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-22142 | mp-22142 | SiSe2 | # generated using pymatgen
data_SiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03583053
_cell_length_b 7.03583053
_cell_length_c 7.03583053
_cell_angle_alpha 100.20558128
_cell_angle_beta 100.20558128
_cell_angle_gamma 130.21358566
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiSe2
_chemical_formula_sum 'Si2 Se4'
_cell_volume 241.26188759
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Si Si1 1 0.25000000 0.75000000 0.50000000 1
Se Se2 1 0.13789300 0.36210700 0.50000000 1
Se Se3 1 0.63789300 0.13789300 0.77578700 1
Se Se4 1 0.86210700 0.63789300 0.50000000 1
Se Se5 1 0.36210700 0.86210700 0.22421300 1
| # generated using pymatgen
data_SiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02573600
_cell_length_b 9.02573600
_cell_length_c 5.92316000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiSe2
_chemical_formula_sum 'Si4 Se8'
_cell_volume 482.52377489
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.25000000 1.0
Si Si1 1 0.50000000 0.00000000 0.75000000 1.0
Si Si2 1 0.00000000 0.50000000 0.75000000 1.0
Si Si3 1 0.00000000 0.50000000 0.25000000 1.0
Se Se4 1 0.36210700 0.13789300 0.00000000 1.0
Se Se5 1 0.63789300 0.13789300 0.50000000 1.0
Se Se6 1 0.63789300 0.86210700 0.00000000 1.0
Se Se7 1 0.36210700 0.86210700 0.50000000 1.0
Se Se8 1 0.86210700 0.63789300 0.50000000 1.0
Se Se9 1 0.13789300 0.63789300 0.00000000 1.0
Se Se10 1 0.13789300 0.36210700 0.50000000 1.0
Se Se11 1 0.86210700 0.36210700 0.00000000 1.0
| [
[
5.372862450475627,
3.191079564704237,
6.011140778605101
],
[
2.6864312252245655,
3.191079564704237,
4.764528021796403
],
[
5.975197941214068,
3.191079564704237,
8.231032369806787
],
[
4.029644151404256,
4.951196084526412,
5.387833153581214
],
[
2... | [
[
5.372862450502123,
0,
2.493225513617397
],
[
2.6864312251980693,
6.382159129408474,
1.2466127567841074
],
[
0,
0,
7.03583053
]
] | [
14,
14,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.761846 | 2.2369 | 0.003797 | 140 | 140 | [
"Se",
"Si"
] |
mp-1111657 | mp-1111657 | K2LiTmCl6 | # generated using pymatgen
data_K2LiTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29792322
_cell_length_b 7.29792322
_cell_length_c 7.29792322
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiTmCl6
_chemical_formula_sum 'K2 Li1 Tm1 Cl6'
_cell_volume 274.84185596
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Tm Tm3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.74896000 0.25104000 0.25104000 1
Cl Cl5 1 0.25104000 0.25104000 0.74896000 1
Cl Cl6 1 0.25104000 0.74896000 0.74896000 1
Cl Cl7 1 0.25104000 0.74896000 0.25104000 1
Cl Cl8 1 0.74896000 0.25104000 0.74896000 1
Cl Cl9 1 0.74896000 0.74896000 0.25104000 1
| # generated using pymatgen
data_K2LiTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32082199
_cell_length_b 10.32082199
_cell_length_c 10.32082199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiTmCl6
_chemical_formula_sum 'K8 Li4 Tm4 Cl24'
_cell_volume 1099.36742220
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm12 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm13 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm14 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25104000 0.00000000 1.0
Cl Cl17 1 0.75104000 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74896000 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75104000 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24896000 1.0
Cl Cl21 1 0.74896000 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75104000 0.50000000 1.0
Cl Cl23 1 0.75104000 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24896000 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25104000 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74896000 1.0
Cl Cl27 1 0.74896000 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25104000 0.50000000 1.0
Cl Cl29 1 0.25104000 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74896000 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25104000 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74896000 1.0
Cl Cl33 1 0.24896000 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75104000 0.00000000 1.0
Cl Cl35 1 0.25104000 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24896000 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75104000 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24896000 1.0
Cl Cl39 1 0.24896000 0.50000000 0.00000000 1.0
| [
[
2.1067289677961094,
1.4896823392507628,
3.648961609999999
],
[
6.320186903388331,
4.469047017752295,
10.94688483
],
[
4.2134579355922215,
2.9793646785015295,
7.2979232199999995
],
[
0,
0,
0
],
[
3.1644754479471797,
4.462849939221012,
5.48... | [
[
6.320186903388332,
0,
3.6489616099999993
],
[
2.106728967796109,
5.958729357003062,
3.648961609999999
],
[
0,
0,
7.29792322
]
] | [
19,
19,
3,
69,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.439874 | 5.064 | 0.015268 | 225 | 225 | [
"Cl",
"K",
"Li",
"Tm"
] |
mp-12004 | mp-12004 | Er2Al3Si2 | # generated using pymatgen
data_Er2Al3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45216541
_cell_length_b 5.45216541
_cell_length_c 6.60111968
_cell_angle_alpha 79.82301783
_cell_angle_beta 79.82301783
_cell_angle_gamma 43.14699713
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Al3Si2
_chemical_formula_sum 'Er2 Al3 Si2'
_cell_volume 131.74884235
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.61942300 0.61942300 0.67725100 1
Er Er1 1 0.38057700 0.38057700 0.32274900 1
Al Al2 1 0.30523200 0.30523200 0.86669800 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
Al Al4 1 0.69476800 0.69476800 0.13330200 1
Si Si5 1 0.09351400 0.09351400 0.36042700 1
Si Si6 1 0.90648600 0.90648600 0.63957300 1
| # generated using pymatgen
data_Er2Al3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14044600
_cell_length_b 4.00946200
_cell_length_c 6.60111968
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.95275115
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Al3Si2
_chemical_formula_sum 'Er4 Al6 Si4'
_cell_volume 263.49768488
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.61942300 0.00000000 0.32274900 1.0
Er Er1 1 0.88057700 0.50000000 0.67725100 1.0
Er Er2 1 0.11942300 0.50000000 0.32274900 1.0
Er Er3 1 0.38057700 0.00000000 0.67725100 1.0
Al Al4 1 0.80523200 0.50000000 0.13330200 1.0
Al Al5 1 0.00000000 0.00000000 0.00000000 1.0
Al Al6 1 0.69476800 0.00000000 0.86669800 1.0
Al Al7 1 0.30523200 0.00000000 0.13330200 1.0
Al Al8 1 0.50000000 0.50000000 0.00000000 1.0
Al Al9 1 0.19476800 0.50000000 0.86669800 1.0
Si Si10 1 0.59351400 0.50000000 0.63957300 1.0
Si Si11 1 0.90648600 0.00000000 0.36042700 1.0
Si Si12 1 0.09351400 0.00000000 0.63957300 1.0
Si Si13 1 0.40648600 0.50000000 0.36042700 1.0
| [
[
-8.594902370468373e-16,
3.7889217283442673,
3.737365191570884
],
[
2.004731000006409,
1.1889431036664257,
1.9004149896827442
],
[
2.0047310000064087,
1.9390575552021172,
5.345921809432973
],
[
0,
0,
0
],
[
-2.1241425257091984e-16,
3.038807276... | [
[
4.009462000012818,
0,
2.4550874023093213e-16
],
[
-2.0047310000064096,
4.977864832010694,
-0.9633394987463726
],
[
0,
0,
6.60111968
]
] | [
68,
68,
13,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.516424 | 0 | 0 | 12 | 12 | [
"Er",
"Al",
"Si"
] |
mp-1245913 | mp-1245913 | Mg(InN)2 | # generated using pymatgen
data_Mg(InN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34034114
_cell_length_b 3.34025056
_cell_length_c 8.00700564
_cell_angle_alpha 90.00000284
_cell_angle_beta 102.00886136
_cell_angle_gamma 119.99909775
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(InN)2
_chemical_formula_sum 'Mg1 In2 N2'
_cell_volume 75.10429037
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
In In1 1 0.87754500 0.43877300 0.31702000 1
In In2 1 0.12245500 0.56122700 0.68298000 1
N N3 1 0.55465300 0.27732600 0.83183000 1
N N4 1 0.44534700 0.72267400 0.16817000 1
| # generated using pymatgen
data_Mg(InN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34029598
_cell_length_b 3.34029598
_cell_length_c 23.31748143
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(InN)2
_chemical_formula_sum 'Mg3 In6 N6'
_cell_volume 225.31088502
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.66666667 0.33333333 0.33333333 1.0
Mg Mg2 1 0.33333333 0.66666667 0.66666667 1.0
In In3 1 0.66666667 0.33333333 0.77234000 1.0
In In4 1 0.66666667 0.33333333 0.89432667 1.0
In In5 1 0.33333333 0.66666667 0.10567333 1.0
In In6 1 0.33333333 0.66666667 0.22766000 1.0
In In7 1 0.00000000 0.00000000 0.43900667 1.0
In In8 1 0.00000000 0.00000000 0.56099333 1.0
N N9 1 0.33333333 0.66666667 0.94394333 1.0
N N10 1 0.00000000 0.00000000 0.72272333 1.0
N N11 1 0.00000000 0.00000000 0.27727667 1.0
N N12 1 0.66666667 0.33333333 0.05605667 1.0
N N13 1 0.66666667 0.33333333 0.61061000 1.0
N N14 1 0.33333333 0.66666667 0.38939000 1.0
| [
[
0,
0,
0
],
[
-0.0000018716739004351206,
2.464251120927504,
1.9284859451946688
],
[
1.6701269220006392,
0.34386825862283715,
5.383518401251566
],
[
0.0000015427363176708194,
1.557531838225735,
6.274982903131586
],
[
1.6701235075904208,
1.25058... | [
[
3.340250559999996,
0,
1.6556737103240863e-7
],
[
-1.6701255096732568,
2.808119379550341,
-0.6950014591211364
],
[
0,
0,
8.00700564
]
] | [
12,
49,
49,
7,
7
] | [
1,
1,
1
] | -0.299264 | 0.9213 | 0.041294 | 166 | 166 | [
"In",
"Mg",
"N"
] |
mp-1078908 | mp-1078908 | Ca2CdP2 | # generated using pymatgen
data_Ca2CdP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33351010
_cell_length_b 8.33351010
_cell_length_c 7.08801200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.71882115
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CdP2
_chemical_formula_sum 'Ca4 Cd2 P4'
_cell_volume 240.75452047
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29887000 0.70113000 0.92629000 1
Ca Ca1 1 0.70113000 0.29887000 0.42629000 1
Ca Ca2 1 0.46483900 0.53516100 0.26987200 1
Ca Ca3 1 0.53516100 0.46483900 0.76987200 1
Cd Cd4 1 0.09919800 0.90080200 0.10824900 1
Cd Cd5 1 0.90080200 0.09919800 0.60824900 1
P P6 1 0.06284200 0.93715800 0.47976300 1
P P7 1 0.93715800 0.06284200 0.97976300 1
P P8 1 0.31924600 0.68075400 0.50449500 1
P P9 1 0.68075400 0.31924600 0.00449500 1
| # generated using pymatgen
data_Ca2CdP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21267000
_cell_length_b 16.12584800
_cell_length_c 7.08801200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CdP2
_chemical_formula_sum 'Ca8 Cd4 P8'
_cell_volume 481.50904111
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70113000 0.92629000 1.0
Ca Ca1 1 0.50000000 0.79887000 0.42629000 1.0
Ca Ca2 1 0.00000000 0.53516100 0.26987200 1.0
Ca Ca3 1 0.50000000 0.96483900 0.76987200 1.0
Ca Ca4 1 0.50000000 0.20113000 0.92629000 1.0
Ca Ca5 1 0.00000000 0.29887000 0.42629000 1.0
Ca Ca6 1 0.50000000 0.03516100 0.26987200 1.0
Ca Ca7 1 0.00000000 0.46483900 0.76987200 1.0
Cd Cd8 1 0.00000000 0.90080200 0.10824900 1.0
Cd Cd9 1 0.50000000 0.59919800 0.60824900 1.0
Cd Cd10 1 0.50000000 0.40080200 0.10824900 1.0
Cd Cd11 1 0.00000000 0.09919800 0.60824900 1.0
P P12 1 0.00000000 0.93715800 0.47976300 1.0
P P13 1 0.50000000 0.56284200 0.97976300 1.0
P P14 1 0.00000000 0.68075400 0.50449500 1.0
P P15 1 0.50000000 0.81924600 0.00449500 1.0
P P16 1 0.50000000 0.43715800 0.47976300 1.0
P P17 1 0.00000000 0.06284200 0.97976300 1.0
P P18 1 0.50000000 0.18075400 0.50449500 1.0
P P19 1 0.00000000 0.31924600 0.00449500 1.0
| [
[
1.2181600814827995,
6.56555463548,
4.663043702528346
],
[
2.8577260278048464,
3.0215486354799994,
2.605693671384546
],
[
1.8946308231551592,
1.912855974464,
7.252533113526194
],
[
2.1812552861324854,
5.456861974463999,
0.01620426038669649
],
[
0.... | [
[
4.0758861092876435,
0,
-1.0647727260871092
],
[
1.1398392638379794e-15,
7.088012,
4.340155604059015e-16
],
[
0,
0,
8.3335101
]
] | [
20,
20,
20,
20,
48,
48,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.900806 | 1.2927 | 0 | 36 | 36 | [
"Ca",
"Cd",
"P"
] |
mp-1079968 | mp-1079968 | UGaFe | # generated using pymatgen
data_UGaFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56270230
_cell_length_b 6.56270230
_cell_length_c 3.96890700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000306
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGaFe
_chemical_formula_sum 'U3 Ga3 Fe3'
_cell_volume 148.03586629
_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
U U0 1 0.42180000 0.00000000 0.50000000 1
U U1 1 0.00000000 0.42180000 0.50000000 1
U U2 1 0.57820000 0.57820000 0.50000000 1
Ga Ga3 1 0.76161800 0.00000000 0.00000000 1
Ga Ga4 1 0.00000000 0.76161800 0.00000000 1
Ga Ga5 1 0.23838200 0.23838200 0.00000000 1
Fe Fe6 1 0.33333300 0.66666700 0.00000000 1
Fe Fe7 1 0.66666700 0.33333300 0.00000000 1
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_UGaFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56270230
_cell_length_b 6.56270230
_cell_length_c 3.96890700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGaFe
_chemical_formula_sum 'U3 Ga3 Fe3'
_cell_volume 148.03587069
_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
U U0 1 0.42180000 0.00000000 0.50000000 1.0
U U1 1 0.00000000 0.42180000 0.50000000 1.0
U U2 1 0.57820000 0.57820000 0.50000000 1.0
Ga Ga3 1 0.76161800 0.00000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.76161800 0.00000000 1.0
Ga Ga5 1 0.23838200 0.23838200 0.00000000 1.0
Fe Fe6 1 0.33333333 0.66666667 0.00000000 1.0
Fe Fe7 1 0.66666667 0.33333333 0.00000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.984453500000001,
3.286180465614521,
1.8972774104352907
],
[
1.9844535000000019,
5.683466734027189,
-0.5132030163226589
],
[
1.984453500000001,
2.3972862684126683,
5.17862851296205
],
[
5.187083341115411e-16,
1.35483616699087,
0.7822151221971387
],
... | [
[
3.968907,
0,
2.430254626831762e-16
],
[
2.1759542839289073e-15,
5.683466734027189,
-3.281350846462659
],
[
0,
0,
6.5627023
]
] | [
92,
92,
92,
31,
31,
31,
26,
26,
26
] | [
1,
1,
1
] | -0.197892 | 0 | 0 | 189 | 189 | [
"Fe",
"Ga",
"U"
] |
mp-1080153 | mp-1080153 | MoW(SeS)2 | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25695545
_cell_length_b 3.25695545
