0.50637500 0.85596900 0.20578400 1
H H8 1 0.27795100 0.76921300 0.93417800 1
H H9 1 0.77795100 0.23078700 0.56582200 1
H H10 1 0.72204900 0.23078700 0.06582200 1
H H11 1 0.22204900 0.76921300 0.43417800 1
O O12 1 0.87615600 0.92963200 0.77600800 1
O O13 1 0.37615600 0.07036800 0.72399200 1
O O14 1 0.12384400 0.07036800 0.22399200 1
O O15 1 0.62384400 0.92963200 0.27600800 1
O O16 1 0.26041000 0.58643500 0.99761100 1
O O17 1 0.76041000 0.41356500 0.50238900 1
O O18 1 0.73959000 0.41356500 0.00238900 1
O O19 1 0.23959000 0.58643500 0.49761100 1
|
# generated using pymatgen
data_Ca(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46806500
_cell_length_b 6.16556900
_cell_length_c 6.05060471
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.72447530
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(HO)2
_chemical_formula_sum 'Ca4 H8 O8'
_cell_volume 198.16415874
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30843900 0.42889200 0.68834200 1.0
Ca Ca1 1 0.69156100 0.92889200 0.81165800 1.0
Ca Ca2 1 0.69156100 0.57110800 0.31165800 1.0
Ca Ca3 1 0.30843900 0.07110800 0.18834200 1.0
H H4 1 0.14403100 0.00637500 0.70578400 1.0
H H5 1 0.85596900 0.50637500 0.79421600 1.0
H H6 1 0.85596900 0.99362500 0.29421600 1.0
H H7 1 0.14403100 0.49362500 0.20578400 1.0
H H8 1 0.23078700 0.72204900 0.93417800 1.0
H H9 1 0.76921300 0.22204900 0.56582200 1.0
H H10 1 0.76921300 0.27795100 0.06582200 1.0
H H11 1 0.23078700 0.77795100 0.43417800 1.0
O O12 1 0.07036800 0.12384400 0.77600800 1.0
O O13 1 0.92963200 0.62384400 0.72399200 1.0
O O14 1 0.92963200 0.87615600 0.22399200 1.0
O O15 1 0.07036800 0.37615600 0.27600800 1.0
O O16 1 0.41356500 0.73959000 0.99761100 1.0
O O17 1 0.58643500 0.23959000 0.50238900 1.0
O O18 1 0.58643500 0.26041000 0.00238900 1.0
O O19 1 0.41356500 0.76041000 0.49761100 1.0
|
[
[
0.6984323511514406,
4.045968958288285,
2.6443632195480005
],
[
2.616345149211258,
4.770801538692036,
5.727147719548
],
[
3.3341076490903587,
1.8318780396985954,
3.5212057804519996
],
[
1.416194851030541,
1.107045459294845,
0.43842128045199913
],
[
-0.2255997064143417,
4.148490365627172,
0.039305502374999746
],
[
3.5403772067770407,
4.668280131353149,
3.1220900023750007
],
[
4.2581397066561415,
1.7293566323597083,
6.126263497625
],
[
0.49216279346475855,
1.2095668666337325,
3.0434789976250003
],
[
-0.0790775560691166,
5.490955352885389,
4.451842930881
],
[
3.3938550564318155,
3.3258151440949337,
1.3690584308810008
],
[
4.111617556310916,
0.38689164510149254,
1.713726069119
],
[
0.6386849438099838,
2.552031853891948,
4.796510569119
],
[
-0.7292020860923621,
4.5612562932138045,
0.763568727236
],
[
4.043979586455061,
4.255514203766519,
3.846353227236001
],
[
4.761742086334161,
1.3165907047730774,
5.402000272764
],
[
-0.01143958621326149,
1.6223327942203627,
2.319215772764
],
[
0.8293047711912211,
5.863804821508691,
4.55999317671
],
[
2.4854727291714775,
2.9529656754716314,
1.4772086767100001
],
[
3.2032352290505783,
0.014042176478190522,
1.6055758232899997
],
[
1.5470672710703217,
2.92488132251525,
4.68836032329
]
] |
[
[
5.468065,
0,
3.348224149889836e-16
],
[
-1.435524999758201,
5.8778469979868815,
3.7049268455037e-16
],
[
0,
0,
6.165569
]
] |
[
20,
20,
20,
20,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.130297
| 4.2958
| 0.035378
| 14
| 14
|
[
"Ca",
"H",
"O"
] |
mp-21003
|
mp-21003
|
Y2ReC2
|
# generated using pymatgen
data_Y2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12990000
_cell_length_b 6.59519800
_cell_length_c 9.90978200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2ReC2
_chemical_formula_sum 'Y8 Re4 C8'
_cell_volume 335.27474311
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.53205100 0.78300200 1
Y Y1 1 0.25000000 0.96794900 0.28300200 1
Y Y2 1 0.75000000 0.68063900 0.44430900 1
Y Y3 1 0.25000000 0.81936100 0.94430900 1
Y Y4 1 0.75000000 0.18063900 0.05569100 1
Y Y5 1 0.25000000 0.31936100 0.55569100 1
Y Y6 1 0.25000000 0.46794900 0.21699800 1
Y Y7 1 0.75000000 0.03205100 0.71699800 1
Re Re8 1 0.25000000 0.27811500 0.86492500 1
Re Re9 1 0.25000000 0.77811500 0.63507500 1
Re Re10 1 0.75000000 0.22188500 0.36492500 1
Re Re11 1 0.75000000 0.72188500 0.13507500 1
C C12 1 0.25000000 0.67871200 0.45193600 1
C C13 1 0.25000000 0.54488700 0.75932900 1
C C14 1 0.75000000 0.45511300 0.24067100 1
C C15 1 0.75000000 0.82128800 0.95193600 1
C C16 1 0.25000000 0.04488700 0.74067100 1
C C17 1 0.25000000 0.17871200 0.04806400 1
C C18 1 0.75000000 0.32128800 0.54806400 1
C C19 1 0.75000000 0.95511300 0.25932900 1
|
# generated using pymatgen
data_Y2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12990000
_cell_length_b 6.59519800
_cell_length_c 9.90978200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2ReC2
_chemical_formula_sum 'Y8 Re4 C8'
_cell_volume 335.27474311
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.03205100 0.28300200 1.0
Y Y1 1 0.25000000 0.46794900 0.78300200 1.0
Y Y2 1 0.75000000 0.18063900 0.94430900 1.0
Y Y3 1 0.25000000 0.31936100 0.44430900 1.0
Y Y4 1 0.75000000 0.68063900 0.55569100 1.0
Y Y5 1 0.25000000 0.81936100 0.05569100 1.0
Y Y6 1 0.25000000 0.96794900 0.71699800 1.0
Y Y7 1 0.75000000 0.53205100 0.21699800 1.0
Re Re8 1 0.25000000 0.77811500 0.36492500 1.0
Re Re9 1 0.25000000 0.27811500 0.13507500 1.0
Re Re10 1 0.75000000 0.72188500 0.86492500 1.0
Re Re11 1 0.75000000 0.22188500 0.63507500 1.0
C C12 1 0.25000000 0.17871200 0.95193600 1.0
C C13 1 0.25000000 0.04488700 0.25932900 1.0
C C14 1 0.75000000 0.95511300 0.74067100 1.0
C C15 1 0.75000000 0.32128800 0.45193600 1.0
C C16 1 0.25000000 0.54488700 0.24067100 1.0
C C17 1 0.25000000 0.67871200 0.54806400 1.0
C C18 1 0.75000000 0.82128800 0.04806400 1.0
C C19 1 0.75000000 0.45511300 0.75932900 1.0
|
[
[
3.8474250000000003,
3.508981691098,
7.759379125564
],
[
1.2824749999999996,
6.383815308901999,
2.804488125564
],
[
3.847425,
4.4889489715219995,
4.403005330638001
],
[
1.2824749999999998,
5.403848028478,
9.357896330637999
],
[
3.8474250000000003,
1.191349971522,
0.5518856693620002
],
[
1.2824749999999998,
2.106249028478,
5.506776669362001
],
[
1.2824749999999998,
3.086216308902,
2.150402874436
],
[
3.8474250000000003,
0.211382691098,
7.105293874436001
],
[
1.2824749999999998,
1.83422349177,
8.571218196350001
],
[
1.2824749999999998,
5.1318224917699995,
6.2934548036499995
],
[
3.8474250000000003,
1.46337550823,
3.6163271963500003
],
[
3.847425,