_cell_length_c 36.50742100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998883
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW(SeS)2
_chemical_formula_sum 'Mo2 W2 Se4 S4'
_cell_volume 335.37869537
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09391900 1
Mo Mo1 1 0.00000000 0.00000000 0.46967000 1
W W2 1 0.33333300 0.66666700 0.28180800 1
W W3 1 0.33333300 0.66666700 0.65759000 1
Se Se4 1 0.00000000 0.00000000 0.70441000 1
Se Se5 1 0.33333300 0.66666700 0.42308100 1
Se Se6 1 0.33333300 0.66666700 0.51617000 1
Se Se7 1 0.00000000 0.00000000 0.61072100 1
S S8 1 0.00000000 0.00000000 0.32427300 1
S S9 1 0.33333300 0.66666700 0.05154200 1
S S10 1 0.33333300 0.66666700 0.13627700 1
S S11 1 0.00000000 0.00000000 0.23928700 1
| # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25695545
_cell_length_b 3.25695545
_cell_length_c 36.50742100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW(SeS)2
_chemical_formula_sum 'Mo2 W2 Se4 S4'
_cell_volume 335.37865761
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09391900 1.0
Mo Mo1 1 0.00000000 0.00000000 0.46967000 1.0
W W2 1 0.33333333 0.66666667 0.28180800 1.0
W W3 1 0.33333333 0.66666667 0.65759000 1.0
Se Se4 1 0.00000000 0.00000000 0.70441000 1.0
Se Se5 1 0.33333333 0.66666667 0.42308100 1.0
Se Se6 1 0.33333333 0.66666667 0.51617000 1.0
Se Se7 1 0.00000000 0.00000000 0.61072100 1.0
S S8 1 0.00000000 0.00000000 0.32427300 1.0
S S9 1 0.33333333 0.66666667 0.05154200 1.0
S S10 1 0.33333333 0.66666667 0.13627700 1.0
S S11 1 0.00000000 0.00000000 0.23928700 1.0
| [
[
0,
0,
33.078680527101
],
[
0,
0,
19.36098057893
],
[
1.6284779999432,
0.9402019999852099,
26.219337702832
],
[
1.6284779999432,
0.9402019999852099,
12.50050602461
],
[
0,
0,
10.79122857339
],
[
1.6284779999432,
0.9402019999852... | [
[
3.2569559998863986,
0,
9.22620545264218e-16
],
[
-1.6284779999431989,
2.8206059999556303,
1.9943100334040136e-16
],
[
0,
0,
36.507421
]
] | [
42,
42,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.038864 | 0.5806 | 0.077113 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1215439 | mp-1215439 | ZnGaPSe | # generated using pymatgen
data_ZnGaPSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92062045
_cell_length_b 6.92062045
_cell_length_c 6.92061983
_cell_angle_alpha 33.24869328
_cell_angle_beta 33.24869328
_cell_angle_gamma 33.24869694
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGaPSe
_chemical_formula_sum 'Zn1 Ga1 P1 Se1'
_cell_volume 88.70622206
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00531900 0.00531900 0.00531900 1
Ga Ga1 1 0.49538800 0.49538800 0.49538800 1
P P2 1 0.12581200 0.12581200 0.12581200 1
Se Se3 1 0.62348000 0.62348000 0.62348000 1
| # generated using pymatgen
data_ZnGaPSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95991770
_cell_length_b 3.95991770
_cell_length_c 19.59622461
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGaPSe
_chemical_formula_sum 'Zn3 Ga3 P3 Se3'
_cell_volume 266.11867961
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00531900 1.0
Zn Zn1 1 0.66666667 0.33333333 0.33865233 1.0
Zn Zn2 1 0.33333333 0.66666667 0.67198567 1.0
Ga Ga3 1 0.33333333 0.66666667 0.16205467 1.0
Ga Ga4 1 0.00000000 0.00000000 0.49538800 1.0
Ga Ga5 1 0.66666667 0.33333333 0.82872133 1.0
P P6 1 0.00000000 0.00000000 0.12581200 1.0
P P7 1 0.66666667 0.33333333 0.45914533 1.0
P P8 1 0.33333333 0.66666667 0.79247867 1.0
Se Se9 1 0.33333333 0.66666667 0.29014667 1.0
Se Se10 1 0.00000000 0.00000000 0.62348000 1.0
Se Se11 1 0.66666667 0.33333333 0.95681333 1.0
| [
[
0.029373992121842246,
0.017967856628806983,
6.822239440835561
],
[
2.7357629647029866,
1.6734462417054776,
4.678527829318845
],
[
0.6947923851914302,
0.4249994318825841,
4.593597171312955
],
[
3.4431465704316992,
2.10614763130825,
2.309334219833731
]
] | [
[
3.7943973401065505,
0,
1.132914219108017
],
[
1.728067807823934,
3.3780516316614,
1.132914219108017
],
[
0,
0,
6.92061983
]
] | [
30,
31,
15,
34
] | [
1,
1,
1
] | -0.650005 | 1.4235 | 0.030681 | 160 | 160 | [
"Ga",
"P",
"Se",
"Zn"
] |
mp-1101382 | mp-1101382 | ScCrO4 | # generated using pymatgen
data_ScCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74802429
_cell_length_b 5.74801938
_cell_length_c 5.74799078
_cell_angle_alpha 105.33853382
_cell_angle_beta 107.84987188
_cell_angle_gamma 115.40108425
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCrO4
_chemical_formula_sum 'Sc2 Cr2 O8'
_cell_volume 144.94550983
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86365600 0.11365700 0.75000200 1
Sc Sc1 1 0.13635700 0.88635800 0.25000300 1
Cr Cr2 1 0.63323100 0.38324100 0.24998800 1
Cr Cr3 1 0.36670600 0.61669100 0.74999400 1
O O4 1 0.80450100 0.36257700 0.05806000 1
O O5 1 0.25236100 0.19143200 0.06091900 1
O O6 1 0.63051400 0.19144900 0.43908200 1
O O7 1 0.80451600 0.74644200 0.44194300 1
O O8 1 0.19549600 0.25355800 0.55805700 1
O O9 1 0.36950500 0.80857400 0.56092700 1
O O10 1 0.74765100 0.80858100 0.93907800 1
O O11 1 0.19550600 0.63744000 0.94194600 1
| # generated using pymatgen
data_ScCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14284600
_cell_length_b 6.76936700
_cell_length_c 6.97135300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCrO4
_chemical_formula_sum 'Sc4 Cr4 O16'
_cell_volume 289.89101987
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63635050 0.00000000 0.25000000 1.0
Sc Sc1 1 0.36364950 0.00000000 0.75000000 1.0
Sc Sc2 1 0.13635050 0.50000000 0.75000000 1.0
Sc Sc3 1 0.86364950 0.50000000 0.25000000 1.0
Cr Cr4 1 0.36676400 0.50000000 0.25000000 1.0
Cr Cr5 1 0.63323600 0.50000000 0.75000000 1.0
Cr Cr6 1 0.86676400 0.00000000 0.75000000 1.0
Cr Cr7 1 0.13323600 0.00000000 0.25000000 1.0
O O8 1 0.19549700 0.50000000 0.05806650 1.0
O O9 1 0.55856900 0.31092350 0.25000000 1.0
O O10 1 0.55856900 0.68907650 0.25000000 1.0
O O11 1 0.19549700 0.50000000 0.44193350 1.0
O O12 1 0.80450300 0.50000000 0.55806650 1.0
O O13 1 0.44143100 0.31092350 0.75000000 1.0
O O14 1 0.44143100 0.68907650 0.75000000 1.0
O O15 1 0.80450300 0.50000000 0.94193350 1.0
O O16 1 0.69549700 0.00000000 0.55806650 1.0
O O17 1 0.05856900 0.81092350 0.75000000 1.0
O O18 1 0.05856900 0.18907650 0.75000000 1.0
O O19 1 0.69549700 0.00000000 0.94193350 1.0
O O20 1 0.30450300 0.00000000 0.05806650 1.0
O O21 1 0.94143100 0.81092350 0.25000000 1.0
O O22 1 0.94143100 0.18907650 0.25000000 1.0
O O23 1 0.30450300 0.00000000 0.44193350 1.0
| [
[
-0.47546198099102316,
1.6542833177638763,
0.6234735608064208
],
[
2.978831976331742,
2.8948081579398917,
1.8421232272461432
],
[
1.719324914306018,
0.6061740246717077,
3.493579053110391
],
[
0.7837673868451,
3.9426445082729455,
-1.0277905857736573
],
... | [
[
5.543267602234507,
0,
-1.5205017352200978
],
[
-3.0399503564042574,
4.549045985243915,
-1.7618968362815262
],
[
0,
0,
5.748024289999999
]
] | [
21,
21,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.625668 | 0.2724 | 0.066222 | 74 | 74 | [
"Cr",
"O",
"Sc"
] |
mp-356 | mp-356 | Nd2Co17 | # generated using pymatgen
data_Nd2Co17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32029129
_cell_length_b 6.32029129
_cell_length_c 6.32029144
_cell_angle_alpha 83.10366154
_cell_angle_beta 83.10366154
_cell_angle_gamma 83.10365857
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Co17
_chemical_formula_sum 'Nd2 Co17'
_cell_volume 247.39691960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34463700 0.34463700 0.34463700 1
Nd Nd1 1 0.65536300 0.65536300 0.65536300 1
Co Co2 1 0.09578000 0.09578000 0.09578000 1
Co Co3 1 0.90422000 0.90422000 0.90422000 1
Co Co4 1 0.00000000 0.00000000 0.50000000 1
Co Co5 1 0.00000000 0.50000000 0.00000000 1
Co Co6 1 0.50000000 0.00000000 0.00000000 1
Co Co7 1 0.71503100 0.28496900 0.00000000 1
Co Co8 1 0.28496900 0.00000000 0.71503100 1
Co Co9 1 0.00000000 0.71503100 0.28496900 1
Co Co10 1 0.28496900 0.71503100 0.00000000 1
Co Co11 1 0.71503100 0.00000000 0.28496900 1
Co Co12 1 0.00000000 0.28496900 0.71503100 1
Co Co13 1 0.14842400 0.65701000 0.65701000 1
Co Co14 1 0.65701000 0.65701000 0.14842400 1
Co Co15 1 0.65701000 0.14842400 0.65701000 1
Co Co16 1 0.34299000 0.85157600 0.34299000 1
Co Co17 1 0.85157600 0.34299000 0.34299000 1
Co Co18 1 0.34299000 0.34299000 0.85157600 1
| # generated using pymatgen
data_Nd2Co17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38446417
_cell_length_b 8.38446417
_cell_length_c 12.19085816
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Co17
_chemical_formula_sum 'Nd6 Co51'
_cell_volume 742.19074744
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.33333333 0.66666667 0.01130367 1.0
Nd Nd1 1 0.33333333 0.66666667 0.32202967 1.0
Nd Nd2 1 0.00000000 0.00000000 0.34463700 1.0
Nd Nd3 1 0.00000000 0.00000000 0.65536300 1.0
Nd Nd4 1 0.66666667 0.33333333 0.67797033 1.0
Nd Nd5 1 0.66666667 0.33333333 0.98869633 1.0
Co Co6 1 0.33333333 0.66666667 0.76244667 1.0
Co Co7 1 0.33333333 0.66666667 0.57088667 1.0
Co Co8 1 0.16666667 0.33333333 0.83333333 1.0
Co Co9 1 0.83333333 0.16666667 0.16666667 1.0
Co Co10 1 0.33333333 0.16666667 0.16666667 1.0
Co Co11 1 0.38169767 0.33333333 0.33333333 1.0
Co Co12 1 0.28496900 0.28496900 0.00000000 1.0
Co Co13 1 0.00000000 0.71503100 0.00000000 1.0
Co Co14 1 0.95163567 0.33333333 0.33333333 1.0
Co Co15 1 0.71503100 0.71503100 0.00000000 1.0
Co Co16 1 0.00000000 0.28496900 0.00000000 1.0
Co Co17 1 0.99427600 0.49713800 0.15414800 1.0
Co Co18 1 0.50286200 0.00572400 0.15414800 1.0
Co Co19 1 0.50286200 0.49713800 0.15414800 1.0
Co Co20 1 0.16380467 0.83619533 0.17918533 1.0
Co Co21 1 0.67239067 0.83619533 0.17918533 1.0
Co Co22 1 0.16380467 0.32760933 0.17918533 1.0
Co Co23 1 0.00000000 0.00000000 0.09578000 1.0
Co Co24 1 0.00000000 0.00000000 0.90422000 1.0
Co Co25 1 0.83333333 0.66666667 0.16666667 1.0
Co Co26 1 0.50000000 0.50000000 0.50000000 1.0
Co Co27 1 0.00000000 0.50000000 0.50000000 1.0
Co Co28 1 0.04836433 0.66666667 0.66666667 1.0
Co Co29 1 0.95163567 0.61830233 0.33333333 1.0
Co Co30 1 0.66666667 0.04836433 0.33333333 1.0
Co Co31 1 0.61830233 0.66666667 0.66666667 1.0
Co Co32 1 0.38169767 0.04836433 0.33333333 1.0
Co Co33 1 0.66666667 0.61830233 0.33333333 1.0
Co Co34 1 0.66094267 0.83047133 0.48748133 1.0
Co Co35 1 0.16952867 0.33905733 0.48748133 1.0
Co Co36 1 0.16952867 0.83047133 0.48748133 1.0
Co Co37 1 0.83047133 0.16952867 0.51251867 1.0
Co Co38 1 0.33905733 0.16952867 0.51251867 1.0
Co Co39 1 0.83047133 0.66094267 0.51251867 1.0
Co Co40 1 0.66666667 0.33333333 0.42911333 1.0
Co Co41 1 0.66666667 0.33333333 0.23755333 1.0
Co Co42 1 0.50000000 0.00000000 0.50000000 1.0
Co Co43 1 0.16666667 0.83333333 0.83333333 1.0
Co Co44 1 0.66666667 0.83333333 0.83333333 1.0
Co Co45 1 0.71503100 0.00000000 0.00000000 1.0
Co Co46 1 0.61830233 0.95163567 0.66666667 1.0
Co Co47 1 0.33333333 0.38169767 0.66666667 1.0
Co Co48 1 0.28496900 0.00000000 0.00000000 1.0
Co Co49 1 0.04836433 0.38169767 0.66666667 1.0
Co Co50 1 0.33333333 0.95163567 0.66666667 1.0
Co Co51 1 0.32760933 0.16380467 0.82081467 1.0
Co Co52 1 0.83619533 0.67239067 0.82081467 1.0
Co Co53 1 0.83619533 0.16380467 0.82081467 1.0
Co Co54 1 0.49713800 0.50286200 0.84585200 1.0
Co Co55 1 0.00572400 0.50286200 0.84585200 1.0
Co Co56 1 0.49713800 0.99427600 0.84585200 1.0
| [
[
4.552941928001238,
4.088420348337038,
5.136793594444496
],
[
2.3942643195306457,
2.149985463918213,
2.701295517153955
],
[
6.2818028331432805,
5.640891303557444,
7.087356936489552
],
[
0.6654034143886038,
0.5975145086978079,
0.7507321751088994
],
[
... | [
[
6.274564092227639,
0,
0.7588988357992257
],
[
0.6726421553042463,
6.238405812255252,
0.7588988357992257
],
[
0,
0,
6.32029144
]
] | [
60,
60,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.051612 | 0 | 0 | 166 | 166 | [
"Co",
"Nd"
] |
mp-676410 | mp-676410 | LuAgS2 | # generated using pymatgen
data_LuAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03232281
_cell_length_b 7.03232281
_cell_length_c 7.03232281
_cell_angle_alpha 135.10732894
_cell_angle_beta 135.08996213
_cell_angle_gamma 65.37696622
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAgS2
_chemical_formula_sum 'Lu2 Ag2 S4'
_cell_volume 170.74344831
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11531800 0.62515500 0.99016300 1
Lu Lu1 1 0.36500900 0.37484500 0.49016300 1
Ag Ag2 1 0.62492000 0.12175000 0.00317000 1
Ag Ag3 1 0.88142000 0.87825000 0.50317000 1
S S4 1 0.88896300 0.39777600 0.99118700 1
S S5 1 0.34907900 0.85259800 0.99648100 1
S S6 1 0.59341100 0.60222400 0.49118700 1
S S7 1 0.14388300 0.14740200 0.49648100 1
| # generated using pymatgen
data_LuAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37013400
_cell_length_b 5.37210400
_cell_length_c 11.83707801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAgS2
_chemical_formula_sum 'Lu4 Ag4 S8'
_cell_volume 341.48689735
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.24016300 0.87515450 1.0
Lu Lu1 1 0.25000000 0.74016300 0.62484550 1.0
Lu Lu2 1 0.75000000 0.74016300 0.37515450 1.0
Lu Lu3 1 0.75000000 0.24016300 0.12484550 1.0
Ag Ag4 1 0.75000000 0.75317000 0.87174950 1.0
Ag Ag5 1 0.75000000 0.25317000 0.62825050 1.0
Ag Ag6 1 0.25000000 0.25317000 0.37174950 1.0
Ag Ag7 1 0.25000000 0.75317000 0.12825050 1.0
S S8 1 0.25000000 0.24118700 0.64777550 1.0
S S9 1 0.75000000 0.74648100 0.60259750 1.0
S S10 1 0.25000000 0.74118700 0.85222450 1.0
S S11 1 0.75000000 0.24648100 0.89740250 1.0
S S12 1 0.75000000 0.74118700 0.14777550 1.0
S S13 1 0.25000000 0.24648100 0.10259750 1.0
S S14 1 0.75000000 0.24118700 0.35222450 1.0
S S15 1 0.25000000 0.74648100 0.39740250 1.0
| [
[
3.592171644270302,
4.327765361140859,
-1.8531883539230198
],
[
0.08290411099745845,
3.1063049258786717,
3.716848095513763
],
[
1.5594120749541682,
1.8348493940836519,
0.25858844099489725
],
[
2.98540096665108,
0.5800800926480731,
3.7103709645915
],
[... | [
[
4.963279531406831,
0,
-2.0504134975812875
],
[
-0.8476815820637336,
4.89188811475859,
-2.051918135624347
],
[
0,
0,
7.03232281
]
] | [
71,
71,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.538995 | 0.9736 | 0.012527 | 46 | 46 | [
"Ag",
"Lu",
"S"
] |
mp-1218062 | mp-1218062 | Ta3WS8 | # generated using pymatgen