4.76097450823,
1.3385638036500005
],
[
1.2824749999999998,
4.476240024976,
4.478587237952
],
[
1.2824749999999998,
3.593637652626,
7.524784856278001
],
[
3.8474250000000003,
3.001560347374,
2.3849971437220003
],
[
3.847425,
5.416556975024,
9.433478237952
],
[
1.282475,
0.29603865262600004,
7.339888143722
],
[
1.282475,
1.178641024976,
0.4763037620480002
],
[
3.8474250000000003,
2.118957975024,
5.431194762048
],
[
3.847425,
6.299159347374,
2.5698938562780005
]
] |
[
[
5.1299,
0,
3.1411578074730035e-16
],
[
-4.0383940602215126e-16,
6.595198,
4.0383940602215126e-16
],
[
0,
0,
9.909782
]
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
75,
75,
75,
75,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.419833
| 0
| 0
| 62
| 62
|
[
"Y",
"Re",
"C"
] |
mp-19054
|
mp-19054
|
BaMnCO3F2
|
# generated using pymatgen
data_BaMnCO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97843200
_cell_length_b 4.97843100
_cell_length_c 10.15015700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999339
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMnCO3F2
_chemical_formula_sum 'Ba2 Mn2 C2 O6 F4'
_cell_volume 217.86551439
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Mn Mn2 1 0.33333300 0.66666700 0.25000000 1
Mn Mn3 1 0.66666700 0.33333300 0.75000000 1
C C4 1 0.33333300 0.66666700 0.75000000 1
C C5 1 0.66666700 0.33333300 0.25000000 1
O O6 1 0.87322000 0.62592200 0.25000000 1
O O7 1 0.24729800 0.87322000 0.75000000 1
O O8 1 0.75270200 0.12678000 0.25000000 1
O O9 1 0.12678000 0.37407800 0.75000000 1
O O10 1 0.37407800 0.24729800 0.25000000 1
O O11 1 0.62592200 0.75270200 0.75000000 1
F F12 1 0.33333300 0.66666700 0.45490300 1
F F13 1 0.66666700 0.33333300 0.95490300 1
F F14 1 0.33333300 0.66666700 0.04509700 1
F F15 1 0.66666700 0.33333300 0.54509700 1
|
# generated using pymatgen
data_BaMnCO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97843150
_cell_length_b 4.97843150
_cell_length_c 10.15015700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMnCO3F2
_chemical_formula_sum 'Ba2 Mn2 C2 O6 F4'
_cell_volume 217.86550009
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn2 1 0.33333333 0.66666667 0.25000000 1.0
Mn Mn3 1 0.66666667 0.33333333 0.75000000 1.0
C C4 1 0.33333333 0.66666667 0.75000000 1.0
C C5 1 0.66666667 0.33333333 0.25000000 1.0
O O6 1 0.87322000 0.62592200 0.25000000 1.0
O O7 1 0.24729800 0.87322000 0.75000000 1.0
O O8 1 0.75270200 0.12678000 0.25000000 1.0
O O9 1 0.12678000 0.37407800 0.75000000 1.0
O O10 1 0.37407800 0.24729800 0.25000000 1.0
O O11 1 0.62592200 0.75270200 0.75000000 1.0
F F12 1 0.33333333 0.66666667 0.45490300 1.0
F F13 1 0.66666667 0.33333333 0.95490300 1.0
F F14 1 0.33333333 0.66666667 0.04509700 1.0
F F15 1 0.66666667 0.33333333 0.54509700 1.0
|
[
[
0,
0,
5.0750785
],
[
0,
0,
0
],
[
2.489216332031165,
1.4371493354715978,
7.612617750000001
],
[
6.666666003126048e-7,
2.8742986709431957,
2.537539250000001
],
[
2.489216332031165,
1.4371493354715978,
2.537539250000001
],
[
6.666666003126048e-7,
2.8742986709431957,
7.612617750000001
],
[
-1.242471499320125,
3.2452355373244277,
7.61261775
],
[
2.189221290888733,
2.6986301590711608,
2.5375392500000014
],
[
0.2999957078090326,
1.6128178473436323,
7.612617750000001
],
[
3.73168849801789,
1.0662124690903658,
2.5375392500000014
],
[
0.9424777915108936,
3.7648426281615257,
7.612617750000001
],
[
1.546739207186872,
0.5466053782532675,
2.5375392500000005
],
[
2.489216332031165,
1.4371493354715978,
5.532820130229002
],
[
6.666666003126048e-7,
2.8742986709431957,
0.4577416302290012
],
[
2.489216332031165,
1.4371493354715978,
9.692415369771002
],
[
6.666666003126048e-7,
2.8742986709431957,
4.617336869771
]
] |
[
[
4.97843199739573,
0,
1.4102750065270417e-15
],
[
-2.489214998697965,
4.3114480064147935,
3.0484097944629785e-16
],
[
0,
0,
10.150157
]
] |
[
56,
56,
25,
25,
6,
6,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.795436
| 4.0613
| 0.024696
| 176
| 176
|
[
"Ba",
"C",
"F",
"Mn",
"O"
] |
mp-1020596
|
mp-1020596
|
NaGa(GeO3)2
|
# generated using pymatgen
data_NaGa(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74099066
_cell_length_b 6.74099066
_cell_length_c 5.55865928
_cell_angle_alpha 76.79740211
_cell_angle_beta 76.79740211
_cell_angle_gamma 83.08576587
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGa(GeO3)2
_chemical_formula_sum 'Na2 Ga2 Ge4 O12'
_cell_volume 238.79365623
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30199400 0.69800600 0.75000000 1
Na Na1 1 0.69800600 0.30199400 0.25000000 1
Ga Ga2 1 0.90527400 0.09472600 0.75000000 1
Ga Ga3 1 0.09472600 0.90527400 0.25000000 1
Ge Ge4 1 0.80717500 0.61628300 0.72418400 1
Ge Ge5 1 0.38371700 0.19282500 0.77581600 1
Ge Ge6 1 0.19282500 0.38371700 0.27581600 1
Ge Ge7 1 0.61628300 0.80717500 0.22418400 1
O O8 1 0.91671100 0.36912100 0.80395700 1
O O9 1 0.63087900 0.08328900 0.69604300 1
O O10 1 0.08328900 0.63087900 0.19604300 1
O O11 1 0.36912100 0.91671100 0.30395700 1
O O12 1 0.97738100 0.81578200 0.62686500 1
O O13 1 0.18421800 0.02261900 0.87313500 1
O O14 1 0.02261900 0.18421800 0.37313500 1
O O15 1 0.81578200 0.97738100 0.12686500 1
O O16 1 0.64688800 0.62780400 0.50804000 1
O O17 1 0.37219600 0.35311200 0.99196000 1
O O18 1 0.35311200 0.37219600 0.49196000 1
O O19 1 0.62780400 0.64688800 0.00804000 1
|
# generated using pymatgen
data_NaGa(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09071800
_cell_length_b 8.94098600
_cell_length_c 5.55865928
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.76739545
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGa(GeO3)2
_chemical_formula_sum 'Na4 Ga4 Ge8 O24'
_cell_volume 477.58731229
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.69800600 0.25000000 1.0
Na Na1 1 0.00000000 0.30199400 0.75000000 1.0
Na Na2 1 0.50000000 0.19800600 0.25000000 1.0
Na Na3 1 0.50000000 0.80199400 0.75000000 1.0
Ga Ga4 1 0.00000000 0.09472600 0.25000000 1.0
Ga Ga5 1 0.00000000 0.90527400 0.75000000 1.0
Ga Ga6 1 0.50000000 0.59472600 0.25000000 1.0
Ga Ga7 1 0.50000000 0.40527400 0.75000000 1.0
Ge Ge8 1 0.21172900 0.40455400 0.27581600 1.0
Ge Ge9 1 0.78827100 0.40455400 0.22418400 1.0
Ge Ge10 1 0.78827100 0.59544600 0.72418400 1.0
Ge Ge11 1 0.21172900 0.59544600 0.77581600 1.0
Ge Ge12 1 0.71172900 0.90455400 0.27581600 1.0
Ge Ge13 1 0.28827100 0.90455400 0.22418400 1.0
Ge Ge14 1 0.28827100 0.09544600 0.72418400 1.0
Ge Ge15 1 0.71172900 0.09544600 0.77581600 1.0