data_Ta3WS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.43971124
_cell_length_b 13.43971124
_cell_length_c 13.43971124
_cell_angle_alpha 165.86034257
_cell_angle_beta 155.33928407
_cell_angle_gamma 28.53833853
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3WS8
_chemical_formula_sum 'Ta3 W1 S8'
_cell_volume 247.34285098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00421400 0.00000000 0.00421400 1
Ta Ta1 1 0.74930300 0.75002000 0.99928200 1
Ta Ta2 1 0.24926200 0.24998000 0.99928200 1
W W3 1 0.49750700 0.50000000 0.99750700 1
S S4 1 0.23105300 0.55984400 0.67120900 1
S S5 1 0.72096900 0.05872800 0.66224100 1
S S6 1 0.52340700 0.18950200 0.33390600 1
S S7 1 0.02320100 0.68948300 0.33371700 1
S S8 1 0.64423400 0.31051700 0.33371700 1
S S9 1 0.14440400 0.81049800 0.33390600 1
S S10 1 0.11136500 0.44015600 0.67120900 1
S S11 1 0.60351400 0.94127200 0.66224100 1
| # generated using pymatgen
data_Ta3WS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30829000
_cell_length_b 5.74004800
_cell_length_c 26.05015200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3WS8
_chemical_formula_sum 'Ta6 W2 S16'
_cell_volume 494.68570199
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00421400 0.00000000 1.0
Ta Ta1 1 0.00000000 0.99928250 0.24997950 1.0
Ta Ta2 1 0.50000000 0.49928250 0.25002050 1.0
Ta Ta3 1 0.50000000 0.50421400 0.50000000 1.0
Ta Ta4 1 0.50000000 0.49928250 0.74997950 1.0
Ta Ta5 1 0.00000000 0.99928250 0.75002050 1.0
W W6 1 0.50000000 0.49750700 0.00000000 1.0
W W7 1 0.00000000 0.99750700 0.50000000 1.0
S S8 1 0.00000000 0.67120900 0.44015600 1.0
S S9 1 0.50000000 0.16224100 0.44127200 1.0
S S10 1 0.50000000 0.83390550 0.31049850 1.0
S S11 1 0.00000000 0.33371750 0.31051650 1.0
S S12 1 0.50000000 0.83371750 0.18948350 1.0
S S13 1 0.00000000 0.33390550 0.18950150 1.0
S S14 1 0.50000000 0.17120900 0.05984400 1.0
S S15 1 0.00000000 0.66224100 0.05872800 1.0
S S16 1 0.50000000 0.17120900 0.94015600 1.0
S S17 1 0.00000000 0.66224100 0.94127200 1.0
S S18 1 0.00000000 0.33390550 0.81049850 1.0
S S19 1 0.50000000 0.83371750 0.81051650 1.0
S S20 1 0.00000000 0.33371750 0.68948350 1.0
S S21 1 0.50000000 0.83390550 0.68950150 1.0
S S22 1 0.00000000 0.67120900 0.55984400 1.0
S S23 1 0.50000000 0.16224100 0.55872800 1.0
| [
[
3.131754303295952,
5.581956850698707,
11.81191993256726
],
[
0.7826035136548826,
1.4053017782933417,
6.310219594883581
],
[
2.34828872845823,
4.208320986818299,
5.494762896514265
],
[
1.5651778457509593,
2.8167640876434756,
-0.8195342233285031
],
[
... | [
[
3.2831366993757354,
0,
-0.40718072487000356
],
[
-0.15202302109065946,
5.605578759591626,
-1.2257760026378506
],
[
0,
0,
13.43971124
]
] | [
73,
73,
73,
74,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.308882 | 0 | 0.017458 | 44 | 44 | [
"S",
"Ta",
"W"
] |
mp-1113552 | mp-1113552 | Rb2HgSbBr6 | # generated using pymatgen
data_Rb2HgSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18803207
_cell_length_b 8.18803207
_cell_length_c 8.18803207
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2HgSbBr6
_chemical_formula_sum 'Rb2 Hg1 Sb1 Br6'
_cell_volume 388.17146517
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75752900 0.24247100 0.24247100 1
Br Br5 1 0.24247100 0.24247100 0.75752900 1
Br Br6 1 0.24247100 0.75752900 0.75752900 1
Br Br7 1 0.24247100 0.75752900 0.24247100 1
Br Br8 1 0.75752900 0.24247100 0.75752900 1
Br Br9 1 0.75752900 0.75752900 0.24247100 1
| # generated using pymatgen
data_Rb2HgSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.57962600
_cell_length_b 11.57962600
_cell_length_c 11.57962600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2HgSbBr6
_chemical_formula_sum 'Rb8 Hg4 Sb4 Br24'
_cell_volume 1552.68586172
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg8 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24247100 0.00000000 1.0
Br Br17 1 0.74247100 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75752900 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74247100 1.0
Br Br20 1 0.00000000 0.50000000 0.25752900 1.0
Br Br21 1 0.75752900 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74247100 0.50000000 1.0
Br Br23 1 0.74247100 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25752900 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24247100 1.0
Br Br26 1 0.00000000 0.00000000 0.75752900 1.0
Br Br27 1 0.75752900 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24247100 0.50000000 1.0
Br Br29 1 0.24247100 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75752900 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24247100 1.0
Br Br32 1 0.50000000 0.50000000 0.75752900 1.0
Br Br33 1 0.25752900 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74247100 0.00000000 1.0
Br Br35 1 0.24247100 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25752900 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74247100 1.0
Br Br38 1 0.50000000 0.00000000 0.25752900 1.0
Br Br39 1 0.25752900 0.50000000 0.00000000 1.0
| [
[
2.363681259873895,
1.6713750474203943,
4.094016035000003
],
[
7.091043779621684,
5.014125142261179,
12.282048105000003
],
[
4.727362519747791,
3.3427500948407856,
8.188032070000002
],
[
0,
0,
0
],
[
3.5099295773996593,
5.06446027318929,
6... | [
[
7.091043779621683,
0,
4.094016035000001
],
[
2.3636812598738945,
6.685500189681571,
4.094016035000001
],
[
0,
0,
8.18803207
]
] | [
37,
37,
80,
51,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.34022 | 0 | 0.057059 | 225 | 225 | [
"Br",
"Hg",
"Rb",
"Sb"
] |
mp-7396 | mp-7396 | Li3Tl | # generated using pymatgen
data_Li3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72629748
_cell_length_b 4.72629748
_cell_length_c 4.72629748
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Tl
_chemical_formula_sum 'Li3 Tl1'
_cell_volume 74.65315433
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Li Li2 1 0.75000000 0.75000000 0.75000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Li3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68399400
_cell_length_b 6.68399400
_cell_length_c 6.68399400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Tl
_chemical_formula_sum 'Li12 Tl4'
_cell_volume 298.61261681
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.00000000 0.50000000 0.00000000 1.0
Li Li2 1 0.75000000 0.25000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.00000000 0.00000000 0.50000000 1.0
Li Li5 1 0.75000000 0.75000000 0.75000000 1.0
Li Li6 1 0.25000000 0.25000000 0.25000000 1.0
Li Li7 1 0.50000000 0.50000000 0.50000000 1.0
Li Li8 1 0.25000000 0.25000000 0.75000000 1.0
Li Li9 1 0.25000000 0.75000000 0.75000000 1.0
Li Li10 1 0.50000000 0.00000000 0.00000000 1.0
Li Li11 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.093093683522375,
2.894254299650496,
7.089446220000001
],
[
2.72872912234825,
1.929502866433664,
4.726297480000001
],
[
1.364364561174125,
0.964751433216832,
2.3631487400000006
],
[
0,
0,
0
]
] | [
[
4.093093683522375,
0,
2.3631487400000006
],
[
1.3643645611741253,
3.859005732867328,
2.3631487400000006
],
[
0,
0,
4.72629748
]
] | [
3,
3,
3,
81
] | [
1,
1,
1
] | -0.22988 | 0 | 0 | 225 | 225 | [
"Li",
"Tl"
] |
mp-1217907 | mp-1217907 | TaNb(AgO3)2 | # generated using pymatgen
data_TaNb(AgO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00859700
_cell_length_b 4.00859700
_cell_length_c 8.02223300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNb(AgO3)2
_chemical_formula_sum 'Ta1 Nb1 Ag2 O6'
_cell_volume 128.90805801
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.50000000 0.50000000 1
Nb Nb1 1 0.50000000 0.50000000 0.00000000 1
Ag Ag2 1 0.00000000 0.00000000 0.74998700 1
Ag Ag3 1 0.00000000 0.00000000 0.25001300 1
O O4 1 0.50000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.00000000 0.50000000 1
O O6 1 0.50000000 0.50000000 0.74852300 1
O O7 1 0.50000000 0.50000000 0.25147700 1
O O8 1 0.00000000 0.50000000 0.00000000 1
O O9 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_TaNb(AgO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00859700
_cell_length_b 4.00859700
_cell_length_c 8.02223300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNb(AgO3)2
_chemical_formula_sum 'Ta1 Nb1 Ag2 O6'
_cell_volume 128.90805801
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb1 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.74998700 1.0
Ag Ag3 1 0.00000000 0.00000000 0.25001300 1.0
O O4 1 0.50000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.00000000 0.50000000 1.0
O O6 1 0.50000000 0.50000000 0.74852300 1.0
O O7 1 0.50000000 0.50000000 0.25147700 1.0
O O8 1 0.00000000 0.50000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
2.0042985,
2.0042985,
4.0111165
],
[
2.0042985,
2.0042985,
2.454557742560841e-16
],
[
0,
0,
6.016570460971
],
[
0,
0,
2.0056625390289997
],
[
2.0042985,
0,
1.2272788712804206e-16
],
[
2.0042985,
0,
4.0111165
],
[
2... | [
[
4.008597,
0,
2.454557742560841e-16
],
[
-2.454557742560841e-16,
4.008597,
2.454557742560841e-16
],
[
0,
0,
8.022233
]
] | [
73,
41,
47,
47,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.272316 | 1.3968 | 0.064399 | 123 | 123 | [
"Ag",
"Nb",
"O",
"Ta"
] |
mp-1105528 | mp-1105528 | Pr5As2ClO10 | # generated using pymatgen
data_Pr5As2ClO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94793861
_cell_length_b 6.94793861
_cell_length_c 9.21679338
_cell_angle_alpha 66.03947535
_cell_angle_beta 66.03947535
_cell_angle_gamma 49.18524616
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr5As2ClO10
_chemical_formula_sum 'Pr5 As2 Cl1 O10'
_cell_volume 301.28478454
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pr Pr1 1 0.25223700 0.25223700 0.12925300 1
Pr Pr2 1 0.74776300 0.74776300 0.87074700 1
Pr Pr3 1 0.49976300 0.49976300 0.70803400 1
Pr Pr4 1 0.50023700 0.50023700 0.29196600 1
As As5 1 0.21535300 0.21535300 0.60942200 1
As As6 1 0.78464700 0.78464700 0.39057800 1
Cl Cl7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.86673200 0.37418100 0.08379900 1
O O9 1 0.37418100 0.86673200 0.08379900 1
O O10 1 0.13326800 0.62581900 0.91620100 1
O O11 1 0.62581900 0.13326800 0.91620100 1
O O12 1 0.35900300 0.35900300 0.60329600 1
O O13 1 0.64099700 0.64099700 0.39670400 1
O O14 1 0.09292500 0.62383200 0.24647300 1
O O15 1 0.62383200 0.09292500 0.24647300 1
O O16 1 0.90707500 0.37616800 0.75352700 1
O O17 1 0.37616800 0.90707500 0.75352700 1
| # generated using pymatgen
data_Pr5As2ClO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.63537801
_cell_length_b 5.78296000
_cell_length_c 9.21679338
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.52704466
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr5As2ClO10
_chemical_formula_sum 'Pr10 As4 Cl2 O20'
_cell_volume 602.56956944
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74776300 0.00000000 0.12925300 1.0
Pr Pr2 1 0.25223700 0.00000000 0.87074700 1.0
Pr Pr3 1 0.00023700 0.50000000 0.70803400 1.0
Pr Pr4 1 0.99976300 0.50000000 0.29196600 1.0
Pr Pr5 1 0.50000000 0.50000000 0.00000000 1.0
Pr Pr6 1 0.24776300 0.50000000 0.12925300 1.0
Pr Pr7 1 0.75223700 0.50000000 0.87074700 1.0
Pr Pr8 1 0.50023700 0.00000000 0.70803400 1.0
Pr Pr9 1 0.49976300 0.00000000 0.29196600 1.0
As As10 1 0.28464700 0.50000000 0.60942200 1.0
As As11 1 0.71535300 0.50000000 0.39057800 1.0
As As12 1 0.78464700 0.00000000 0.60942200 1.0
As As13 1 0.21535300 0.00000000 0.39057800 1.0
Cl Cl14 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.87954350 0.25372450 0.08379900 1.0
O O17 1 0.87954350 0.74627550 0.08379900 1.0
O O18 1 0.12045650 0.74627550 0.91620100 1.0
O O19 1 0.12045650 0.25372450 0.91620100 1.0
O O20 1 0.14099700 0.50000000 0.60329600 1.0
O O21 1 0.85900300 0.50000000 0.39670400 1.0
O O22 1 0.64162150 0.26545350 0.24647300 1.0
O O23 1 0.64162150 0.73454650 0.24647300 1.0
O O24 1 0.35837850 0.73454650 0.75352700 1.0
O O25 1 0.35837850 0.26545350 0.75352700 1.0
O O26 1 0.37954350 0.75372450 0.08379900 1.0
O O27 1 0.37954350 0.24627550 0.08379900 1.0
O O28 1 0.62045650 0.24627550 0.91620100 1.0
O O29 1 0.62045650 0.75372450 0.91620100 1.0
O O30 1 0.64099700 0.00000000 0.60329600 1.0
O O31 1 0.35900300 0.00000000 0.39670400 1.0
O O32 1 0.14162150 0.76545350 0.24647300 1.0
O O33 1 0.14162150 0.23454650 0.24647300 1.0
O O34 1 0.85837850 0.23454650 0.75352700 1.0
O O35 1 0.85837850 0.76545350 0.75352700 1.0
| [
[
0,
0,
0
],
[
2.193141082751337,
2.2357166193511917,
2.537868983665749
],
[
5.499860890845256,
3.868245778508304,
10.800318115432088
],
[
3.385290759912765,
1.7850427636300312,
8.030519102302943
],
[
4.307711213683829,
4.318919634229465,
5... | [
[
5.47719868395777,
0,
1.8555109698177576
],
[
2.215803289638824,
6.103962397859496,
2.4709734428908474
],
[
0,
0,
9.01170268638923
]
] | [
59,
59,
59,
59,
59,
33,
33,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.208159 | 3.2745 | 0 | 12 | 12 | [
"As",
"Cl",
"O",
"Pr"
] |
mp-1078516 | mp-1078516 | BaCrS2 | # generated using pymatgen
data_BaCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63367900
_cell_length_b 4.63367900
_cell_length_c 9.19988400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCrS2
_chemical_formula_sum 'Ba2 Cr2 S4'
_cell_volume 197.53053526
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.69071500 1
Ba Ba1 1 0.00000000 0.50000000 0.30928500 1
Cr Cr2 1 0.00000000 0.50000000 0.91413700 1
Cr Cr3 1 0.50000000 0.00000000 0.08586300 1
S S4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.50000000 0.50000000 0.00000000 1
S S6 1 0.00000000 0.50000000 0.65378700 1
S S7 1 0.50000000 0.00000000 0.34621300 1
| # generated using pymatgen
data_BaCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63367900
_cell_length_b 4.63367900
_cell_length_c 9.19988400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCrS2
_chemical_formula_sum 'Ba2 Cr2 S4'
_cell_volume 197.53053526
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.69071500 1.0
Ba Ba1 1 0.00000000 0.50000000 0.30928500 1.0
Cr Cr2 1 0.00000000 0.50000000 0.91413700 1.0
Cr Cr3 1 0.50000000 0.00000000 0.08586300 1.0
S S4 1 0.00000000 0.00000000 0.00000000 1.0
S S5 1 0.50000000 0.50000000 0.00000000 1.0
S S6 1 0.00000000 0.50000000 0.65378700 1.0
S S7 1 0.50000000 0.00000000 0.34621300 1.0
| [
[
2.3168395,
0,
6.35449787706
],
[
-1.4186550389065772e-16,
2.3168395,
2.8453861229400004
],
[
-1.4186550389065772e-16,
2.3168395,
8.409954360108001
],
[
2.3168395,
0,
0.7899296398920002
],
[
0,
0,
0
],
[
2.3168395,
2.3168395,
... | [
[
4.633679,
0,
2.8373100778131543e-16
],
[
-2.8373100778131543e-16,
4.633679,
2.8373100778131543e-16
],
[
0,
0,
9.199884
]
] | [
56,
56,
24,
24,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.535552 | 0 | 0.061703 | 129 | 129 | [
"Ba",
"Cr",
"S"
] |
mp-640372 | mp-640372 | Dy5NiPb3 | # generated using pymatgen
data_Dy5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17653574
_cell_length_b 9.17653574
_cell_length_c 6.71958300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999816
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5NiPb3
_chemical_formula_sum 'Dy10 Ni2 Pb6'
_cell_volume 490.03881805
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23773400 0.00000000 0.25000000 1
Dy Dy1 1 0.00000000 0.76226600 0.75000000 1
Dy Dy2 1 0.00000000 0.23773400 0.25000000 1
Dy Dy3 1 0.33333300 0.66666700 0.50000000 1
Dy Dy4 1 0.76226600 0.00000000 0.75000000 1
Dy Dy5 1 0.66666700 0.33333300 0.50000000 1
Dy Dy6 1 0.23773400 0.23773400 0.75000000 1
Dy Dy7 1 0.33333300 0.66666700 0.00000000 1
Dy Dy8 1 0.66666700 0.33333300 0.00000000 1
Dy Dy9 1 0.76226600 0.76226600 0.25000000 1
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1
Pb Pb12 1 0.59955900 0.00000000 0.25000000 1
Pb Pb13 1 0.40044100 0.00000000 0.75000000 1
Pb Pb14 1 0.00000000 0.59955900 0.25000000 1
Pb Pb15 1 0.59955900 0.59955900 0.75000000 1
Pb Pb16 1 0.40044100 0.40044100 0.25000000 1
Pb Pb17 1 0.00000000 0.40044100 0.75000000 1
| # generated using pymatgen
data_Dy5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17653574
_cell_length_b 9.17653574
_cell_length_c 6.71958300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5NiPb3
_chemical_formula_sum 'Dy10 Ni2 Pb6'
_cell_volume 490.03880845
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23773400 0.00000000 0.25000000 1.0
Dy Dy1 1 0.00000000 0.76226600 0.75000000 1.0
Dy Dy2 1 0.00000000 0.23773400 0.25000000 1.0
Dy Dy3 1 0.33333333 0.66666667 0.50000000 1.0
Dy Dy4 1 0.76226600 0.00000000 0.75000000 1.0
Dy Dy5 1 0.66666667 0.33333333 0.50000000 1.0
Dy Dy6 1 0.23773400 0.23773400 0.75000000 1.0
Dy Dy7 1 0.33333333 0.66666667 0.00000000 1.0
Dy Dy8 1 0.66666667 0.33333333 0.00000000 1.0
Dy Dy9 1 0.76226600 0.76226600 0.25000000 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 0.59955900 0.00000000 0.25000000 1.0
Pb Pb13 1 0.40044100 0.00000000 0.75000000 1.0
Pb Pb14 1 0.00000000 0.59955900 0.25000000 1.0
Pb Pb15 1 0.59955900 0.59955900 0.75000000 1.0
Pb Pb16 1 0.40044100 0.40044100 0.25000000 1.0
Pb Pb17 1 0.00000000 0.40044100 0.75000000 1.0
| [
[
5.039687250000003,
6.057814203411585,
3.4974804016524255
],
[
1.6798957500000007,
9.568954013577052e-16,
6.994961192386839
],
[
5.03968725,
2.4151844365584665e-16,
2.18157454761316
],
[
3.3597915000000023,
5.298075477949155,
-1.7014270253257455e-7
],
... | [
[
6.719583,
0,
4.1145579062774844e-16
],
[
3.042606890914285e-15,
7.947113216923731,
-4.588268125214053
],
[
0,
0,
9.17653574
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
28,
28,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.525849 | 0 | 0 | 193 | 193 | [
"Dy",
"Ni",
"Pb"
] |
mvc-14653 | mvc-14653 | Mg2VSbO6 | # generated using pymatgen
data_Mg2VSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63927800
_cell_length_b 5.22777700
_cell_length_c 5.38285760
_cell_angle_alpha 88.70794985
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2VSbO6
_chemical_formula_sum 'Mg4 V2 Sb2 O12'
_cell_volume 214.91752238
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.75000000 0.47958200 0.56921500 1
Mg Mg1 1 0.25000000 0.52041800 0.43078500 1
Mg Mg2 1 0.75000000 0.98685600 0.03424600 1
Mg Mg3 1 0.25000000 0.01314400 0.96575400 1
V V4 1 0.50000000 0.50000000 0.00000000 1
V V5 1 0.00000000 0.50000000 0.00000000 1
Sb Sb6 1 0.50000000 0.00000000 0.50000000 1
Sb Sb7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.43143500 0.67895500 0.67733100 1
O O9 1 0.06981600 0.83098700 0.19043400 1
O O10 1 0.93143500 0.32104500 0.32266900 1
O O11 1 0.56981600 0.16901300 0.80956600 1
O O12 1 0.43018400 0.83098700 0.19043400 1
O O13 1 0.93018400 0.16901300 0.80956600 1
O O14 1 0.25000000 0.13875500 0.57191800 1
O O15 1 0.06856500 0.67895500 0.67733100 1
O O16 1 0.75000000 0.61922500 0.93030400 1
O O17 1 0.56856500 0.32104500 0.32266900 1
O O18 1 0.75000000 0.86124500 0.42808200 1
O O19 1 0.25000000 0.38077500 0.06969600 1
| # generated using pymatgen
data_Mg2VSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22777700
_cell_length_b 7.63927800
_cell_length_c 5.38285760
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.29205015
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2VSbO6
_chemical_formula_sum 'Mg4 V2 Sb2 O12'
_cell_volume 214.91752220
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52041800 0.25000000 0.56921500 1.0
Mg Mg1 1 0.47958200 0.75000000 0.43078500 1.0
Mg Mg2 1 0.01314400 0.25000000 0.03424600 1.0
Mg Mg3 1 0.98685600 0.75000000 0.96575400 1.0
V V4 1 0.50000000 0.50000000 0.00000000 1.0
V V5 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.32104500 0.56856500 0.67733100 1.0
O O9 1 0.16901300 0.93018400 0.19043400 1.0
O O10 1 0.67895500 0.06856500 0.32266900 1.0
O O11 1 0.83098700 0.43018400 0.80956600 1.0
O O12 1 0.16901300 0.56981600 0.19043400 1.0
O O13 1 0.83098700 0.06981600 0.80956600 1.0
O O14 1 0.86124500 0.75000000 0.57191800 1.0
O O15 1 0.32104500 0.93143500 0.67733100 1.0
O O16 1 0.38077500 0.25000000 0.93030400 1.0
O O17 1 0.67895500 0.43143500 0.32266900 1.0
O O18 1 0.13875500 0.25000000 0.42808200 1.0
O O19 1 0.61922500 0.75000000 0.06969600 1.0
| [
[
2.6515402110442055,
3.0632242585659197,
1.9098195000000011
],
[
2.4548607891283223,
2.318264736920706,
5.729458500000001
],
[
0.06455725839790863,
0.184294472139435,
1.909819500000001
],
[
5.041843741774619,
5.197194523347191,
5.729458500000001
],
[
... | [
[
5.227777,
0,
3.201090184853076e-16
],
[
-0.12137599982747173,
5.381488995486626,
3.296049665053002e-16
],
[
0,
0,
7.639278
]
] | [
12,
12,
12,
12,
23,
23,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.501855 | 1.186 | 0.074715 | 11 | 11 | [
"Mg",
"O",
"Sb",
"V"
] |
mp-1228738 | mp-1228738 | AsPtS | # generated using pymatgen
data_AsPtS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01847800
_cell_length_b 6.01847800
_cell_length_c 6.01847800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPtS
_chemical_formula_sum 'As4 Pt4 S4'
_cell_volume 218.00177617
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11465300 0.88534700 0.38534700 1
As As1 1 0.88534700 0.38534700 0.11465300 1
As As2 1 0.38534700 0.11465300 0.88534700 1
As As3 1 0.61465300 0.61465300 0.61465300 1
Pt Pt4 1 0.50156100 0.49843900 0.99843900 1
Pt Pt5 1 0.49843900 0.99843900 0.50156100 1
Pt Pt6 1 0.99843900 0.50156100 0.49843900 1
Pt Pt7 1 0.00156100 0.00156100 0.00156100 1
S S8 1 0.89058700 0.10941300 0.60941300 1
S S9 1 0.10941300 0.60941300 0.89058700 1
S S10 1 0.60941300 0.89058700 0.10941300 1
S S11 1 0.39058700 0.39058700 0.39058700 1
| # generated using pymatgen
data_AsPtS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01847800
_cell_length_b 6.01847800
_cell_length_c 6.01847800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPtS
_chemical_formula_sum 'As4 Pt4 S4'
_cell_volume 218.00177617
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11465300 0.88534700 0.38534700 1.0
As As1 1 0.88534700 0.38534700 0.11465300 1.0
As As2 1 0.38534700 0.11465300 0.88534700 1.0
As As3 1 0.61465300 0.61465300 0.61465300 1.0
Pt Pt4 1 0.50156100 0.49843900 0.99843900 1.0
Pt Pt5 1 0.49843900 0.99843900 0.50156100 1.0
Pt Pt6 1 0.99843900 0.50156100 0.49843900 1.0
Pt Pt7 1 0.00156100 0.00156100 0.00156100 1.0
S S8 1 0.89058700 0.10941300 0.60941300 1.0
S S9 1 0.10941300 0.60941300 0.89058700 1.0
S S10 1 0.60941300 0.89058700 0.10941300 1.0
S S11 1 0.39058700 0.39058700 0.39058700 1.0
| [
[
0.6900365581339997,
5.3284414418659996,
2.3192024418660004
],
[
5.3284414418659996,
2.319202441866,
0.6900365581340004
],
[
2.319202441866,
0.690036558134,
5.328441441866
],
[
3.6992755581339996,
3.699275558134,
3.6992755581340004
],
[
3.01863384... | [
[
6.018478,
0,
3.685254909219382e-16
],
[
-3.685254909219382e-16,
6.018478,
3.685254909219382e-16
],
[
0,
0,
6.018478
]
] | [
33,
33,
33,
33,
78,
78,
78,
78,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.548903 | 0 | 0.052322 | 198 | 198 | [
"As",
"Pt",
"S"
] |
mp-1206516 | mp-1206516 | Lu3InC | # generated using pymatgen
data_Lu3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78814300
_cell_length_b 4.78814300
_cell_length_c 4.78814300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3InC
_chemical_formula_sum 'Lu3 In1 C1'
_cell_volume 109.77446697
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.50000000 0.00000000 0.00000000 1
Lu Lu1 1 0.00000000 0.50000000 0.00000000 1
Lu Lu2 1 0.00000000 0.00000000 0.50000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
C C4 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Lu3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78814300
_cell_length_b 4.78814300
_cell_length_c 4.78814300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3InC
_chemical_formula_sum 'Lu3 In1 C1'
_cell_volume 109.77446697
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu2 1 0.00000000 0.00000000 0.50000000 1.0
In In3 1 0.50000000 0.50000000 0.50000000 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.3940715,
0,
1.4659459997024512e-16
],
[
-1.4659459997024512e-16,
2.3940715,
1.4659459997024512e-16
],
[
0,
0,
2.3940715
],
[
2.3940715,
2.3940715,
2.3940715000000004
],
[
0,
0,
0
]
] | [
[
4.788143,
0,
2.9318919994049024e-16
],
[
-2.9318919994049024e-16,
4.788143,
2.9318919994049024e-16
],
[
0,
0,
4.788143
]
] | [
71,
71,
71,
49,
6
] | [
1,
1,
1
] | -0.575619 | 0.0616 | 0 | 221 | 221 | [
"C",
"In",
"Lu"
] |
mp-1076812 | mp-1076812 | K2Na2Nb(WO4)3 | # generated using pymatgen
data_K2Na2Nb(WO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99291900
_cell_length_b 8.02444700
_cell_length_c 8.03103500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Na2Nb(WO4)3
_chemical_formula_sum 'K2 Na2 Nb1 W3 O12'
_cell_volume 257.32212653
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.25125700 0.25117100 1
K K1 1 0.50000000 0.25125700 0.74882900 1
Na Na2 1 0.50000000 0.74852500 0.25129600 1
Na Na3 1 0.50000000 0.74852500 0.74870400 1
Nb Nb4 1 0.00000000 0.50273300 0.50000000 1
W W5 1 0.00000000 0.99800200 0.00000000 1
W W6 1 0.00000000 0.50208000 0.00000000 1
W W7 1 0.00000000 0.99812100 0.50000000 1
O O8 1 0.50000000 0.99592900 0.00000000 1
O O9 1 0.50000000 0.50384300 0.00000000 1
O O10 1 0.50000000 0.99610000 0.50000000 1
O O11 1 0.50000000 0.50404100 0.50000000 1
O O12 1 0.00000000 0.99546900 0.25870500 1
O O13 1 0.00000000 0.50411600 0.24889600 1
O O14 1 0.00000000 0.99546900 0.74129500 1
O O15 1 0.00000000 0.50411600 0.75110400 1
O O16 1 0.00000000 0.25909400 0.00000000 1
O O17 1 0.00000000 0.74232200 0.00000000 1
O O18 1 0.00000000 0.24840600 0.50000000 1
O O19 1 0.00000000 0.75059600 0.50000000 1
| # generated using pymatgen
data_K2Na2Nb(WO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99291900
_cell_length_b 8.02444700
_cell_length_c 8.03103500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Na2Nb(WO4)3
_chemical_formula_sum 'K2 Na2 Nb1 W3 O12'
_cell_volume 257.32212653
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.74874300 0.25117100 1.0
K K1 1 0.50000000 0.74874300 0.74882900 1.0
Na Na2 1 0.50000000 0.25147500 0.25129600 1.0
Na Na3 1 0.50000000 0.25147500 0.74870400 1.0
Nb Nb4 1 0.00000000 0.49726700 0.50000000 1.0
W W5 1 0.00000000 0.00199800 0.00000000 1.0
W W6 1 0.00000000 0.49792000 0.00000000 1.0
W W7 1 0.00000000 0.00187900 0.50000000 1.0
O O8 1 0.50000000 0.00407100 0.00000000 1.0
O O9 1 0.50000000 0.49615700 0.00000000 1.0
O O10 1 0.50000000 0.00390000 0.50000000 1.0
O O11 1 0.50000000 0.49595900 0.50000000 1.0
O O12 1 0.00000000 0.00453100 0.25870500 1.0
O O13 1 0.00000000 0.49588400 0.24889600 1.0
O O14 1 0.00000000 0.00453100 0.74129500 1.0
O O15 1 0.00000000 0.49588400 0.75110400 1.0
O O16 1 0.00000000 0.74090600 0.00000000 1.0
O O17 1 0.00000000 0.25767800 0.00000000 1.0
O O18 1 0.00000000 0.75159400 0.50000000 1.0
O O19 1 0.00000000 0.24940400 0.50000000 1.0
| [
[
1.9964594999999998,
2.0161984798790002,
2.017163091985
],
[
1.9964594999999998,
2.0161984798790002,
6.013871908014999
],
[
1.9964594999999996,
6.006499190675,
2.0181669713600003
],
[
1.9964594999999996,
6.006499190675,
6.01286802864
],
[
-2.47020... | [
[
3.992919,
0,
2.4449577363023252e-16
],
[
-4.913556666738791e-16,
8.024447,
4.913556666738791e-16
],
[
0,
0,
8.031035
]
] | [
19,
19,
11,
11,
41,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.329397 | 0 | 0.028818 | 25 | 25 | [
"K",
"Na",
"Nb",
"O",
"W"
] |
mp-569385 | mp-569385 | DyAl2Ni | # generated using pymatgen
data_DyAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44774287
_cell_length_b 5.44774287
_cell_length_c 6.82186400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.53153722
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAl2Ni
_chemical_formula_sum 'Dy2 Al4 Ni2'
_cell_volume 139.28245698
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93760900 0.06239100 0.75000000 1
Dy Dy1 1 0.06239100 0.93760900 0.25000000 1
Al Al2 1 0.34464200 0.65535800 0.44621700 1
Al Al3 1 0.65535800 0.34464200 0.94621700 1
Al Al4 1 0.65535800 0.34464200 0.55378300 1
Al Al5 1 0.34464200 0.65535800 0.05378300 1
Ni Ni6 1 0.78560300 0.21439700 0.25000000 1
Ni Ni7 1 0.21439700 0.78560300 0.75000000 1
| # generated using pymatgen
data_DyAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03461800
_cell_length_b 10.12094201
_cell_length_c 6.82186400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAl2Ni
_chemical_formula_sum 'Dy4 Al8 Ni4'
_cell_volume 278.56491429
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06239100 0.25000000 1.0