O O16 1 0.14291600 0.22620500 0.19604300 1.0
O O17 1 0.85708400 0.22620500 0.30395700 1.0
O O18 1 0.85708400 0.77379500 0.80395700 1.0
O O19 1 0.14291600 0.77379500 0.69604300 1.0
O O20 1 0.39658150 0.41920050 0.37313500 1.0
O O21 1 0.60341850 0.41920050 0.12686500 1.0
O O22 1 0.60341850 0.58079950 0.62686500 1.0
O O23 1 0.39658150 0.58079950 0.87313500 1.0
O O24 1 0.13734600 0.49045800 0.49196000 1.0
O O25 1 0.86265400 0.49045800 0.00804000 1.0
O O26 1 0.86265400 0.50954200 0.50804000 1.0
O O27 1 0.13734600 0.50954200 0.99196000 1.0
O O28 1 0.64291600 0.72620500 0.19604300 1.0
O O29 1 0.35708400 0.72620500 0.30395700 1.0
O O30 1 0.35708400 0.27379500 0.80395700 1.0
O O31 1 0.64291600 0.27379500 0.69604300 1.0
O O32 1 0.89658150 0.91920050 0.37313500 1.0
O O33 1 0.10341850 0.91920050 0.12686500 1.0
O O34 1 0.10341850 0.08079950 0.62686500 1.0
O O35 1 0.89658150 0.08079950 0.87313500 1.0
O O36 1 0.63734600 0.99045800 0.49196000 1.0
O O37 1 0.36265400 0.99045800 0.00804000 1.0
O O38 1 0.36265400 0.00954200 0.50804000 1.0
O O39 1 0.63734600 0.00954200 0.99196000 1.0
|
[
[
1.7730173470312989,
1.9767911328516594,
5.267713731302389
],
[
5.029750722933741,
4.569004918896587,
3.5543508258067646
],
[
2.612199268116708,
5.9257389749503435,
1.6905729195645502
],
[
4.190568801848333,
0.6200570767979037,
7.131491637544604
],
[
2.026406046164493,
2.5117332235886822,
1.9613870773285071
],
[
2.336031025256397,
5.283602928069891,
5.094000849783326
],
[
4.776362023800546,
4.0340628281595645,
6.860677479780647
],
[
4.466737044708644,
1.262193123678356,
3.7280637073258296
],
[
1.9385059496094954,
4.1296052673308825,
1.3223014227224839
],
[
2.920109534633506,
6.0006032443941875,
3.6180504129139743
],
[
4.864262120355545,
2.416190784417365,
7.49976313438667
],
[
3.882658535331535,
0.5451928073540587,
5.204014144195179
],
[
2.275561228814764,
1.2058534570609578,
0.7756891063245861
],
[
2.046128335620391,
6.397736690853754,
6.453391278349631
],
[
4.527206841150277,
5.339942594687289,
8.046375450784568
],
[
4.75663973434465,
0.14805936089449254,
2.368673278759523
],
[
3.1800941962281914,
2.4363191072764905,
3.3069408630512385
],
[
0.9433524105695686,
4.234396916323321,
4.7671803364764775
],
[
3.622673873736848,
4.109476944471757,
5.515123694057915
],
[
5.859415659395473,
2.311399135424927,
4.054884220632677
]
] |
[
[
5.4117358443228705,
0,
1.2695700620293229
],
[
1.3910322256421697,
6.545796051748248,
0.8115038350798325
],
[
0,
0,
6.74099066
]
] |
[
11,
11,
31,
31,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.175326
| 2.6513
| 0.012766
| 15
| 15
|
[
"Ga",
"Ge",
"Na",
"O"
] |
mp-999143
|
mp-999143
|
SrPd
|
# generated using pymatgen
data_SrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10746359
_cell_length_b 6.10746359
_cell_length_c 4.55103400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.07800770
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPd
_chemical_formula_sum 'Sr2 Pd2'
_cell_volume 111.19714453
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86107600 0.13892400 0.75000000 1
Sr Sr1 1 0.13892400 0.86107600 0.25000000 1
Pd Pd2 1 0.57230000 0.42770000 0.75000000 1
Pd Pd3 1 0.42770000 0.57230000 0.25000000 1
|
# generated using pymatgen
data_SrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26996800
_cell_length_b 11.44429200
_cell_length_c 4.55103400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPd
_chemical_formula_sum 'Sr4 Pd4'
_cell_volume 222.39428892
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63892400 0.75000000 1.0
Sr Sr1 1 0.00000000 0.86107600 0.25000000 1.0
Sr Sr2 1 0.00000000 0.13892400 0.75000000 1.0
Sr Sr3 1 0.50000000 0.36107600 0.25000000 1.0
Pd Pd4 1 0.50000000 0.92770000 0.75000000 1.0
Pd Pd5 1 0.00000000 0.57230000 0.25000000 1.0
Pd Pd6 1 0.00000000 0.42770000 0.75000000 1.0
Pd Pd7 1 0.50000000 0.07230000 0.25000000 1.0
|
[
[
3.444801112833956,
3.4132754999999997,
3.125230851604387
],
[
0.5557762030289367,
1.1377585,
1.489581456927667
],
[
2.289530397868334,
3.4132754999999997,
0.028894906729894684
],
[
1.7110469179945598,
1.1377585,
4.58591740180216
]
] |
[
[
4.000577315862892,
0,
-1.4926512814679456
],
[
7.318620854848461e-16,
4.551034,
2.7867046104553876e-16
],
[
0,
0,
6.10746359
]
] |
[
38,
38,
46,
46
] |
[
1,
1,
1
] | -0.60658
| 0
| 0
| 63
| 63
|
[
"Pd",
"Sr"
] |
mp-1206769
|
mp-1206769
|
Tm2MgNi2
|
# generated using pymatgen
data_Tm2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23625400
_cell_length_b 7.23625400
_cell_length_c 3.71117800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2MgNi2
_chemical_formula_sum 'Tm4 Mg2 Ni4'
_cell_volume 194.32979400
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67397200 0.17397200 0.50000000 1
Tm Tm1 1 0.32602800 0.82602800 0.50000000 1
Tm Tm2 1 0.17397200 0.32602800 0.50000000 1
Tm Tm3 1 0.82602800 0.67397200 0.50000000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.11933700 0.61933700 0.00000000 1
Ni Ni7 1 0.88066300 0.38066300 0.00000000 1
Ni Ni8 1 0.61933700 0.88066300 0.00000000 1
Ni Ni9 1 0.38066300 0.11933700 0.00000000 1
|
# generated using pymatgen
data_Tm2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23625400
_cell_length_b 7.23625400
_cell_length_c 3.71117800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2MgNi2
_chemical_formula_sum 'Tm4 Mg2 Ni4'
_cell_volume 194.32979400
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17397200 0.67397200 0.50000000 1.0
Tm Tm1 1 0.82602800 0.32602800 0.50000000 1.0
Tm Tm2 1 0.32602800 0.17397200 0.50000000 1.0
Tm Tm3 1 0.67397200 0.82602800 0.50000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.61933700 0.11933700 0.00000000 1.0
Ni Ni7 1 0.38066300 0.88066300 0.00000000 1.0
Ni Ni8 1 0.88066300 0.61933700 0.00000000 1.0
Ni Ni9 1 0.11933700 0.38066300 0.00000000 1.0
|
[
[
1.8555889999999997,
4.877032580888,
1.2589055808880005
],
[
1.8555889999999995,
2.359221419112,
5.977348419112
],
[
1.8555889999999997,
1.2589055808879999,
2.3592214191120005
],
[
1.8555889999999993,
5.977348419111999,
4.877032580888001
],
[
0,
0,
0
],
[
3.711178,
3.618127,
3.6181270000000003
],
[
3.711178,
0.8635528435980001,
4.481679843598001
],
[
3.7111779999999994,
6.372701156402,
2.7545741564020005
],
[
3.7111779999999994,
4.481679843598001,
6.372701156402001
],
[
3.711178,
2.7545741564019997,
0.8635528435980004
]
] |
[
[
3.711178,
0,
2.272441129383038e-16
],
[
-4.430927649458615e-16,
7.236254,