Dy Dy1 1 0.50000000 0.43760900 0.75000000 1.0
Dy Dy2 1 0.50000000 0.56239100 0.25000000 1.0
Dy Dy3 1 0.00000000 0.93760900 0.75000000 1.0
Al Al4 1 0.50000000 0.15535800 0.94621700 1.0
Al Al5 1 0.00000000 0.34464200 0.44621700 1.0
Al Al6 1 0.00000000 0.34464200 0.05378300 1.0
Al Al7 1 0.50000000 0.15535800 0.55378300 1.0
Al Al8 1 0.00000000 0.65535800 0.94621700 1.0
Al Al9 1 0.50000000 0.84464200 0.44621700 1.0
Al Al10 1 0.50000000 0.84464200 0.05378300 1.0
Al Al11 1 0.00000000 0.65535800 0.55378300 1.0
Ni Ni12 1 0.00000000 0.21439700 0.75000000 1.0
Ni Ni13 1 0.50000000 0.28560300 0.25000000 1.0
Ni Ni14 1 0.50000000 0.71439700 0.75000000 1.0
Ni Ni15 1 0.00000000 0.78560300 0.25000000 1.0
| [
[
-7.641868312608542e-16,
0.6314556926831612,
1.7054660000000001
],
[
2.0173090012443557,
4.429015310211169,
5.116398000000001
],
[
2.0173090012443544,
1.5723693081353145,
3.7778323115120016
],
[
1.124966410986424e-16,
3.488101694759015,
0.3669003115120007... | [
[
4.03461800248871,
0,
1.1429142615125289e-15
],
[
-2.017309001244354,
5.06047100289433,
3.3357804341616575e-16
],
[
0,
0,
6.821864
]
] | [
66,
66,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.63673 | 0 | 0 | 63 | 63 | [
"Dy",
"Al",
"Ni"
] |
mp-1182642 | mp-1182642 | CdSnO3 | # generated using pymatgen
data_CdSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70444350
_cell_length_b 8.48919923
_cell_length_c 3.36531635
_cell_angle_alpha 89.84814720
_cell_angle_beta 120.33625723
_cell_angle_gamma 73.32165020
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSnO3
_chemical_formula_sum 'Cd2 Sn2 O6'
_cell_volume 155.81331425
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29449800 0.66355700 0.04763000 1
Cd Cd1 1 0.70550200 0.33644300 0.95237000 1
Sn Sn2 1 0.66906800 0.83097800 0.92224200 1
Sn Sn3 1 0.33093200 0.16902200 0.07775800 1
O O4 1 0.89826300 0.78161200 0.65315800 1
O O5 1 0.59785200 0.08853000 0.84832500 1
O O6 1 0.42424300 0.38074500 0.17005000 1
O O7 1 0.10173700 0.21838800 0.34684200 1
O O8 1 0.40214800 0.91147000 0.15167500 1
O O9 1 0.57575700 0.61925500 0.82995000 1
| # generated using pymatgen
data_CdSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78648283
_cell_length_b 3.36531635
_cell_length_c 8.48919923
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.51593798
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSnO3
_chemical_formula_sum 'Cd2 Sn2 O6'
_cell_volume 155.81563827
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70550200 0.25000000 0.66355700 1.0
Cd Cd1 1 0.29449800 0.75000000 0.33644300 1.0
Sn Sn2 1 0.33093200 0.75000000 0.83097800 1.0
Sn Sn3 1 0.66906800 0.25000000 0.16902200 1.0
O O4 1 0.10173700 0.25000000 0.78161200 1.0
O O5 1 0.40214800 0.75000000 0.08853000 1.0
O O6 1 0.57575700 0.25000000 0.38074500 1.0
O O7 1 0.89826300 0.75000000 0.21838800 1.0
O O8 1 0.59785200 0.25000000 0.91147000 1.0
O O9 1 0.42424300 0.75000000 0.61925500 1.0
| [
[
0.8124102216649995,
3.847793160761145,
4.267070456051081
],
[
2.526847923237816,
1.6061859360538109,
2.280124693809137
],
[
2.5046773388520114,
1.8048962104671669,
6.407957064667808
],
[
0.8345808060508043,
3.6490828863477884,
0.1392380851924113
],
[... | [
[
3.365304530584795,
0,
-0.008919192944150315
],
[
-0.02604638568197905,
5.4539790968149555,
-1.9330848871956312
],
[
0,
0,
8.48919923
]
] | [
48,
48,
50,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.765561 | 0.7079 | 0.079593 | 11 | 11 | [
"Cd",
"O",
"Sn"
] |
mp-754954 | mp-754954 | Ag2Se | # generated using pymatgen
data_Ag2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67993500
_cell_length_b 7.38932800
_cell_length_c 7.79719600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2Se
_chemical_formula_sum 'Ag8 Se4'
_cell_volume 269.63931619
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.99446700 0.36623300 0.45916200 1
Ag Ag1 1 0.51057800 0.83245500 0.28792700 1
Ag Ag2 1 0.48942200 0.33245500 0.21207300 1
Ag Ag3 1 0.00553300 0.86623300 0.04083800 1
Ag Ag4 1 0.49446700 0.13376700 0.54083800 1
Ag Ag5 1 0.01057800 0.66754500 0.71207300 1
Ag Ag6 1 0.98942200 0.16754500 0.78792700 1
Ag Ag7 1 0.50553300 0.63376700 0.95916200 1
Se Se8 1 0.50320300 0.04492300 0.01590700 1
Se Se9 1 0.49679700 0.54492300 0.48409300 1
Se Se10 1 0.00320300 0.45507700 0.98409300 1
Se Se11 1 0.99679700 0.95507700 0.51590700 1
| # generated using pymatgen
data_Ag2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67993500
_cell_length_b 7.38932800
_cell_length_c 7.79719600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2Se
_chemical_formula_sum 'Ag8 Se4'
_cell_volume 269.63931619
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.99446700 0.36623300 0.45916200 1.0
Ag Ag1 1 0.51057800 0.83245500 0.28792700 1.0
Ag Ag2 1 0.48942200 0.33245500 0.21207300 1.0
Ag Ag3 1 0.00553300 0.86623300 0.04083800 1.0
Ag Ag4 1 0.49446700 0.13376700 0.54083800 1.0
Ag Ag5 1 0.01057800 0.66754500 0.71207300 1.0
Ag Ag6 1 0.98942200 0.16754500 0.78792700 1.0
Ag Ag7 1 0.50553300 0.63376700 0.95916200 1.0
Se Se8 1 0.50320300 0.04492300 0.01590700 1.0
Se Se9 1 0.49679700 0.54492300 0.48409300 1.0
Se Se10 1 0.00320300 0.45507700 0.98409300 1.0
Se Se11 1 0.99679700 0.95507700 0.51590700 1.0
| [
[
4.654040919645,
2.7062157614239997,
3.580176109752
],
[
2.38947185243,
6.151283040239999,
2.2450232526920004
],
[
2.29046314757,
2.45661904024,
1.6535747473080002
],
[
0.02589408035499961,
6.400879761424,
0.3184218902480004
],
[
2.314073419645,
... | [
[
4.679935,
0,
2.8656337089838345e-16
],
[
-4.524658441524957e-16,
7.389328,
4.524658441524957e-16
],
[
0,
0,
7.797196
]
] | [
47,
47,
47,
47,
47,
47,
47,
47,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.219495 | 0.3224 | 0.005027 | 19 | 19 | [
"Ag",
"Se"
] |
mp-1207675 | mp-1207675 | TmSiIr | # generated using pymatgen
data_TmSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19231800
_cell_length_b 6.74483500
_cell_length_c 7.44927200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSiIr
_chemical_formula_sum 'Tm4 Si4 Ir4'
_cell_volume 210.63928889
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.50599800 0.18761300 1
Tm Tm1 1 0.75000000 0.49400200 0.81238700 1
Tm Tm2 1 0.75000000 0.99400200 0.68761300 1
Tm Tm3 1 0.25000000 0.00599800 0.31238700 1
Si Si4 1 0.25000000 0.79561900 0.88657100 1
Si Si5 1 0.75000000 0.20438100 0.11342900 1
Si Si6 1 0.75000000 0.70438100 0.38657100 1
Si Si7 1 0.25000000 0.29561900 0.61342900 1
Ir Ir8 1 0.25000000 0.65807800 0.56375300 1
Ir Ir9 1 0.75000000 0.34192200 0.43624700 1
Ir Ir10 1 0.75000000 0.84192200 0.06375300 1
Ir Ir11 1 0.25000000 0.15807800 0.93624700 1
| # generated using pymatgen
data_TmSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19231800
_cell_length_b 6.74483500
_cell_length_c 7.44927200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSiIr
_chemical_formula_sum 'Tm4 Si4 Ir4'
_cell_volume 210.63928889
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.50599800 0.81238700 1.0
Tm Tm1 1 0.75000000 0.49400200 0.18761300 1.0
Tm Tm2 1 0.75000000 0.99400200 0.31238700 1.0
Tm Tm3 1 0.25000000 0.00599800 0.68761300 1.0
Si Si4 1 0.25000000 0.79561900 0.11342900 1.0
Si Si5 1 0.75000000 0.20438100 0.88657100 1.0
Si Si6 1 0.75000000 0.70438100 0.61342900 1.0
Si Si7 1 0.25000000 0.29561900 0.38657100 1.0
Ir Ir8 1 0.25000000 0.65807800 0.43624700 1.0
Ir Ir9 1 0.75000000 0.34192200 0.56375300 1.0
Ir Ir10 1 0.75000000 0.84192200 0.93624700 1.0
Ir Ir11 1 0.25000000 0.15807800 0.06375300 1.0
| [
[
1.0480794999999998,
3.4128730203299997,
1.3975802677360003
],
[
3.1442385,
3.33196197967,
6.051691732264
],
[
3.1442384999999997,
6.704379479670001,
5.122216267736
],
[
1.0480795,
0.04045552033,
2.327055732264
],
[
1.0480794999999998,
5.36631... | [
[
4.192318,
0,
2.567054409853917e-16
],
[
-4.130020296763519e-16,
6.744835,
4.130020296763519e-16
],
[
0,
0,
7.449272
]
] | [
69,
69,
69,
69,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -1.10441 | 0 | 0 | 62 | 62 | [
"Ir",
"Si",
"Tm"
] |
mvc-7198 | mvc-7198 | BaYCu2O5 | # generated using pymatgen
data_BaYCu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88457100
_cell_length_b 3.88457100
_cell_length_c 7.59713100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYCu2O5
_chemical_formula_sum 'Ba1 Y1 Cu2 O5'
_cell_volume 114.63988519
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.50000000 0.50000000 0.00000000 1
Cu Cu2 1 0.00000000 0.00000000 0.23163700 1
Cu Cu3 1 0.00000000 0.00000000 0.76836300 1
O O4 1 0.50000000 0.00000000 0.18493700 1
O O5 1 0.00000000 0.50000000 0.18493700 1
O O6 1 0.50000000 0.00000000 0.81506300 1
O O7 1 0.00000000 0.50000000 0.81506300 1
O O8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_BaYCu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88457100
_cell_length_b 3.88457100
_cell_length_c 7.59713100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYCu2O5
_chemical_formula_sum 'Ba1 Y1 Cu2 O5'
_cell_volume 114.63988519
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1.0
Y Y1 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.23163700 1.0
Cu Cu3 1 0.00000000 0.00000000 0.76836300 1.0
O O4 1 0.50000000 0.00000000 0.18493700 1.0
O O5 1 0.00000000 0.50000000 0.18493700 1.0
O O6 1 0.50000000 0.00000000 0.81506300 1.0
O O7 1 0.00000000 0.50000000 0.81506300 1.0
O O8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.9422854999999999,
1.9422855,
3.7985655000000005
],
[
1.9422854999999999,
1.9422855,
2.378613720605317e-16
],
[
0,
0,
1.7597766334470002
],
[
0,
0,
5.837354366553
],
[
1.9422855,
0,
1.404990615747
],
[
-1.1893068603026584e-16,
... | [
[
3.884571,
0,
2.378613720605317e-16
],
[
-2.378613720605317e-16,
3.884571,
2.378613720605317e-16
],
[
0,
0,
7.597131
]
] | [
56,
39,
29,
29,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.241812 | 0 | 0.060116 | 123 | 123 | [
"Ba",
"Cu",
"O",
"Y"
] |
mp-1205583 | mp-1205583 | UMn2SiC | # generated using pymatgen
data_UMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63036087
_cell_length_b 5.63036087
_cell_length_c 6.66361600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.31099845
_symmetry_Int_Tables_number 1
_chemical_formula_structural UMn2SiC
_chemical_formula_sum 'U2 Mn4 Si2 C2'
_cell_volume 132.04651545
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.55457700 0.44542300 0.25000000 1
U U1 1 0.44542300 0.55457700 0.75000000 1
Mn Mn2 1 0.83283500 0.16716500 0.06144600 1
Mn Mn3 1 0.16716500 0.83283500 0.93855400 1
Mn Mn4 1 0.16716500 0.83283500 0.56144600 1
Mn Mn5 1 0.83283500 0.16716500 0.43855400 1
Si Si6 1 0.27347000 0.72653000 0.25000000 1
Si Si7 1 0.72653000 0.27347000 0.75000000 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_UMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73008400
_cell_length_b 10.62498600
_cell_length_c 6.66361600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UMn2SiC
_chemical_formula_sum 'U4 Mn8 Si4 C4'
_cell_volume 264.09303081
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44542300 0.75000000 1.0
U U1 1 0.50000000 0.05457700 0.25000000 1.0
U U2 1 0.50000000 0.94542300 0.75000000 1.0
U U3 1 0.00000000 0.55457700 0.25000000 1.0
Mn Mn4 1 0.00000000 0.16716500 0.93855400 1.0
Mn Mn5 1 0.50000000 0.33283500 0.06144600 1.0
Mn Mn6 1 0.50000000 0.33283500 0.43855400 1.0
Mn Mn7 1 0.00000000 0.16716500 0.56144600 1.0
Mn Mn8 1 0.50000000 0.66716500 0.93855400 1.0
Mn Mn9 1 0.00000000 0.83283500 0.06144600 1.0
Mn Mn10 1 0.00000000 0.83283500 0.43855400 1.0
Mn Mn11 1 0.50000000 0.66716500 0.56144600 1.0
Si Si12 1 0.50000000 0.22653000 0.75000000 1.0
Si Si13 1 0.00000000 0.27347000 0.25000000 1.0
Si Si14 1 0.00000000 0.72653000 0.75000000 1.0
Si Si15 1 0.50000000 0.77347000 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
C C18 1 0.50000000 0.50000000 0.00000000 1.0
C C19 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
6.580886589239213e-17,
4.73261313830762,
4.997712000000001
],
[
1.8650419996789263,
0.5798798608276065,
1.6659039999999998
],
[
-4.494382282819798e-16,
1.7761257844008804,
6.2541634512640005
],
[
1.8650419996789263,
3.536367214734346,
0.4094525487360004
... | [
[
3.7300839993578525,
0,
1.0566467994928128e-15
],
[
-1.8650419996789263,
5.312492999135227,
3.4476017087450036e-16
],
[
0,
0,
6.663616
]
] | [
92,
92,
25,
25,
25,
25,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.313046 | 0 | 0 | 63 | 63 | [
"C",
"Mn",
"Si",
"U"
] |
mp-772267 | mp-772267 | Li2AlFeO4 | # generated using pymatgen
data_Li2AlFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47085000
_cell_length_b 5.03826100
_cell_length_c 8.16595132
_cell_angle_alpha 51.94704353
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AlFeO4
_chemical_formula_sum 'Li4 Al2 Fe2 O8'
_cell_volume 177.23948956
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67092000 0.24622600 0.25057800 1
Li Li1 1 0.83410700 0.49988800 0.49771600 1
Li Li2 1 0.32908000 0.24622600 0.75057800 1
Li Li3 1 0.16589300 0.49988800 0.99771600 1
Al Al4 1 0.83092200 0.00421600 0.99982200 1
Al Al5 1 0.16907800 0.00421600 0.49982200 1
Fe Fe6 1 0.33114500 0.75445300 0.24703300 1
Fe Fe7 1 0.66885500 0.75445300 0.74703300 1
O O8 1 0.14238800 0.89098200 0.00976000 1
O O9 1 0.66593600 0.67297900 0.22574800 1
O O10 1 0.31592100 0.10955000 0.27079600 1
O O11 1 0.18075700 0.36963700 0.48895600 1
O O12 1 0.85761200 0.89098200 0.50976000 1
O O13 1 0.33406400 0.67297900 0.72574800 1
O O14 1 0.68407900 0.10955000 0.77079600 1
O O15 1 0.81924300 0.36963700 0.98895600 1
| # generated using pymatgen
data_Li2AlFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03826100
_cell_length_b 5.47085000
_cell_length_c 8.16595132
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.05295647
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AlFeO4
_chemical_formula_sum 'Li4 Al2 Fe2 O8'
_cell_volume 177.23948956
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75377400 0.32908000 0.25057800 1.0
Li Li1 1 0.50011200 0.16589300 0.49771600 1.0
Li Li2 1 0.75377400 0.67092000 0.75057800 1.0
Li Li3 1 0.50011200 0.83410700 0.99771600 1.0
Al Al4 1 0.99578400 0.16907800 0.99982200 1.0
Al Al5 1 0.99578400 0.83092200 0.49982200 1.0
Fe Fe6 1 0.24554700 0.66885500 0.24703300 1.0
Fe Fe7 1 0.24554700 0.33114500 0.74703300 1.0
O O8 1 0.10901800 0.85761200 0.00976000 1.0
O O9 1 0.32702100 0.33406400 0.22574800 1.0
O O10 1 0.89045000 0.68407900 0.27079600 1.0
O O11 1 0.63036300 0.81924300 0.48895600 1.0
O O12 1 0.10901800 0.14238800 0.50976000 1.0
O O13 1 0.32702100 0.66593600 0.72574800 1.0
O O14 1 0.89045000 0.31592100 0.77079600 1.0
O O15 1 0.63036300 0.18075700 0.98895600 1.0
| [
[
2.5030275046873904,
3.670502682,
4.820830184119439
],
[
5.0261878945945675,
4.563274280950001,
3.2335856557000797
],
[
5.022157286942959,
1.800347318,
1.6076268945180092
],
[
2.5070581123390006,
0.9075757190500001,
0.01657911314126053
],
[
0.0203... | [
[
5.0382595645111365,
0,
0.0038032529573882056
],
[
-3.3499294705576487e-16,
5.47085,
3.3499294705576487e-16
],
[
0,
0,
6.430209832160247
]
] | [
3,
3,
3,
3,
13,
13,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.49638 | 3.1117 | 0.017532 | 7 | 7 | [
"Al",
"Fe",
"Li",
"O"
] |
mp-754371 | mp-754371 | Mn6O7F5 | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69724700
_cell_length_b 5.58230052
_cell_length_c 7.75104139
_cell_angle_alpha 85.92091239
_cell_angle_beta 88.59358790
_cell_angle_gamma 88.43078251
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O7F5
_chemical_formula_sum 'Mn6 O7 F5'
_cell_volume 202.60057334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45894100 0.48705900 0.00590900 1
Mn Mn1 1 0.51575100 0.84499400 0.67500700 1
Mn Mn2 1 0.54294600 0.17783400 0.32773300 1
Mn Mn3 1 0.99248000 0.32377500 0.66772200 1
Mn Mn4 1 0.98983300 0.65895300 0.33670200 1
Mn Mn5 1 0.99908000 0.00718700 0.98572600 1
O O6 1 0.81033100 0.37668000 0.44645900 1
O O7 1 0.81123600 0.03523900 0.76528100 1
O O8 1 0.69777200 0.20732800 0.09496100 1
O O9 1 0.69567700 0.87486000 0.43530300 1
O O10 1 0.30737200 0.46020800 0.23835600 1
O O11 1 0.30394500 0.79403400 0.90085200 1
O O12 1 0.18468200 0.28566300 0.88968500 1
F F13 1 0.80369300 0.71273200 0.08671500 1
F F14 1 0.68834800 0.52373400 0.78157600 1
F F15 1 0.30586400 0.14104200 0.55007100 1
F F16 1 0.20634000 0.62842900 0.58427500 1
F F17 1 0.18571000 0.96025000 0.22766600 1
| # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69724700
_cell_length_b 5.58230052
_cell_length_c 7.75104139
_cell_angle_alpha 85.92091239
_cell_angle_beta 88.59358790
_cell_angle_gamma 88.43078251
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O7F5
_chemical_formula_sum 'Mn6 O7 F5'
_cell_volume 202.60057337
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45894100 0.48705900 0.00590900 1.0
Mn Mn1 1 0.51575100 0.84499400 0.67500700 1.0
Mn Mn2 1 0.54294600 0.17783400 0.32773300 1.0
Mn Mn3 1 0.99248000 0.32377500 0.66772200 1.0
Mn Mn4 1 0.98983300 0.65895300 0.33670200 1.0
Mn Mn5 1 0.99908000 0.00718700 0.98572600 1.0
O O6 1 0.81033100 0.37668000 0.44645900 1.0
O O7 1 0.81123600 0.03523900 0.76528100 1.0
O O8 1 0.69777200 0.20732800 0.09496100 1.0
O O9 1 0.69567700 0.87486000 0.43530300 1.0
O O10 1 0.30737200 0.46020800 0.23835600 1.0
O O11 1 0.30394500 0.79403400 0.90085200 1.0
O O12 1 0.18468200 0.28566300 0.88968500 1.0
F F13 1 0.80369300 0.71273200 0.08671500 1.0
F F14 1 0.68834800 0.52373400 0.78157600 1.0
F F15 1 0.30586400 0.14104200 0.55007100 1.0
F F16 1 0.20634000 0.62842900 0.58427500 1.0
F F17 1 0.18571000 0.96025000 0.22766600 1.0
| [
[
2.224840090564406,
2.7111256156818064,
0.2921172281231741
],
[
2.5428544188533464,
4.703505896610949,
5.6270047826212375
],
[
2.5750429533376193,
0.9898807182274804,
2.6734837532562676
],
[
4.7068728598708764,
1.8022348344191912,
5.418530522087187
],
... | [
[
4.69583195086849,
0,
0.11528949740384191
],
[
0.14316598030396915,
5.566318691743313,
0.3970879243000283
],
[
0,
0,
7.75104139
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.219106 | 0 | 0.071097 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-1105987 | mp-1105987 | TmCrTeO6 | # generated using pymatgen
data_TmCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17427763
_cell_length_b 5.17411609
_cell_length_c 9.65199600
_cell_angle_alpha 90.00126723
_cell_angle_beta 89.99937458
_cell_angle_gamma 119.99896251
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCrTeO6
_chemical_formula_sum 'Tm2 Cr2 Te2 O12'
_cell_volume 223.78872449
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1
Cr Cr2 1 0.33309400 0.66654700 0.25000000 1
Cr Cr3 1 0.66690600 0.33345300 0.75000000 1
Te Te4 1 0.33331600 0.66665800 0.75000000 1
Te Te5 1 0.66668400 0.33334200 0.25000000 1
O O6 1 0.36192700 0.35170800 0.13800600 1
O O7 1 0.64829100 0.01019500 0.13799600 1
O O8 1 0.98981200 0.63808400 0.13800200 1
O O9 1 0.63807300 0.64829200 0.86199400 1
O O10 1 0.35170900 0.98980500 0.86200400 1
O O11 1 0.01018800 0.36191600 0.86199800 1
O O12 1 0.64829100 0.63809500 0.36200400 1
O O13 1 0.36192700 0.01021900 0.36199400 1
O O14 1 0.98981200 0.35172800 0.36199800 1
O O15 1 0.35170900 0.36190500 0.63799600 1
O O16 1 0.63807300 0.98978100 0.63800600 1
O O17 1 0.01018800 0.64827200 0.63800200 1
| # generated using pymatgen
data_TmCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17419686
_cell_length_b 5.17419686
_cell_length_c 9.65199600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCrTeO6
_chemical_formula_sum 'Tm2 Cr2 Te2 O12'
_cell_volume 223.78638513
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr2 1 0.33333333 0.66666667 0.25000000 1.0
Cr Cr3 1 0.66666667 0.33333333 0.75000000 1.0
Te Te4 1 0.33333333 0.66666667 0.75000000 1.0
Te Te5 1 0.66666667 0.33333333 0.25000000 1.0
O O6 1 0.36192700 0.35170800 0.13800600 1.0
O O7 1 0.64829200 0.01021900 0.13800600 1.0
O O8 1 0.98978100 0.63807300 0.13800600 1.0
O O9 1 0.63807300 0.64829200 0.86199400 1.0
O O10 1 0.35170800 0.98978100 0.86199400 1.0
O O11 1 0.01021900 0.36192700 0.86199400 1.0
O O12 1 0.64829200 0.63807300 0.36199400 1.0
O O13 1 0.36192700 0.01021900 0.36199400 1.0
O O14 1 0.98978100 0.35170800 0.36199400 1.0
O O15 1 0.35170800 0.36192700 0.63800600 1.0
O O16 1 0.63807300 0.98978100 0.63800600 1.0
O O17 1 0.01021900 0.64829200 0.63800600 1.0
| [
[
0,
0,
0
],
[
0,
0,
4.825998
],
[
2.5881216490378485,
1.4941903878857128,
7.238996507630556
],
[
5.173456891379687,
2.9867721102346003,
2.4129980157912008
],
[
2.587192846805846,
1.4936541660401041,
2.4129985078072527
],
[
5.174385... | [
[
5.174278001329017,
0,
-0.000057957120838936867
],
[
2.5873005390885186,
4.480962498120313,
0.000056480542595954036
],
[
0,
0,
9.651996
]
] | [
69,
69,
24,
24,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.552936 | 2.6457 | 0 | 163 | 163 | [
"Cr",
"O",
"Te",
"Tm"
] |
mp-28607 | mp-28607 | UReB3 | # generated using pymatgen
data_UReB3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07360317
_cell_length_b 5.07360317
_cell_length_c 5.12258800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998924
_symmetry_Int_Tables_number 1
_chemical_formula_structural UReB3
_chemical_formula_sum 'U2 Re2 B6'
_cell_volume 114.19658047
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.75000000 1
U U1 1 0.33333300 0.66666700 0.25000000 1
Re Re2 1 0.00000000 0.00000000 0.50000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
B B4 1 0.21968800 0.43937700 0.75000000 1
B B5 1 0.78031200 0.21968800 0.25000000 1
B B6 1 0.43937700 0.21968800 0.25000000 1
B B7 1 0.56062300 0.78031200 0.75000000 1
B B8 1 0.78031200 0.56062300 0.25000000 1
B B9 1 0.21968800 0.78031200 0.75000000 1
| # generated using pymatgen
data_UReB3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07360317
_cell_length_b 5.07360317
_cell_length_c 5.12258800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UReB3
_chemical_formula_sum 'U2 Re2 B6'
_cell_volume 114.19656787
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.75000000 1.0
U U1 1 0.33333333 0.66666667 0.25000000 1.0
Re Re2 1 0.00000000 0.00000000 0.50000000 1.0
Re Re3 1 0.00000000 0.00000000 0.00000000 1.0
B B4 1 0.21968850 0.43937700 0.75000000 1.0
B B5 1 0.78031150 0.21968850 0.25000000 1.0
B B6 1 0.43937700 0.21968850 0.25000000 1.0
B B7 1 0.56062300 0.78031150 0.75000000 1.0
B B8 1 0.78031150 0.56062300 0.25000000 1.0
B B9 1 0.21968850 0.78031150 0.75000000 1.0
| [
[
-3.3579080239181545e-16,
2.9292459971592217,
1.2806470000000008
],
[
2.5368019975786584,
1.4646229985796106,
3.841941000000001
],
[
0,
0,
2.561294
],
[
0,
0,
0
],
[
3.401686586623138,
0.9652846858048685,
1.2806470000000012
],
[
-6... | [
[
5.073603995157317,
0,
1.4372350392912986e-15
],
[
-2.5368019975786598,
4.393868995738832,
3.1066859411421825e-16
],
[
0,
0,
5.122588
]
] | [
92,
92,
75,
75,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.554741 | 0 | 0 | 194 | 194 | [
"B",
"Re",
"U"
] |
mp-1189728 | mp-1189728 | La7ZnNi2 | # generated using pymatgen
data_La7ZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81319600
_cell_length_b 12.40178400
_cell_length_c 12.40178400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La7ZnNi2
_chemical_formula_sum 'La14 Zn2 Ni4'
_cell_volume 586.48573709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1
La La1 1 0.50000000 0.50000000 0.00000000 1
La La2 1 0.00000000 0.32284600 0.82284600 1
La La3 1 0.00000000 0.67715400 0.17715400 1
La La4 1 0.00000000 0.17715400 0.32284600 1
La La5 1 0.00000000 0.82284600 0.67715400 1
La La6 1 0.50000000 0.55786800 0.70548100 1
La La7 1 0.50000000 0.44213200 0.29451900 1
La La8 1 0.50000000 0.94213200 0.20548100 1
La La9 1 0.50000000 0.05786800 0.79451900 1
La La10 1 0.50000000 0.70548100 0.44213200 1
La La11 1 0.50000000 0.29451900 0.55786800 1
La La12 1 0.50000000 0.20548100 0.05786800 1
La La13 1 0.50000000 0.79451900 0.94213200 1
Zn Zn14 1 0.00000000 0.50000000 0.50000000 1
Zn Zn15 1 0.00000000 0.00000000 0.00000000 1
Ni Ni16 1 0.00000000 0.12904400 0.62904400 1
Ni Ni17 1 0.00000000 0.87095600 0.37095600 1
Ni Ni18 1 0.00000000 0.37095600 0.12904400 1
Ni Ni19 1 0.00000000 0.62904400 0.87095600 1
| # generated using pymatgen
data_La7ZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40178400
_cell_length_b 12.40178400
_cell_length_c 3.81319600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La7ZnNi2
_chemical_formula_sum 'La14 Zn2 Ni4'
_cell_volume 586.48573709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.82284600 0.32284600 0.00000000 1.0
La La3 1 0.17715400 0.67715400 0.00000000 1.0
La La4 1 0.32284600 0.17715400 0.00000000 1.0
La La5 1 0.67715400 0.82284600 0.00000000 1.0
La La6 1 0.70548100 0.55786800 0.50000000 1.0
La La7 1 0.29451900 0.44213200 0.50000000 1.0
La La8 1 0.20548100 0.94213200 0.50000000 1.0
La La9 1 0.79451900 0.05786800 0.50000000 1.0
La La10 1 0.44213200 0.70548100 0.50000000 1.0
La La11 1 0.55786800 0.29451900 0.50000000 1.0
La La12 1 0.05786800 0.20548100 0.50000000 1.0
La La13 1 0.94213200 0.79451900 0.50000000 1.0
Zn Zn14 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn15 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni16 1 0.62904400 0.12904400 0.00000000 1.0
Ni Ni17 1 0.37095600 0.87095600 0.00000000 1.0
Ni Ni18 1 0.12904400 0.37095600 0.00000000 1.0
Ni Ni19 1 0.87095600 0.62904400 0.00000000 1.0
| [
[
1.906598,
0,
6.200892
],
[
1.9065979999999996,
6.200892,
4.964405838809587e-16
],
[
-2.451661059318565e-16,
4.003866357264,
10.204758357264
],
[
-5.142241480339864e-16,
8.397917642736,
2.1970256427360004
],
[
-1.3452902105106493e-16,
2.197025... | [
[
3.813196,
0,
2.334909137960745e-16
],
[
-7.593902539658428e-16,
12.401784,
7.593902539658428e-16
],
[
0,
0,
12.401784
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
30,
30,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.21872 | 0 | 0 | 127 | 127 | [
"La",
"Ni",
"Zn"
] |
mp-542458 | mp-542458 | Ce2Zn17 | # generated using pymatgen
data_Ce2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84784539
_cell_length_b 6.84784539
_cell_length_c 6.84784534
_cell_angle_alpha 82.70786619
_cell_angle_beta 82.70786619
_cell_angle_gamma 82.70786660
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Zn17
_chemical_formula_sum 'Ce2 Zn17'
_cell_volume 313.93205440
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33662400 0.33662400 0.33662400 1
Ce Ce1 1 0.66337600 0.66337600 0.66337600 1
Zn Zn2 1 0.09990700 0.09990700 0.09990700 1
Zn Zn3 1 0.90009300 0.90009300 0.90009300 1
Zn Zn4 1 0.00000000 0.00000000 0.50000000 1
Zn Zn5 1 0.00000000 0.50000000 0.00000000 1
Zn Zn6 1 0.50000000 0.00000000 0.00000000 1
Zn Zn7 1 0.29417800 0.70582200 0.00000000 1
Zn Zn8 1 0.70582200 0.00000000 0.29417800 1
Zn Zn9 1 0.00000000 0.29417800 0.70582200 1
Zn Zn10 1 0.70582200 0.29417800 0.00000000 1
Zn Zn11 1 0.29417800 0.00000000 0.70582200 1
Zn Zn12 1 0.00000000 0.70582200 0.29417800 1
Zn Zn13 1 0.16057000 0.64881200 0.64881200 1
Zn Zn14 1 0.64881200 0.64881200 0.16057000 1
Zn Zn15 1 0.64881200 0.16057000 0.64881200 1
Zn Zn16 1 0.35118800 0.83943000 0.35118800 1
Zn Zn17 1 0.83943000 0.35118800 0.35118800 1
Zn Zn18 1 0.35118800 0.35118800 0.83943000 1
| # generated using pymatgen
data_Ce2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04885997
_cell_length_b 9.04885997
_cell_length_c 13.28123777
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Zn17
_chemical_formula_sum 'Ce6 Zn51'
_cell_volume 941.79616727
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.33333333 0.66666667 0.00329067 1.0
Ce Ce1 1 0.33333333 0.66666667 0.33004267 1.0
Ce Ce2 1 0.00000000 0.00000000 0.33662400 1.0
Ce Ce3 1 0.00000000 0.00000000 0.66337600 1.0
Ce Ce4 1 0.66666667 0.33333333 0.66995733 1.0
Ce Ce5 1 0.66666667 0.33333333 0.99670933 1.0
Zn Zn6 1 0.33333333 0.66666667 0.76657367 1.0
Zn Zn7 1 0.33333333 0.66666667 0.56675967 1.0
Zn Zn8 1 0.16666667 0.33333333 0.83333333 1.0
Zn Zn9 1 0.83333333 0.16666667 0.16666667 1.0
Zn Zn10 1 0.33333333 0.16666667 0.16666667 1.0
Zn Zn11 1 0.96084467 0.33333333 0.33333333 1.0
Zn Zn12 1 0.70582200 0.70582200 0.00000000 1.0
Zn Zn13 1 0.00000000 0.29417800 0.00000000 1.0
Zn Zn14 1 0.37248867 0.33333333 0.33333333 1.0
Zn Zn15 1 0.29417800 0.29417800 0.00000000 1.0
Zn Zn16 1 0.00000000 0.70582200 0.00000000 1.0
Zn Zn17 1 0.00783867 0.50391933 0.15273133 1.0
Zn Zn18 1 0.49608067 0.99216133 0.15273133 1.0
Zn Zn19 1 0.49608067 0.50391933 0.15273133 1.0
Zn Zn20 1 0.17058600 0.82941400 0.18060200 1.0
Zn Zn21 1 0.65882800 0.82941400 0.18060200 1.0