4.430927649458615e-16
],
[
0,
0,
7.236254
]
] |
[
69,
69,
69,
69,
12,
12,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.407347
| 0
| 0
| 127
| 127
|
[
"Mg",
"Ni",
"Tm"
] |
mp-558435
|
mp-558435
|
KYb2F7
|
# generated using pymatgen
data_KYb2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34966500
_cell_length_b 6.03297800
_cell_length_c 6.93421587
_cell_angle_alpha 66.87846836
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYb2F7
_chemical_formula_sum 'K1 Yb2 F7'
_cell_volume 167.34734048
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49644800 0.00000000 0.50000000 1
Yb Yb1 1 0.99131400 0.70581500 0.20745500 1
Yb Yb2 1 0.99131400 0.29418500 0.79254500 1
F F3 1 0.99479800 0.10313100 0.15179100 1
F F4 1 0.99659200 0.67384100 0.54767200 1
F F5 1 0.49132700 0.26655400 0.76722200 1
F F6 1 0.99479800 0.89686900 0.84820900 1
F F7 1 0.99659200 0.32615900 0.45232800 1
F F8 1 0.94829000 0.50000000 0.00000000 1
F F9 1 0.49132700 0.73344600 0.23277800 1
|
# generated using pymatgen
data_KYb2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03297800
_cell_length_b 4.34966500
_cell_length_c 6.93421587
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.12153164
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYb2F7
_chemical_formula_sum 'K1 Yb2 F7'
_cell_volume 167.34734039
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50355200 0.50000000 1.0
Yb Yb1 1 0.29418500 0.00868600 0.20745500 1.0
Yb Yb2 1 0.70581500 0.00868600 0.79254500 1.0
F F3 1 0.89686900 0.00520200 0.15179100 1.0
F F4 1 0.32615900 0.00340800 0.54767200 1.0
F F5 1 0.73344600 0.50867300 0.76722200 1.0
F F6 1 0.10313100 0.00520200 0.84820900 1.0
F F7 1 0.67384100 0.00340800 0.45232800 1.0
F F8 1 0.50000000 0.05171000 0.00000000 1.0
F F9 1 0.26655400 0.50867300 0.23277800 1.0
|
[
[
2.19028251008,
0,
3.4671079349999996
],
[
0.03778119018999978,
1.6322481010426575,
0.7415998299444339
],
[
0.03778119018999963,
3.9161248650931326,
3.8235696122417213
],
[
0.022626957329999867,
4.9761637137652395,
-1.0721727395438057
],
[
0.014823658320000226,
1.8096517782618828,
3.0249900601053046
],
[
2.2125571445449994,
4.069431958520431,
3.582515341918786
],
[
0.022626957329999656,
0.57220925237055,
5.63734218172996
],
[
0.014823658320000108,
3.7387211878739066,
1.540179382080851
],
[
0.22492117714999948,
2.774186483067895,
-1.1845232139069224
],
[
2.2125571445450003,
1.478941007615359,
0.9826541002673683
]
] |
[
[
4.349665,
0,
2.663401659806636e-16
],
[
-3.3973985967269505e-16,
5.54837296613579,
-2.3690464278138452
],
[
0,
0,
6.93421587
]
] |
[
19,
70,
70,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.306936
| 0
| 0.037423
| 3
| 3
|
[
"F",
"K",
"Yb"
] |
mp-23235
|
mp-23235
|
UCl4
|
# generated using pymatgen
data_UCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08209524
_cell_length_b 7.08209524
_cell_length_c 7.08209524
_cell_angle_alpha 107.58358907
_cell_angle_beta 107.58358907
_cell_angle_gamma 113.31626906
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCl4
_chemical_formula_sum 'U2 Cl8'
_cell_volume 272.51068948
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.25000000 0.75000000 0.50000000 1
U U1 1 0.00000000 0.00000000 0.00000000 1
Cl Cl2 1 0.93382100 0.24453900 0.31071800 1
Cl Cl3 1 0.87310400 0.68382100 0.18928200 1
Cl Cl4 1 0.37689600 0.06617900 0.31071800 1
Cl Cl5 1 0.31617900 0.50546100 0.18928200 1
Cl Cl6 1 0.31617900 0.12689600 0.81071800 1
Cl Cl7 1 0.75546100 0.06617900 0.68928200 1
Cl Cl8 1 0.93382100 0.62310400 0.68928200 1
Cl Cl9 1 0.49453900 0.68382100 0.81071800 1
|
# generated using pymatgen
data_UCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36708800
_cell_length_b 8.36708800
_cell_length_c 7.78511200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCl4
_chemical_formula_sum 'U4 Cl16'
_cell_volume 545.02137852
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.00000000 0.50000000 0.75000000 1.0
U U2 1 0.50000000 0.50000000 0.50000000 1.0
U U3 1 0.50000000 0.00000000 0.25000000 1.0
Cl Cl4 1 0.31071800 0.50000000 0.81617900 1.0
Cl Cl5 1 0.00000000 0.68928200 0.06617900 1.0
Cl Cl6 1 0.50000000 0.31071800 0.18382100 1.0
Cl Cl7 1 0.18928200 0.50000000 0.43382100 1.0
Cl Cl8 1 0.31071800 0.00000000 0.93382100 1.0
Cl Cl9 1 0.50000000 0.68928200 0.18382100 1.0
Cl Cl10 1 0.68928200 0.50000000 0.81617900 1.0
Cl Cl11 1 0.50000000 0.81071800 0.56617900 1.0
Cl Cl12 1 0.81071800 0.00000000 0.31617900 1.0
Cl Cl13 1 0.50000000 0.18928200 0.56617900 1.0
Cl Cl14 1 0.00000000 0.81071800 0.68382100 1.0
Cl Cl15 1 0.68928200 0.00000000 0.93382100 1.0
Cl Cl16 1 0.81071800 0.50000000 0.43382100 1.0
Cl Cl17 1 0.00000000 0.18928200 0.68382100 1.0
Cl Cl18 1 0.18928200 0.00000000 0.31617900 1.0
Cl Cl19 1 0.00000000 0.31071800 0.06617900 1.0
|
[
[
4.158766236211936,
1.4248882440932962,
1.4015688797372872
],
[
0,
0,
0
],
[
-0.9170275198556604,
2.148144418136123,
1.2525827862391072
],
[
-0.28740103883618273,
1.8020732609637202,
4.793627603152128
],
[
0.8276317183309914,
5.322367959502759,
1.5505577756951978
],
[
1.4572581993504694,
4.9762968023303555,
-1.9904926473917812
],
[
2.827105493843532,
2.8186512293826187,
3.2204988381438864
],
[
-1.728132754425088,
5.322362259949782,
-0.32054170012825955
],
[
-2.2868748143487236,
4.305789991083861,
3.12368654070344
],
[
2.2683634339198964,
1.8020789605166971,
-0.417368161024415
]
] |
[
[
6.7512001671882915,
0,
-2.139478740053629
],
[
-3.618535556717129,
5.699552976373184,
-2.1394787408899623
],
[
0,
0,
7.08209524
]
] |
[
92,
92,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.191054
| 0
| 0
| 141
| 141
|
[
"Cl",
"U"
] |
mp-864974
|
mp-864974
|
Hf2CuOs
|
# generated using pymatgen
data_Hf2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60123009
_cell_length_b 4.60123009
_cell_length_c 4.60123009
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CuOs
_chemical_formula_sum 'Hf2 Cu1 Os1'
_cell_volume 68.88217574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Hf2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50712200
_cell_length_b 6.50712200
_cell_length_c 6.50712200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CuOs
_chemical_formula_sum 'Hf8 Cu4 Os4'
_cell_volume 275.52870256
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.9847821465973583,
2.817666477410081,
6.901845134999999
],
[
1.3282607155324533,
0.9392221591366954,
2.3006150450000016
],
[
2.6565214310649057,
1.8784443182733883,
4.6012300900000005
],
[
0,
0,
0
]
] |
[
[
3.9847821465973583,
0,
2.3006150450000002
],
[
1.328260715532452,
3.756888636546773,
2.3006150450000002
],
[
0,
0,
4.601230089999999
]
] |
[
72,
72,
29,
76
] |
[
1,
1,
1
] | -0.427814
| 0
| 0.012213
| 225
| 225
|
[
"Hf",
"Cu",
"Os"
] |
mp-696597
|
mp-696597
|
B5H9
|
# generated using pymatgen
data_B5H9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81015185
_cell_length_b 5.81015185
_cell_length_c 5.81015185
_cell_angle_alpha 102.15931241
_cell_angle_beta 102.15931241
_cell_angle_gamma 125.36187854
_symmetry_Int_Tables_number 1
_chemical_formula_structural B5H9
_chemical_formula_sum 'B5 H9'
_cell_volume 142.11289544
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.77006600 0.77006600 0.00000000 1
B B1 1 0.98220200 0.80913800 0.82693600 1
B B2 1 0.98220200 0.15526600 0.17306400 1
B B3 1 0.15526600 0.98220200 0.17306400 1
B B4 1 0.80913800 0.98220200 0.82693600 1
H H5 1 0.54743200 0.54743200 0.00000000 1
H H6 1 0.95463600 0.62017500 0.66554000 1
H H7 1 0.95463600 0.28909600 0.33446000 1
H H8 1 0.28909600 0.95463600 0.33446000 1
H H9 1 0.62017500 0.95463600 0.66554000 1
H H10 1 0.01599900 0.01599900 0.73292300 1
H H11 1 0.28307600 0.28307600 0.26707700 1
H H12 1 0.01599900 0.28307600 0.00000000 1
H H13 1 0.28307600 0.01599900 0.00000000 1
|
# generated using pymatgen
data_B5H9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30033200
_cell_length_b 7.30033200
_cell_length_c 5.33308200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B5H9
_chemical_formula_sum 'B10 H18'
_cell_volume 284.22579038
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 0.00000000 0.22993400 1.0
B B1 1 0.82693600 0.00000000 0.01779800 1.0
B B2 1 0.17306400 0.00000000 0.01779800 1.0
B B3 1 0.50000000 0.67306400 0.51779800 1.0
B B4 1 0.50000000 0.32693600 0.51779800 1.0
B B5 1 0.50000000 0.50000000 0.72993400 1.0
B B6 1 0.32693600 0.50000000 0.51779800 1.0
B B7 1 0.67306400 0.50000000 0.51779800 1.0
B B8 1 0.00000000 0.17306400 0.01779800 1.0
B B9 1 0.00000000 0.82693600 0.01779800 1.0
H H10 1 0.00000000 0.00000000 0.45256800 1.0
H H11 1 0.66553950 0.00000000 0.04536450 1.0
H H12 1 0.33446050 0.00000000 0.04536450 1.0
H H13 1 0.50000000 0.83446050 0.54536450 1.0
H H14 1 0.50000000 0.16553950 0.54536450 1.0
H H15 1 0.36646150 0.36646150 0.35046250 1.0
H H16 1 0.13353850 0.13353850 0.85046250 1.0
H H17 1 0.13353850 0.86646150 0.85046250 1.0
H H18 1 0.36646150 0.63353850 0.35046250 1.0
H H19 1 0.50000000 0.50000000 0.95256800 1.0
H H20 1 0.16553950 0.50000000 0.54536450 1.0
H H21 1 0.83446050 0.50000000 0.54536450 1.0
H H22 1 0.00000000 0.33446050 0.04536450 1.0
H H23 1 0.00000000 0.66553950 0.04536450 1.0
H H24 1 0.86646150 0.86646150 0.85046250 1.0
H H25 1 0.63353850 0.63353850 0.35046250 1.0
H H26 1 0.63353850 0.36646150 0.35046250 1.0
H H27 1 0.86646150 0.13353850 0.85046250 1.0
|
[
[
3.648768752355293,
6.497915026849648e-17,
1.8848074613855894
],
[
6.613039771323689,
4.268738116893055,
4.421558991931724
],
[
5.063933771609256,
0.8933761421222195,
7.420448630214795
],
[
4.243912480761957,
0.8933761421222196,
3.197762939813985
],
[
2.694806480933415,
4.268738116893055,
6.19665257803811
],
[
2.5938721819160473,
6.534763985026561e-17,
1.3398902408381046
],
[
6.100052639100086,
3.435593523945026,
5.094311510902013
],
[
5.315686714005488,
1.7265207350702487,
6.6127588259102925
],
[
3.7309300867647694,
1.7265207350702485,
3.870512096209979
],
[
2.946559423357812,
3.435593523945026,
5.388956963596306
],
[
3.0776740349966487,
3.7834322690602518,
1.5898028564101028
],
[
0.7085467444185093,
1.3786819899550227,
6.176158654283888
],
[
3.710413444369938,
5.162114259015275,
6.1750445589749345
],
[
2.4449346255767503,
5.162114259015275,
2.814713003821193
]
] |
[
[
4.738254581237574,
0,
2.4475921042944235
],
[
2.3691272905315306,
5.162114259015275,
1.223796052102137
],
[
0,
0,
5.81015185
]
] |
[
5,
5,
5,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.163283
| 5.7318
| 0.02033
| 107
| 107
|
[
"B",
"H"
] |
mp-1188928
|
mp-1188928
|
In9Cu11
|
# generated using pymatgen
data_In9Cu11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39904300
_cell_length_b 7.53028800
_cell_length_c 10.40321756
_cell_angle_alpha 89.39468633
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In9Cu11
_chemical_formula_sum 'In9 Cu11'
_cell_volume 344.59838485
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69397100 0.85940400 1
In In1 1 0.00000000 0.30602900 0.14059600 1
In In2 1 0.50000000 0.19819600 0.34199300 1
In In3 1 0.50000000 0.80180400 0.65800700 1
In In4 1 0.00000000 0.38506400 0.62331000 1
In In5 1 0.00000000 0.61493600 0.37669000 1
In In6 1 0.50000000 0.85941000 0.11173400 1
In In7 1 0.50000000 0.14059000 0.88826600 1
In In8 1 0.00000000 0.00000000 0.50000000 1
Cu Cu9 1 0.00000000 0.00000000 0.00000000 1
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1
Cu Cu11 1 0.00000000 0.02975700 0.75076900 1
Cu Cu12 1 0.00000000 0.97024300 0.24923100 1
Cu Cu13 1 0.50000000 0.52684500 0.23701600 1
Cu Cu14 1 0.50000000 0.47315500 0.76298400 1
Cu Cu15 1 0.00000000 0.34182200 0.88494300 1
Cu Cu16 1 0.00000000 0.65817800 0.11505700 1
Cu Cu17 1 0.50000000 0.82685300 0.38028000 1
Cu Cu18 1 0.50000000 0.17314700 0.61972000 1
Cu Cu19 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_In9Cu11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53028800
_cell_length_b 4.39904300
_cell_length_c 10.40321756
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.60531367
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In9Cu11
_chemical_formula_sum 'In9 Cu11'
_cell_volume 344.59838475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69397100 0.00000000 0.14059600 1.0
In In1 1 0.30602900 0.00000000 0.85940400 1.0
In In2 1 0.19819600 0.50000000 0.65800700 1.0
In In3 1 0.80180400 0.50000000 0.34199300 1.0
In In4 1 0.38506400 0.00000000 0.37669000 1.0
In In5 1 0.61493600 0.00000000 0.62331000 1.0
In In6 1 0.85941000 0.50000000 0.88826600 1.0
In In7 1 0.14059000 0.50000000 0.11173400 1.0
In In8 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.02975700 0.00000000 0.24923100 1.0
Cu Cu12 1 0.97024300 0.00000000 0.75076900 1.0
Cu Cu13 1 0.52684500 0.50000000 0.76298400 1.0
Cu Cu14 1 0.47315500 0.50000000 0.23701600 1.0
Cu Cu15 1 0.34182200 0.00000000 0.11505700 1.0
Cu Cu16 1 0.65817800 0.00000000 0.88494300 1.0
Cu Cu17 1 0.82685300 0.50000000 0.61972000 1.0