Zn Zn22 1 0.17058600 0.34117200 0.18060200 1.0
Zn Zn23 1 0.00000000 0.00000000 0.09990700 1.0
Zn Zn24 1 0.00000000 0.00000000 0.90009300 1.0
Zn Zn25 1 0.83333333 0.66666667 0.16666667 1.0
Zn Zn26 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn27 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn28 1 0.62751133 0.66666667 0.66666667 1.0
Zn Zn29 1 0.37248867 0.03915533 0.33333333 1.0
Zn Zn30 1 0.66666667 0.62751133 0.33333333 1.0
Zn Zn31 1 0.03915533 0.66666667 0.66666667 1.0
Zn Zn32 1 0.96084467 0.62751133 0.33333333 1.0
Zn Zn33 1 0.66666667 0.03915533 0.33333333 1.0
Zn Zn34 1 0.67450533 0.83725267 0.48606467 1.0
Zn Zn35 1 0.16274733 0.32549467 0.48606467 1.0
Zn Zn36 1 0.16274733 0.83725267 0.48606467 1.0
Zn Zn37 1 0.83725267 0.16274733 0.51393533 1.0
Zn Zn38 1 0.32549467 0.16274733 0.51393533 1.0
Zn Zn39 1 0.83725267 0.67450533 0.51393533 1.0
Zn Zn40 1 0.66666667 0.33333333 0.43324033 1.0
Zn Zn41 1 0.66666667 0.33333333 0.23342633 1.0
Zn Zn42 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn43 1 0.16666667 0.83333333 0.83333333 1.0
Zn Zn44 1 0.66666667 0.83333333 0.83333333 1.0
Zn Zn45 1 0.29417800 0.00000000 0.00000000 1.0
Zn Zn46 1 0.03915533 0.37248867 0.66666667 1.0
Zn Zn47 1 0.33333333 0.96084467 0.66666667 1.0
Zn Zn48 1 0.70582200 0.00000000 0.00000000 1.0
Zn Zn49 1 0.62751133 0.96084467 0.66666667 1.0
Zn Zn50 1 0.33333333 0.37248867 0.66666667 1.0
Zn Zn51 1 0.34117200 0.17058600 0.81939800 1.0
Zn Zn52 1 0.82941400 0.65882800 0.81939800 1.0
Zn Zn53 1 0.82941400 0.17058600 0.81939800 1.0
Zn Zn54 1 0.50391933 0.49608067 0.84726867 1.0
Zn Zn55 1 0.99216133 0.49608067 0.84726867 1.0
Zn Zn56 1 0.50391933 0.00783867 0.84726867 1.0
| [
[
5.013469931127438,
4.477281883031261,
5.695890858432891
],
[
2.544038828802735,
2.2719551756372187,
2.8903270005684756
],
[
6.802460732251829,
6.0749410318480885,
7.728394591362117
],
[
0.7550480276783428,
0.6742960268203916,
0.8578232676392491
],
[
... | [
[
6.792459181448163,
0,
0.8691862595006832
],
[
0.7650495784820093,
6.74923705866848,
0.8691862595006832
],
[
0,
0,
6.84784534
]
] | [
58,
58,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.241692 | 0 | 0 | 166 | 166 | [
"Ce",
"Zn"
] |
mp-1095586 | mp-1095586 | LiGaH4 | # generated using pymatgen
data_LiGaH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76336493
_cell_length_b 4.76336493
_cell_length_c 6.13491200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 94.52452432
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGaH4
_chemical_formula_sum 'Li2 Ga2 H8'
_cell_volume 138.76518679
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57663700 0.42336300 0.75000000 1
Li Li1 1 0.42336300 0.57663700 0.25000000 1
Ga Ga2 1 0.17970400 0.82029600 0.75000000 1
Ga Ga3 1 0.82029600 0.17970400 0.25000000 1
H H4 1 0.32714800 0.67285200 0.54689900 1
H H5 1 0.67285200 0.32714800 0.45310100 1
H H6 1 0.32714800 0.67285200 0.95310100 1
H H7 1 0.67285200 0.32714800 0.04689900 1
H H8 1 0.84949400 0.74865500 0.75000000 1
H H9 1 0.74865500 0.84949400 0.25000000 1
H H10 1 0.15050600 0.25134500 0.25000000 1
H H11 1 0.25134500 0.15050600 0.75000000 1
| # generated using pymatgen
data_LiGaH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46525400
_cell_length_b 6.99707600
_cell_length_c 6.13491200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGaH4
_chemical_formula_sum 'Li4 Ga4 H16'
_cell_volume 277.53037356
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92336300 0.75000000 1.0
Li Li1 1 0.50000000 0.07663700 0.25000000 1.0
Li Li2 1 0.00000000 0.42336300 0.75000000 1.0
Li Li3 1 0.00000000 0.57663700 0.25000000 1.0
Ga Ga4 1 0.50000000 0.32029600 0.75000000 1.0
Ga Ga5 1 0.50000000 0.67970400 0.25000000 1.0
Ga Ga6 1 0.00000000 0.82029600 0.75000000 1.0
Ga Ga7 1 0.00000000 0.17970400 0.25000000 1.0
H H8 1 0.50000000 0.17285200 0.54689900 1.0
H H9 1 0.50000000 0.82714800 0.45310100 1.0
H H10 1 0.50000000 0.17285200 0.95310100 1.0
H H11 1 0.50000000 0.82714800 0.04689900 1.0
H H12 1 0.79907450 0.94958050 0.75000000 1.0
H H13 1 0.79907450 0.05041950 0.25000000 1.0
H H14 1 0.20092550 0.05041950 0.25000000 1.0
H H15 1 0.20092550 0.94958050 0.75000000 1.0
H H16 1 0.00000000 0.67285200 0.54689900 1.0
H H17 1 0.00000000 0.32714800 0.45310100 1.0
H H18 1 0.00000000 0.67285200 0.95310100 1.0
H H19 1 0.00000000 0.32714800 0.04689900 1.0
H H20 1 0.29907450 0.44958050 0.75000000 1.0
H H21 1 0.29907450 0.55041950 0.25000000 1.0
H H22 1 0.70092550 0.55041950 0.25000000 1.0
H H23 1 0.70092550 0.44958050 0.75000000 1.0
| [
[
1.7999542813591736,
2.738172709672936,
1.5337280000000002
],
[
2.587648799331093,
2.010347953539685,
4.601184
],
[
3.8398432912509235,
0.8533281572619609,
1.5337280000000002
],
[
0.5477597894393431,
3.8951925059506602,
4.601184
],
[
3.08210988240... | [
[
4.76336493,
0,
2.916719807347628e-16
],
[
-0.3757618493097331,
4.748520663212621,
2.916719807347628e-16
],
[
0,
0,
6.134912
]
] | [
3,
3,
31,
31,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.209638 | 4.5701 | 0 | 63 | 63 | [
"Ga",
"H",
"Li"
] |
mp-1078472 | mp-1078472 | TiCuGeAs | # generated using pymatgen
data_TiCuGeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64611400
_cell_length_b 3.64611400
_cell_length_c 9.26147400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCuGeAs
_chemical_formula_sum 'Ti2 Cu2 Ge2 As2'
_cell_volume 123.12339958
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.77649700 1
Ti Ti1 1 0.50000000 0.00000000 0.22350300 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Ge Ge4 1 0.50000000 0.50000000 0.00000000 1
Ge Ge5 1 0.00000000 0.00000000 0.00000000 1
As As6 1 0.00000000 0.50000000 0.31223200 1
As As7 1 0.50000000 0.00000000 0.68776800 1
| # generated using pymatgen
data_TiCuGeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64611400
_cell_length_b 3.64611400
_cell_length_c 9.26147400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCuGeAs
_chemical_formula_sum 'Ti2 Cu2 Ge2 As2'
_cell_volume 123.12339958
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.77649700 1.0
Ti Ti1 1 0.50000000 0.00000000 0.22350300 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge4 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge5 1 0.00000000 0.00000000 0.00000000 1.0
As As6 1 0.00000000 0.50000000 0.31223200 1.0
As As7 1 0.50000000 0.00000000 0.68776800 1.0
| [
[
-1.1163004598565882e-16,
1.823057,
7.191506776578
],
[
1.823057,
0,
2.069967223422
],
[
1.8230569999999997,
1.823057,
4.630737
],
[
0,
0,
4.630737
],
[
1.8230569999999997,
1.823057,
2.2326009197131764e-16
],
[
0,
0,
0
],... | [
[
3.646114,
0,
2.2326009197131764e-16
],
[
-2.2326009197131764e-16,
3.646114,
2.2326009197131764e-16
],
[
0,
0,
9.261474
]
] | [
22,
22,
29,
29,
32,
32,
33,
33
] | [
1,
1,
1
] | -0.415575 | 0 | 0.04639 | 129 | 129 | [
"As",
"Cu",
"Ge",
"Ti"
] |
mp-1188121 | mp-1188121 | CsP(HO2)2 | # generated using pymatgen
data_CsP(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46474500
_cell_length_b 4.95059900
_cell_length_c 8.07599113
_cell_angle_alpha 71.87486036
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsP(HO2)2
_chemical_formula_sum 'Cs2 P2 H4 O8'
_cell_volume 245.64162513
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77880700 0.73640400 0.73388500 1
Cs Cs1 1 0.27880700 0.26359600 0.26611500 1
P P2 1 0.77059400 0.79596200 0.23793600 1
P P3 1 0.27059400 0.20403800 0.76206400 1
H H4 1 0.00185000 0.98813100 0.00885800 1
H H5 1 0.50185000 0.01186900 0.99114200 1
H H6 1 0.78913000 0.32290800 0.35179000 1
H H7 1 0.28913000 0.67709200 0.64821000 1
O O8 1 0.96453800 0.80621400 0.11513100 1
O O9 1 0.46453800 0.19378600 0.88486900 1
O O10 1 0.56882900 0.78422400 0.14009600 1
O O11 1 0.06882900 0.21577600 0.85990400 1
O O12 1 0.27947800 0.97535500 0.67426800 1
O O13 1 0.77947800 0.02464500 0.32573200 1
O O14 1 0.80327400 0.50086900 0.38826800 1
O O15 1 0.30327400 0.49913100 0.61173200 1
| # generated using pymatgen
data_CsP(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95059900
_cell_length_b 6.46474500
_cell_length_c 8.05322371
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.62357761
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsP(HO2)2
_chemical_formula_sum 'Cs2 P2 H4 O8'
_cell_volume 245.64162504
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52971100 0.77880700 0.26611500 1.0
Cs Cs1 1 0.47028900 0.27880700 0.73388500 1.0
P P2 1 0.96610200 0.77059400 0.76206400 1.0
P P3 1 0.03389800 0.27059400 0.23793600 1.0
H H4 1 0.00301100 0.00185000 0.99114200 1.0
H H5 1 0.99698900 0.50185000 0.00885800 1.0
H H6 1 0.32530200 0.78913000 0.64821000 1.0
H H7 1 0.67469800 0.28913000 0.35179000 1.0
O O8 1 0.07865500 0.96453800 0.88486900 1.0
O O9 1 0.92134500 0.46453800 0.11513100 1.0
O O10 1 0.07568000 0.56882900 0.85990400 1.0
O O11 1 0.92432000 0.06882900 0.14009600 1.0
O O12 1 0.35037700 0.27947800 0.32573200 1.0
O O13 1 0.64962300 0.77947800 0.67426800 1.0
O O14 1 0.11086300 0.80327400 0.61173200 1.0
O O15 1 0.88913700 0.30327400 0.38826800 1.0
| [
[
2.4993080663718015,
1.4299563407849998,
1.3491242843004683
],
[
2.2189403112752566,
4.662328840784999,
5.2052456303953445
],
[
4.558309194141577,
1.4830512914699991,
4.689026223582568
],
[
0.1599391835054801,
4.71542379147,
1.8653436911132455
],
[
... | [
[
4.718248377647057,
0,
-1.498853797283751
],
[
-3.9585146357769276e-16,
6.464745,
3.9585146357769276e-16
],
[
0,
0,
8.053223711979564
]
] | [
55,
55,
15,
15,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.18538 | 5.1395 | 0.000133 | 4 | 4 | [
"Cs",
"H",
"O",
"P"
] |
mp-1224470 | mp-1224470 | Hf3TiV8 | # generated using pymatgen
data_Hf3TiV8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94164696
_cell_length_b 8.94164696
_cell_length_c 8.94164683
_cell_angle_alpha 33.34566693
_cell_angle_beta 33.34566693
_cell_angle_gamma 33.34566419
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3TiV8
_chemical_formula_sum 'Hf3 Ti1 V8'
_cell_volume 192.34395419
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62470800 0.62470800 0.62470800 1
Hf Hf1 1 0.00157400 0.00157400 0.00157400 1
Hf Hf2 1 0.49857300 0.49857300 0.49857300 1
Ti Ti3 1 0.12538600 0.12538600 0.12538600 1
V V4 1 0.56314500 0.06603100 0.56314500 1
V V5 1 0.06125900 0.55959400 0.06125900 1
V V6 1 0.06603100 0.56314500 0.56314500 1
V V7 1 0.55959400 0.06125900 0.06125900 1
V V8 1 0.81184700 0.81184700 0.81184700 1
V V9 1 0.31347800 0.31347800 0.31347800 1
V V10 1 0.56314500 0.56314500 0.06603100 1
V V11 1 0.06125900 0.06125900 0.55959400 1
| # generated using pymatgen
data_Hf3TiV8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13083019
_cell_length_b 5.13083019
_cell_length_c 25.31010053
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3TiV8
_chemical_formula_sum 'Hf9 Ti3 V24'
_cell_volume 577.03184920
_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
Hf Hf0 1 0.33333333 0.66666667 0.04195867 1.0
Hf Hf1 1 0.66666667 0.33333333 0.33175933 1.0
Hf Hf2 1 0.33333333 0.66666667 0.16809367 1.0
Hf Hf3 1 0.00000000 0.00000000 0.37529200 1.0
Hf Hf4 1 0.33333333 0.66666667 0.66509267 1.0
Hf Hf5 1 0.00000000 0.00000000 0.50142700 1.0
Hf Hf6 1 0.66666667 0.33333333 0.70862533 1.0
Hf Hf7 1 0.00000000 0.00000000 0.99842600 1.0
Hf Hf8 1 0.66666667 0.33333333 0.83476033 1.0
Ti Ti9 1 0.66666667 0.33333333 0.20794733 1.0
Ti Ti10 1 0.33333333 0.66666667 0.54128067 1.0
Ti Ti11 1 0.00000000 0.00000000 0.87461400 1.0
V V12 1 0.66474267 0.83237133 0.26922633 1.0
V V13 1 0.33444333 0.16722167 0.10596267 1.0
V V14 1 0.16762867 0.83237133 0.26922633 1.0
V V15 1 0.83277833 0.16722167 0.10596267 1.0
V V16 1 0.00000000 0.00000000 0.18815300 1.0
V V17 1 0.66666667 0.33333333 0.01985533 1.0
V V18 1 0.16762867 0.33525733 0.26922633 1.0
V V19 1 0.83277833 0.66555667 0.10596267 1.0
V V20 1 0.33140933 0.16570467 0.60255967 1.0
V V21 1 0.00111000 0.50055500 0.43929600 1.0
V V22 1 0.83429533 0.16570467 0.60255967 1.0
V V23 1 0.49944500 0.50055500 0.43929600 1.0
V V24 1 0.66666667 0.33333333 0.52148633 1.0
V V25 1 0.33333333 0.66666667 0.35318867 1.0
V V26 1 0.83429533 0.66859067 0.60255967 1.0
V V27 1 0.49944500 0.99889000 0.43929600 1.0
V V28 1 0.99807600 0.49903800 0.93589300 1.0
V V29 1 0.66777667 0.83388833 0.77262933 1.0
V V30 1 0.50096200 0.49903800 0.93589300 1.0
V V31 1 0.16611167 0.83388833 0.77262933 1.0
V V32 1 0.33333333 0.66666667 0.85481967 1.0
V V33 1 0.00000000 0.00000000 0.68652200 1.0
V V34 1 0.50096200 0.00192400 0.93589300 1.0
V V35 1 0.16611167 0.33222333 0.77262933 1.0
| [
[
4.468064664809246,
2.734032529270191,
2.9647636070307604
],
[
0.011257633618282067,
0.006888605878380428,
8.904058442620018
],
[
3.5659162426732807,
2.1820031121993417,
5.976968970546637
],
[
0.8967913906365407,
0.5487514210080102,
5.947328189576633
],... | [
[
4.9151233127112794,
0,
1.4720676465306057
],
[
2.237121679844035,
4.376496746112088,
1.4720676465306055
],
[
0,
0,
8.94164683
]
] | [
72,
72,
72,
22,
23,
23,
23,
23,
23,
23,
23,
23
] | [
1,
1,
1
] | 0.048157 | 0 | 0.048157 | 160 | 160 | [
"Hf",
"Ti",
"V"
] |
mp-568991 | mp-568991 | Hf2Al4C5 | # generated using pymatgen
data_Hf2Al4C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.75145301
_cell_length_b 13.75145301
_cell_length_c 13.75145361
_cell_angle_alpha 13.94469366
_cell_angle_beta 13.94469366
_cell_angle_gamma 13.94469501
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Al4C5
_chemical_formula_sum 'Hf2 Al4 C5'
_cell_volume 131.43028712
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36595200 0.36595200 0.36595200 1
Hf Hf1 1 0.63404800 0.63404800 0.63404800 1
Al Al2 1 0.91150400 0.91150400 0.91150400 1
Al Al3 1 0.18937500 0.18937500 0.18937500 1
Al Al4 1 0.81062500 0.81062500 0.81062500 1
Al Al5 1 0.08849600 0.08849600 0.08849600 1
C C6 1 0.26742300 0.26742300 0.26742300 1
C C7 1 0.73257700 0.73257700 0.73257700 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.13599800 0.13599800 0.13599800 1
C C10 1 0.86400200 0.86400200 0.86400200 1
| # generated using pymatgen
data_Hf2Al4C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33858575
_cell_length_b 3.33858575
_cell_length_c 40.84707728
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Al4C5