Cu Cu18 1 0.17314700 0.50000000 0.38028000 1.0
Cu Cu19 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.411012264356674e-16,
2.3043579019503033,
8.916220990095393
],
[
-3.19970196323834e-16,
5.225509862053446,
1.4074426915504457
],
[
2.1995214999999995,
6.037478092649262,
3.494040965117202
],
[
2.1995215,
1.4923896713544875,
6.829622716528638
],
[
-2.835294164260368e-16,
4.63038676332541,
6.4355089935840075
],
[
4.399043,
2.8994810006783394,
3.8881546880618343
],
[
2.1995215,
1.0586241089412871,
1.1512086310912288
],
[
2.1995214999999995,
6.471243655062462,
9.172455050554612
],
[
0,
0,
5.201608779999999
],
[
0,
0,
0
],
[
2.1995214999999995,
3.7649338820018747,
5.16183184082292
],
[
-4.47351320432447e-16,
7.30580148895029,
7.733226650707665
],
[
-1.3720102327054475e-17,
0.22406627505345983,
2.5904370309381752
],
[
2.1995215,
3.5627945818771942,
2.428087697888298
],
[
2.1995214999999995,
3.9670731821265552,
7.895575983757543
],
[
-3.0346706688900313e-16,
4.9559933051764595,
9.153893944651696
],
[
-1.576043558704983e-16,
2.5738744588272895,
1.1697697369941449
],
[
2.1995215,
1.3037740137339575,
3.9423610583414126
],
[
2.1995214999999995,
6.226093750269793,
6.381302623304429
],
[
2.1995214999999995,
3.7649338820018747,
10.36344062082292
]
] |
[
[
4.399043,
0,
2.693636964630785e-16
],
[
-4.610714227595015e-16,
7.5298677640037495,
-0.07955387835415881
],
[
0,
0,
10.40321756
]
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | 0.010057
| 0
| 0.01519
| 10
| 10
|
[
"Cu",
"In"
] |
mp-863670
|
mp-863670
|
Pm2CuRh
|
# generated using pymatgen
data_Pm2CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00953759
_cell_length_b 5.00953759
_cell_length_c 5.00953759
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CuRh
_chemical_formula_sum 'Pm2 Cu1 Rh1'
_cell_volume 88.89512015
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pm2CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08455600
_cell_length_b 7.08455600
_cell_length_c 7.08455600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CuRh
_chemical_formula_sum 'Pm8 Cu4 Rh4'
_cell_volume 355.58048076
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.338386814153075,
3.06770273569794,
7.514306385
],
[
1.446128938051025,
1.0225675785659805,
2.5047687950000004
],
[
2.8922578761020494,
2.04513515713196,
5.00953759
],
[
0,
0,
0
]
] |
[
[
4.338386814153074,
0,
2.5047687950000004
],
[
1.4461289380510256,
4.09027031426392,
2.5047687950000004
],
[
0,
0,
5.00953759
]
] |
[
61,
61,
29,
45
] |
[
1,
1,
1
] | -0.442002
| 0
| 0
| 225
| 225
|
[
"Cu",
"Pm",
"Rh"
] |
mp-4093
|
mp-4093
|
Cu3(PO4)2
|
# generated using pymatgen
data_Cu3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90924900
_cell_length_b 5.61087891
_cell_length_c 6.25041956
_cell_angle_alpha 106.53278663
_cell_angle_beta 87.18385230
_cell_angle_gamma 112.39300060
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3(PO4)2
_chemical_formula_sum 'Cu3 P2 O8'
_cell_volume 152.26338985
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.26719500 0.78987000 0.32104600 1
Cu Cu1 1 0.73280500 0.21013000 0.67895400 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
P P3 1 0.35704700 0.66770700 0.78416100 1
P P4 1 0.64295300 0.33229300 0.21583900 1
O O5 1 0.37732700 0.86388900 0.64017000 1
O O6 1 0.62267300 0.13611100 0.35983000 1
O O7 1 0.22004200 0.77947400 0.00651300 1
O O8 1 0.77995800 0.22052600 0.99348700 1
O O9 1 0.33655200 0.32502000 0.16094100 1
O O10 1 0.15448400 0.38076100 0.65975700 1
O O11 1 0.84551600 0.61923900 0.34024300 1
O O12 1 0.66344800 0.67498000 0.83905900 1
|
# generated using pymatgen
data_Cu3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90924900
_cell_length_b 5.61087891
_cell_length_c 6.25041956
_cell_angle_alpha 106.53278663
_cell_angle_beta 87.18385230
_cell_angle_gamma 112.39300060
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3(PO4)2
_chemical_formula_sum 'Cu3 P2 O8'
_cell_volume 152.26339003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.26719500 0.78987000 0.32104600 1.0
Cu Cu1 1 0.73280500 0.21013000 0.67895400 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
P P3 1 0.35704700 0.66770700 0.78416100 1.0
P P4 1 0.64295300 0.33229300 0.21583900 1.0
O O5 1 0.37732700 0.86388900 0.64017000 1.0
O O6 1 0.62267300 0.13611100 0.35983000 1.0
O O7 1 0.22004200 0.77947400 0.00651300 1.0
O O8 1 0.77995800 0.22052600 0.99348700 1.0
O O9 1 0.33655200 0.32502000 0.16094100 1.0
O O10 1 0.15448400 0.38076100 0.65975700 1.0
O O11 1 0.84551600 0.61923900 0.34024300 1.0
O O12 1 0.66344800 0.67498000 0.83905900 1.0
|
[
[
5.221534132060448,
3.9242049799392005,
5.681647236846118
],
[
1.7433361656587913,
1.043960642174819,
2.406623888424658
],
[
0,
0,
0
],
[
4.5291158624398715,
3.3172789630448856,
2.5702600571514957
],
[
2.4357544352793683,
1.6508866590691338,
5.518011068119279
],
[
4.834115539486441,
4.291943631122458,
3.778607501241515
],
[
2.1307547582327984,
0.6762219909915614,
4.309663624029259
],
[
5.431308517444837,
3.8725559301317034,
7.642384828031233
],
[
1.533561780274403,
1.0956096919823164,
0.445886297239542
],
[
3.9231430093331623,
1.6147531904994985,
5.923437322180653
],
[
4.930793581671313,
1.8916837104417563,
2.93854149205663
],
[
2.0340767160479256,
3.0764819116722633,
5.149729633214144
],
[
3.041727288386078,
3.353412431614521,
2.164833803090121
]
] |
[
[
4.9033202488223635,
0,
0.24119759843247582
],
[
2.0615500488968768,
4.96816562211402,
1.596653966838298
],
[
0,
0,
6.25041956
]
] |
[
29,
29,
29,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.867173
| 0
| 0
| 2
| 2
|
[
"Cu",
"O",
"P"
] |
mp-864674
|
mp-864674
|
Ho2AlZn
|
# generated using pymatgen
data_Ho2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06248575
_cell_length_b 5.06248575
_cell_length_c 5.06248575
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2AlZn
_chemical_formula_sum 'Ho2 Al1 Zn1'
_cell_volume 91.74374036
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ho2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15943601
_cell_length_b 7.15943601
_cell_length_c 7.15943601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2AlZn
_chemical_formula_sum 'Ho8 Al4 Zn4'
_cell_volume 366.97496251
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.75000000 1.0
Ho Ho1 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho2 1 0.75000000 0.75000000 0.25000000 1.0
Ho Ho3 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho4 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho5 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho6 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho7 1 0.25000000 0.75000000 0.25000000 1.0
Al Al8 1 0.00000000 0.50000000 0.00000000 1.0
Al Al9 1 0.00000000 0.00000000 0.50000000 1.0
Al Al10 1 0.50000000 0.50000000 0.50000000 1.0
Al Al11 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn12 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn13 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn14 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.3842412657967165,
3.100126729402751,
7.593728625
],
[
1.4614137552655724,
1.033375576467584,
2.5312428750000002
],
[
2.9228275105311443,
2.0667511529351668,
5.06248575
],
[
0,
0,
0
]
] |
[
[
4.3842412657967165,
0,
2.5312428750000002
],
[
1.4614137552655724,
4.133502305870334,
2.5312428750000002
],
[
0,
0,
5.06248575
]
] |
[
67,
67,
13,
30
] |
[
1,
1,
1
] | -0.381318
| 0
| 0.000876
| 225
| 225
|
[
"Ho",
"Al",
"Zn"
] |
mp-1225482
|
mp-1225482
|
LaCeAl2O6
|
# generated using pymatgen
data_LaCeAl2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38443252
_cell_length_b 5.38443252
_cell_length_c 5.38443281
_cell_angle_alpha 60.09763848
_cell_angle_beta 60.09763848
_cell_angle_gamma 60.09762702
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeAl2O6
_chemical_formula_sum 'La1 Ce1 Al2 O6'
_cell_volume 110.62786966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
Al Al2 1 0.74994200 0.74994200 0.74994200 1
Al Al3 1 0.25005800 0.25005800 0.25005800 1
O O4 1 0.97313800 0.02686200 0.50000000 1
O O5 1 0.50000000 0.97313800 0.02686200 1
O O6 1 0.02686200 0.50000000 0.97313800 1
O O7 1 0.00000000 0.52575300 0.47424700 1
O O8 1 0.47424700 0.00000000 0.52575300 1
O O9 1 0.52575300 0.47424700 0.00000000 1
|
# generated using pymatgen
data_LaCeAl2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39237654
_cell_length_b 5.39237654
_cell_length_c 13.17937219
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeAl2O6
_chemical_formula_sum 'La3 Ce3 Al6 O18'
_cell_volume 331.88358769
_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
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.66666667 0.33333333 0.33333333 1.0
La La2 1 0.33333333 0.66666667 0.66666667 1.0
Ce Ce3 1 0.33333333 0.66666667 0.16666667 1.0
Ce Ce4 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce5 1 0.66666667 0.33333333 0.83333333 1.0
Al Al6 1 0.33333333 0.66666667 0.41660867 1.0
Al Al7 1 0.33333333 0.66666667 0.91672467 1.0
Al Al8 1 0.00000000 0.00000000 0.74994200 1.0
Al Al9 1 1.00000000 0.00000000 0.25005800 1.0
Al Al10 1 0.66666667 0.33333333 0.08327533 1.0
Al Al11 1 0.66666667 0.33333333 0.58339133 1.0
O O12 1 0.80647133 0.66666667 0.16666667 1.0
O O13 1 0.33333333 0.13980467 0.16666667 1.0
O O14 1 0.86019533 0.19352867 0.16666667 1.0
O O15 1 0.00000000 0.52575300 0.00000000 1.0
O O16 1 0.47424700 0.47424700 0.00000000 1.0
O O17 1 0.19241967 0.33333333 0.33333333 1.0
O O18 1 0.47313800 0.00000000 0.50000000 1.0
O O19 1 0.00000000 0.47313800 0.50000000 1.0
O O20 1 0.52686200 0.52686200 0.50000000 1.0
O O21 1 0.66666667 0.85908633 0.33333333 1.0
O O22 1 0.14091367 0.80758033 0.33333333 1.0
O O23 1 0.85908633 0.66666667 0.66666667 1.0
O O24 1 0.13980467 0.33333333 0.83333333 1.0
O O25 1 0.66666667 0.80647133 0.83333333 1.0
O O26 1 0.19352867 0.86019533 0.83333333 1.0
O O27 1 0.33333333 0.19241967 0.66666667 1.0
O O28 1 0.80758033 0.14091367 0.66666667 1.0
O O29 1 0.52575300 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.110225104466326,
2.2008861296550424,
5.376482386731502
],
[
1.5554733383452812,
1.100698367618561,
2.688864865322613
],
[
4.664976870587371,
3.301073891691524,
8.064099908140392
],
[
4.5839660496635375,
0.11824040642958822,
5.376482386731501
],
[
0.9017889463907323,
2.2008861296550424,
6.654033919524802
],
[
3.8449203173447093,
4.283531852880498,
4.098930853938201
],
[
3.7664263608868014,
4.401772259310085,
6.78815277392565
],
[
0.8163965106511178,
2.3142449706490553,
3.964811999537352
],
[
3.19044113142181,
2.0875272886610303,
2.6842659817315013
]
] |
[
[
4.667636414905576,
0,
2.6842659817315013
],
[
1.552813794027077,
4.401772259310085,
2.6842659817315013
],
[
0,
0,
5.38443281
]
] |
[
57,
58,
13,
13,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.666583
| 0.0268
| 0.005069
| 155
| 155
|
[
"Al",
"Ce",
"La",
"O"
] |
mp-974325
|
mp-974325
|
NdDy3
|
# generated using pymatgen
data_NdDy3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28386601
_cell_length_b 7.28386601
_cell_length_c 5.73622300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000005
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdDy3
_chemical_formula_sum 'Nd2 Dy6'
_cell_volume 263.56064017
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.25000000 1
Nd Nd1 1 0.33333300 0.66666700 0.75000000 1
Dy Dy2 1 0.83469100 0.16530900 0.75000000 1
Dy Dy3 1 0.33061700 0.16530900 0.75000000 1
Dy Dy4 1 0.83469100 0.66938300 0.75000000 1
Dy Dy5 1 0.16530900 0.83469100 0.25000000 1
Dy Dy6 1 0.66938300 0.83469100 0.25000000 1
Dy Dy7 1 0.16530900 0.33061700 0.25000000 1
|
# generated using pymatgen
data_NdDy3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28386601
_cell_length_b 7.28386601
_cell_length_c 5.73622300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdDy3
_chemical_formula_sum 'Nd2 Dy6'
_cell_volume 263.56064064
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.25000000 1.0
Nd Nd1 1 0.33333333 0.66666667 0.75000000 1.0
Dy Dy2 1 0.83469100 0.16530900 0.75000000 1.0
Dy Dy3 1 0.33061800 0.16530900 0.75000000 1.0
Dy Dy4 1 0.83469100 0.66938200 0.75000000 1.0
Dy Dy5 1 0.16530900 0.83469100 0.25000000 1.0
Dy Dy6 1 0.66938200 0.83469100 0.25000000 1.0
Dy Dy7 1 0.16530900 0.33061800 0.25000000 1.0
|
[
[
4.302167250000001,
2.102670999747938,
3.641933006834927
],
[
1.4340557500000015,
4.205341999495876,
3.6698537277156295e-9
],
[
1.4340557500000004,
1.0427713208919958,
1.8061329102806252
],
[
1.4340557500000015,
4.222476665472821,
3.641936650617811
],
[
1.4340557499999997,
1.0427713208919958,
5.477740385405364
],
[
4.302167250000002,
5.265241678351817,
1.8358001002241557
],
[
4.302167250000001,
2.085536333770992,
-0.0000036401130309692256
],
[
4.302167250000002,
5.265241678351817,
-1.8358073749005837
]
] |
[
[
5.736223,
0,
3.512423568072714e-16
],
[
2.415066112132917e-15,
6.308012999243813,
-3.641932999495219
],
[
0,
0,
7.28386601
]
] |
[
60,
60,
66,
66,
66,
66,
66,
66
] |
[
1,
1,
1
] | 0.021062
| 0
| 0.021062
| 194
| 194
|
[
"Nd",
"Dy"
] |
mp-1205514
|
mp-1205514
|
Ba2PuTaO6
|
# generated using pymatgen
data_Ba2PuTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10192281
_cell_length_b 6.10192281
_cell_length_c 6.10192281
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PuTaO6
_chemical_formula_sum 'Ba2 Pu1 Ta1 O6'
_cell_volume 160.65162818
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Pu Pu2 1 0.50000000 0.50000000 0.50000000 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76567800 0.23432200 0.23432200 1
O O5 1 0.23432200 0.76567800 0.76567800 1
O O6 1 0.23432200 0.76567800 0.23432200 1
O O7 1 0.76567800 0.23432200 0.76567800 1
O O8 1 0.23432200 0.23432200 0.76567800 1
O O9 1 0.76567800 0.76567800 0.23432200 1
|
# generated using pymatgen
data_Ba2PuTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62942199
_cell_length_b 8.62942199
_cell_length_c 8.62942199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PuTaO6
_chemical_formula_sum 'Ba8 Pu4 Ta4 O24'
_cell_volume 642.60651147
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Pu Pu8 1 0.00000000 0.50000000 0.00000000 1.0
Pu Pu9 1 0.00000000 0.00000000 0.50000000 1.0
Pu Pu10 1 0.50000000 0.50000000 0.50000000 1.0
Pu Pu11 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta12 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta13 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta14 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.23432200 0.00000000 1.0
O O17 1 0.00000000 0.76567800 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.73432200 1.0
O O19 1 0.00000000 0.50000000 0.26567800 1.0
O O20 1 0.73432200 0.50000000 0.00000000 1.0
O O21 1 0.76567800 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.73432200 0.50000000 1.0
O O23 1 0.00000000 0.26567800 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.23432200 1.0
O O25 1 0.00000000 0.00000000 0.76567800 1.0
O O26 1 0.73432200 0.00000000 0.50000000 1.0
O O27 1 0.76567800 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.23432200 0.50000000 1.0
O O29 1 0.50000000 0.76567800 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.23432200 1.0
O O31 1 0.50000000 0.50000000 0.76567800 1.0
O O32 1 0.23432200 0.50000000 0.50000000 1.0
O O33 1 0.26567800 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.73432200 0.00000000 1.0
O O35 1 0.50000000 0.26567800 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.73432200 1.0
O O37 1 0.50000000 0.00000000 0.26567800 1.0
O O38 1 0.23432200 0.00000000 0.00000000 1.0
O O39 1 0.26567800 0.50000000 0.00000000 1.0
|
[
[
5.284420165391726,
3.7366493335874265,
9.152884215000002
],
[
1.7614733884639069,
1.245549777862477,
3.050961405000001
],
[
3.5229467769278164,
2.4910995557249516,
6.101922810000002
],
[
0,
0,
0
],
[
2.5869773231271878,
3.814760251256739,
4.480776161684821
],
[
4.458916230728446,
1.1674388601931645,
7.723069458315181
],
[
2.586977323127188,
3.814760251256738,
7.72306945831518
],
[
4.458916230728445,
1.1674388601931656,
4.480776161684822
],
[
1.6510078693265597,
1.1674388601931645,
6.1019228100000005
],
[
5.394885684529073,
3.8147602512567387,
6.101922810000001
]
] |
[
[
5.284420165391726,
0,
3.0509614050000007
],
[
1.7614733884639087,
4.982199111449901,
3.0509614050000002
],
[
0,
0,
6.10192281
]
] |
[
56,
56,
94,
73,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.384492
| 0
| 0.009338
| 225
| 225
|
[
"Ba",
"O",
"Pu",
"Ta"
] |
mp-1029026
|
mp-1029026
|
MoW3(SeS)4
|
# generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25338024
_cell_length_b 3.25338024
_cell_length_c 36.88149400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000479
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3(SeS)4
_chemical_formula_sum 'Mo1 W3 Se4 S4'
_cell_volume 338.07165827
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.66666700 0.33333300 0.28179000 1
W W1 1 0.33333300 0.66666700 0.09391300 1
W W2 1 0.33333300 0.66666700 0.46964600 1
W W3 1 0.66666700 0.33333300 0.65754500 1
Se Se4 1 0.33333300 0.66666700 0.32781000 1
Se Se5 1 0.33333300 0.66666700 0.70388800 1
Se Se6 1 0.33333300 0.66666700 0.23577600 1
Se Se7 1 0.33333300 0.66666700 0.61122600 1
S S8 1 0.66666700 0.33333300 0.05188500 1
S S9 1 0.66666700 0.33333300 0.42765500 1
S S10 1 0.66666700 0.33333300 0.13593600 1
S S11 1 0.66666700 0.33333300 0.51167800 1
|
# generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25338024
_cell_length_b 3.25338024
_cell_length_c 36.88149400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3(SeS)4
_chemical_formula_sum 'Mo1 W3 Se4 S4'
_cell_volume 338.07167553
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.66666667 0.33333333 0.28179000 1.0
W W1 1 0.33333333 0.66666667 0.09391300 1.0
W W2 1 0.33333333 0.66666667 0.46964600 1.0
W W3 1 0.66666667 0.33333333 0.65754500 1.0
Se Se4 1 0.33333333 0.66666667 0.32781000 1.0
Se Se5 1 0.33333333 0.66666667 0.70388800 1.0
Se Se6 1 0.33333333 0.66666667 0.23577600 1.0
Se Se7 1 0.33333333 0.66666667 0.61122600 1.0
S S8 1 0.66666667 0.33333333 0.05188500 1.0
S S9 1 0.66666667 0.33333333 0.42765500 1.0
S S10 1 0.66666667 0.33333333 0.13593600 1.0
S S11 1 0.66666667 0.33333333 0.51167800 1.0
|
[
[
-4.904735878349973e-16,
1.8783400026713282,
26.488657805740004
],
[
1.6266900022262913,
0.9391700013356641,
33.417842253978
],
[
1.6266900022262913,
0.9391700013356641,
19.560247868876
],
[
-4.904735878349973e-16,
1.8783400026713282,
12.63025202777
],
[
1.6266900022262913,
0.9391700013356641,
24.791371451860005
],
[
1.6266900022262913,
0.9391700013356641,
10.921052951328003
],
[
1.6266900022262913,
0.9391700013356641,
28.185722870656004
],
[
1.6266900022262913,
0.9391700013356641,
14.338565948356
],
[
-4.904735878349973e-16,
1.8783400026713282,
34.96789768381001
],
[
-4.904735878349973e-16,
1.8783400026713282,
21.10893868343
],
[
-4.904735878349973e-16,
1.8783400026713282,
31.867971231616
],
[
-4.904735878349973e-16,
1.8783400026713282,
18.010044913068004
]
] |
[
[
3.2533800044525836,
0,
9.216075482028134e-16
],
[
-1.6266900022262927,
2.817510004006992,
1.9921208486626237e-16
],
[
0,
0,
36.881494
]
] |
[
42,
74,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.027509
| 0.8002
| 0.076571
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
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