_chemical_formula_sum 'Hf6 Al12 C15'
_cell_volume 394.29084197
_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
Hf Hf0 1 0.33333333 0.66666667 0.03261867 1.0
Hf Hf1 1 0.33333333 0.66666667 0.30071467 1.0
Hf Hf2 1 0.00000000 0.00000000 0.36595200 1.0
Hf Hf3 1 0.00000000 0.00000000 0.63404800 1.0
Hf Hf4 1 0.66666667 0.33333333 0.69928533 1.0
Hf Hf5 1 0.66666667 0.33333333 0.96738133 1.0
Al Al6 1 0.66666667 0.33333333 0.24483733 1.0
Al Al7 1 0.00000000 0.00000000 0.18937500 1.0
Al Al8 1 0.66666667 0.33333333 0.14395833 1.0
Al Al9 1 0.00000000 0.00000000 0.08849600 1.0
Al Al10 1 0.33333333 0.66666667 0.57817067 1.0
Al Al11 1 0.66666667 0.33333333 0.52270833 1.0
Al Al12 1 0.33333333 0.66666667 0.47729167 1.0
Al Al13 1 0.66666667 0.33333333 0.42182933 1.0
Al Al14 1 0.00000000 0.00000000 0.91150400 1.0
Al Al15 1 0.33333333 0.66666667 0.85604167 1.0
Al Al16 1 0.00000000 0.00000000 0.81062500 1.0
Al Al17 1 0.33333333 0.66666667 0.75516267 1.0
C C18 1 0.00000000 0.00000000 0.26742300 1.0
C C19 1 0.66666667 0.33333333 0.06591033 1.0
C C20 1 0.00000000 0.00000000 0.00000000 1.0
C C21 1 0.00000000 0.00000000 0.13599800 1.0
C C22 1 0.66666667 0.33333333 0.19733533 1.0
C C23 1 0.66666667 0.33333333 0.60075633 1.0
C C24 1 0.33333333 0.66666667 0.39924367 1.0
C C25 1 0.66666667 0.33333333 0.33333333 1.0
C C26 1 0.66666667 0.33333333 0.46933133 1.0
C C27 1 0.33333333 0.66666667 0.53066867 1.0
C C28 1 0.33333333 0.66666667 0.93408967 1.0
C C29 1 0.00000000 0.00000000 0.73257700 1.0
C C30 1 0.33333333 0.66666667 0.66666667 1.0
C C31 1 0.33333333 0.66666667 0.80266467 1.0
C C32 1 0.00000000 0.00000000 0.86400200 1.0
| [
[
1.8100216142715173,
1.0554363622883485,
12.702411912350037
],
[
3.136041296360252,
1.8286477861473713,
1.8595866511143464
],
[
4.508356127292501,
2.628854237635753,
4.389660883274279
],
[
0.9366606637008914,
0.5461734356100145,
6.092405978381068
],
[... | [
[
3.313896353877772,
0,
0.4052724767321882
],
[
1.6321665567539976,
2.8840841484357203,
0.40527247673218825
],
[
0,
0,
13.75145361
]
] | [
72,
72,
13,
13,
13,
13,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.392637 | 0 | 0.025687 | 166 | 166 | [
"Hf",
"Al",
"C"
] |
mp-1212234 | mp-1212234 | Ho6Co2Sn | # generated using pymatgen
data_Ho6Co2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30910920
_cell_length_b 8.30910920
_cell_length_c 8.30910920
_cell_angle_alpha 111.59108175
_cell_angle_beta 109.74585545
_cell_angle_gamma 107.10786581
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho6Co2Sn
_chemical_formula_sum 'Ho12 Co4 Sn2'
_cell_volume 440.93248007
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44484500 0.23417200 0.21067300 1
Ho Ho1 1 0.55515500 0.76582800 0.78932700 1
Ho Ho2 1 0.02349900 0.23417200 0.78932700 1
Ho Ho3 1 0.97650100 0.76582800 0.21067300 1
Ho Ho4 1 0.18547400 0.28519000 0.47066300 1
Ho Ho5 1 0.81452600 0.71481000 0.52933700 1
Ho Ho6 1 0.18547400 0.71481000 0.90028400 1
Ho Ho7 1 0.81452600 0.28519000 0.09971600 1
Ho Ho8 1 0.32133200 0.63118200 0.30985000 1
Ho Ho9 1 0.67866800 0.36881800 0.69015000 1
Ho Ho10 1 0.32133200 0.01148200 0.69015000 1
Ho Ho11 1 0.67866800 0.98851800 0.30985000 1
Co Co12 1 0.35775900 0.00000000 0.35775900 1
Co Co13 1 0.64224100 0.00000000 0.64224100 1
Co Co14 1 0.11333300 0.61333300 0.50000000 1
Co Co15 1 0.88666700 0.38666700 0.50000000 1
Sn Sn16 1 0.50000000 0.50000000 0.00000000 1
Sn Sn17 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ho6Co2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34189400
_cell_length_b 9.56198600
_cell_length_c 9.87231600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho6Co2Sn
_chemical_formula_sum 'Ho24 Co8 Sn4'
_cell_volume 881.86495933
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21067300 0.23417200 1.0
Ho Ho1 1 0.50000000 0.28932700 0.26582800 1.0
Ho Ho2 1 0.50000000 0.28932700 0.73417200 1.0
Ho Ho3 1 0.00000000 0.21067300 0.76582800 1.0
Ho Ho4 1 0.28518950 0.18547350 0.00000000 1.0
Ho Ho5 1 0.21481050 0.31452650 0.50000000 1.0
Ho Ho6 1 0.71481050 0.18547350 0.00000000 1.0
Ho Ho7 1 0.78518950 0.31452650 0.50000000 1.0
Ho Ho8 1 0.30985000 0.00000000 0.32133200 1.0
Ho Ho9 1 0.19015000 0.50000000 0.17866800 1.0
Ho Ho10 1 0.19015000 0.50000000 0.82133200 1.0
Ho Ho11 1 0.30985000 0.00000000 0.67866800 1.0
Ho Ho12 1 0.50000000 0.71067300 0.73417200 1.0
Ho Ho13 1 0.00000000 0.78932700 0.76582800 1.0
Ho Ho14 1 0.00000000 0.78932700 0.23417200 1.0
Ho Ho15 1 0.50000000 0.71067300 0.26582800 1.0
Ho Ho16 1 0.78518950 0.68547350 0.50000000 1.0
Ho Ho17 1 0.71481050 0.81452650 0.00000000 1.0
Ho Ho18 1 0.21481050 0.68547350 0.50000000 1.0
Ho Ho19 1 0.28518950 0.81452650 0.00000000 1.0
Ho Ho20 1 0.80985000 0.50000000 0.82133200 1.0
Ho Ho21 1 0.69015000 0.00000000 0.67866800 1.0
Ho Ho22 1 0.69015000 0.00000000 0.32133200 1.0
Ho Ho23 1 0.80985000 0.50000000 0.17866800 1.0
Co Co24 1 0.00000000 0.35775900 0.00000000 1.0
Co Co25 1 0.00000000 0.64224100 0.00000000 1.0
Co Co26 1 0.50000000 0.00000000 0.11333300 1.0
Co Co27 1 0.00000000 0.50000000 0.38666700 1.0
Co Co28 1 0.50000000 0.85775900 0.50000000 1.0
Co Co29 1 0.50000000 0.14224100 0.50000000 1.0
Co Co30 1 0.00000000 0.50000000 0.61333300 1.0
Co Co31 1 0.50000000 0.00000000 0.88666700 1.0
Sn Sn32 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn33 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn34 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn35 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
-1.5122270486908485,
5.196516005425686,
5.650531720342382
],
[
5.206768611364797,
1.588971082309009,
-2.5929471636399564
],
[
3.0131581835555283,
5.1965160054256865,
0.5251120121373845
],
[
0.6813833791184201,
1.5889710823090093,
2.5324725445650422
],
... | [
[
7.820537371635513,
0,
-2.8072212120227262
],
[
-4.125995808961564,
6.785487087734695,
-2.444303431274847
],
[
0,
0,
8.3091092
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
27,
27,
27,
27,
50,
50
] | [
1,
1,
1
] | -0.340848 | 0 | 0.000492 | 71 | 71 | [
"Co",
"Ho",
"Sn"
] |
mp-1220162 | mp-1220162 | NdFeSi2Os | # generated using pymatgen
data_NdFeSi2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73341910
_cell_length_b 5.73341910
_cell_length_c 5.73341910
_cell_angle_alpha 138.09132874
_cell_angle_beta 138.09132874
_cell_angle_gamma 60.76315317
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdFeSi2Os
_chemical_formula_sum 'Nd1 Fe1 Si2 Os1'
_cell_volume 83.17670626
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.25000000 0.75000000 0.50000000 1
Si Si2 1 0.63367200 0.63367200 0.00000000 1
Si Si3 1 0.36632800 0.36632800 0.00000000 1
Os Os4 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_NdFeSi2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10081400
_cell_length_b 4.10081400
_cell_length_c 9.89217000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdFeSi2Os
_chemical_formula_sum 'Nd2 Fe2 Si4 Os2'
_cell_volume 166.35341262
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe3 1 0.50000000 0.00000000 0.25000000 1.0
Si Si4 1 0.50000000 0.50000000 0.86632800 1.0
Si Si5 1 0.00000000 0.00000000 0.63367200 1.0
Si Si6 1 0.00000000 0.00000000 0.36632800 1.0
Si Si7 1 0.50000000 0.50000000 0.13367200 1.0
Os Os8 1 0.50000000 0.00000000 0.75000000 1.0
Os Os9 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
0.5361914729337695,
2.8411540061806413,
1.4001609533853316
],
[
2.070837001843721,
2.400479655205999,
-0.32582636882811433
],
[
1.1971581152574307,
1.3877256863681888,
3.1261482754875303
],
[
2.7318036441673827,
0.947051335393546... | [
[
3.829609729784189,
0,
-1.4665485967815401
],
[
-0.5616146126830371,
3.7882053415741885,
-1.4665485965590443
],
[
0,
0,
5.7334191
]
] | [
60,
26,
14,
14,
76
] | [
1,
1,
1
] | -0.620433 | 0 | 0.02529 | 119 | 119 | [
"Fe",
"Nd",
"Os",
"Si"
] |
mp-1080460 | mp-1080460 | Mo(BrO)2 | # generated using pymatgen
data_Mo(BrO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99281700
_cell_length_b 7.80242648
_cell_length_c 8.29218761
_cell_angle_alpha 103.46717026
_cell_angle_beta 103.93126461
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo(BrO)2
_chemical_formula_sum 'Mo2 Br4 O4'
_cell_volume 243.40836273
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93890500 0.49602500 0.00067500 1
Mo Mo1 1 0.06176900 0.99602500 0.00067500 1
Br Br2 1 0.81866000 0.87666500 0.68964500 1
Br Br3 1 0.87098400 0.37666500 0.68964500 1
Br Br4 1 0.13046900 0.03065400 0.31238100 1
Br Br5 1 0.18191200 0.53065400 0.31238100 1
O O6 1 0.49947100 0.97894800 0.00077200 1
O O7 1 0.50130100 0.47894800 0.00077200 1
O O8 1 0.98897700 0.72317800 0.00102800 1
O O9 1 0.01205000 0.22317800 0.00102800 1
| # generated using pymatgen
data_Mo(BrO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.09655000
_cell_length_b 3.99281700
_cell_length_c 7.80242648
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.88336064
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo(BrO)2
_chemical_formula_sum 'Mo4 Br8 O8'
_cell_volume 486.81672522
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49966300 0.56143200 0.50397500 1.0
Mo Mo1 1 0.49966300 0.43856800 0.00397500 1.0
Mo Mo2 1 0.99966300 0.06143200 0.50397500 1.0
Mo Mo3 1 0.99966300 0.93856800 0.00397500 1.0
Br Br4 1 0.15517800 0.02616200 0.12333500 1.0
Br Br5 1 0.15517800 0.97383800 0.62333500 1.0
Br Br6 1 0.34381000 0.52572100 0.96934600 1.0
Br Br7 1 0.34381000 0.47427900 0.46934600 1.0
Br Br8 1 0.65517800 0.52616200 0.12333500 1.0
Br Br9 1 0.65517800 0.47383800 0.62333500 1.0
Br Br10 1 0.84381000 0.02572100 0.96934600 1.0
Br Br11 1 0.84381000 0.97427900 0.46934600 1.0
O O12 1 0.49961450 0.00091450 0.02105200 1.0
O O13 1 0.49961450 0.99908550 0.52105200 1.0
O O14 1 0.49948650 0.51153650 0.27682200 1.0
O O15 1 0.49948650 0.48846350 0.77682200 1.0
O O16 1 0.99961450 0.50091450 0.02105200 1.0
O O17 1 0.99961450 0.49908550 0.52105200 1.0
O O18 1 0.99948650 0.01153650 0.27682200 1.0
O O19 1 0.99948650 0.98846350 0.77682200 1.0
| [
[
3.408827131146048,
3.817352588465073,
6.468899028051923
],
[
0.23497012265039566,
0.030108589789471504,
8.22063790308162
],
[
0.44438902971609073,
0.9341994771533105,
2.2253884608511347
],
[
0.421795033699548,
4.721443475828912,
1.2665429145456615
],
... | [
[
3.8753691805068238,
0,
-0.9613018830039145
],
[
-0.4507376260347627,
7.574487997351204,
-1.817092773158351
],
[
0,
0,
8.29218785089452
]
] | [
42,
42,
35,
35,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.392639 | 1.468 | 0 | 9 | 9 | [
"Br",
"Mo",
"O"
] |
mp-973633 | mp-973633 | LuSi2Ni | # generated using pymatgen
data_LuSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48185048
_cell_length_b 8.48185048
_cell_length_c 3.89232100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.40336613
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSi2Ni
_chemical_formula_sum 'Lu2 Si4 Ni2'
_cell_volume 125.36702706
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89517300 0.10482700 0.75000000 1
Lu Lu1 1 0.10482700 0.89517300 0.25000000 1
Si Si2 1 0.53956400 0.46043600 0.75000000 1
Si Si3 1 0.46043600 0.53956400 0.25000000 1
Si Si4 1 0.25024300 0.74975700 0.75000000 1
Si Si5 1 0.74975700 0.25024300 0.25000000 1
Ni Ni6 1 0.67460700 0.32539300 0.75000000 1
Ni Ni7 1 0.32539300 0.67460700 0.25000000 1
| # generated using pymatgen
data_LuSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90201000
_cell_length_b 16.50883001
_cell_length_c 3.89232100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSi2Ni
_chemical_formula_sum 'Lu4 Si8 Ni4'
_cell_volume 250.73405435
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.10482700 0.25000000 1.0
Lu Lu1 1 0.50000000 0.39517300 0.75000000 1.0
Lu Lu2 1 0.50000000 0.60482700 0.25000000 1.0
Lu Lu3 1 0.00000000 0.89517300 0.75000000 1.0
Si Si4 1 0.00000000 0.46043600 0.25000000 1.0
Si Si5 1 0.50000000 0.03956400 0.75000000 1.0
Si Si6 1 0.50000000 0.24975700 0.25000000 1.0
Si Si7 1 0.00000000 0.25024300 0.75000000 1.0
Si Si8 1 0.50000000 0.96043600 0.25000000 1.0
Si Si9 1 0.00000000 0.53956400 0.75000000 1.0
Si Si10 1 0.00000000 0.74975700 0.25000000 1.0
Si Si11 1 0.50000000 0.75024300 0.75000000 1.0
Ni Ni12 1 0.00000000 0.32539300 0.25000000 1.0
Ni Ni13 1 0.50000000 0.17460700 0.75000000 1.0
Ni Ni14 1 0.50000000 0.82539300 0.25000000 1.0
Ni Ni15 1 0.00000000 0.67460700 0.75000000 1.0
| [
[
0.9730802500000001,
0.3980679597923257,
1.6841669488798978
],
[
2.9192407500000006,
3.399312102522975,
5.900138703413294
],
[
0.9730802500000003,
1.7484504863722075,
7.397436664928548
],
[
2.9192407500000006,
2.048929575943093,
0.18686898736464436
],
... | [
[
3.892321,
0,
2.3833592269520125e-16
],
[
6.106652887639713e-16,
3.7973800623153013,
-0.8975448277068079
],
[
0,
0,
8.48185048
]
] | [
71,
71,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.793098 | 0 | 0 | 63 | 63 | [
"Lu",
"Si",
"Ni"
] |
mp-23642 | mp-23642 | VBiPbO5 | # generated using pymatgen
data_VBiPbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83127900
_cell_length_b 7.32071482
_cell_length_c 7.33337714
_cell_angle_alpha 106.19895397
_cell_angle_beta 97.96347315
_cell_angle_gamma 112.39291009
_symmetry_Int_Tables_number 1
_chemical_formula_structural VBiPbO5
_chemical_formula_sum 'V2 Bi2 Pb2 O10'
_cell_volume 267.18235887
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34303700 0.64833400 0.34824800 1
V V1 1 0.65696300 0.35166600 0.65175200 1
Bi Bi2 1 0.90940600 0.96787300 0.74646000 1
Bi Bi3 1 0.09059400 0.03212700 0.25354000 1
Pb Pb4 1 0.68292000 0.31302500 0.11137100 1
Pb Pb5 1 0.31708000 0.68697500 0.88862900 1
O O6 1 0.24173700 0.02296700 0.99736900 1
O O7 1 0.86592400 0.28331100 0.78595300 1
O O8 1 0.84341600 0.62157400 0.69843600 1
O O9 1 0.54497600 0.20356900 0.39490300 1
O O10 1 0.75826300 0.97703300 0.00263100 1
O O11 1 0.45502400 0.79643100 0.60509700 1
O O12 1 0.60577500 0.67846200 0.26030200 1
O O13 1 0.39422500 0.32153800 0.73969800 1
O O14 1 0.13407600 0.71668900 0.21404700 1
O O15 1 0.15658400 0.37842600 0.30156400 1
| # generated using pymatgen
data_VBiPbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83127900
_cell_length_b 7.32071482
_cell_length_c 7.33337714
_cell_angle_alpha 106.19895397
_cell_angle_beta 97.96347315
_cell_angle_gamma 112.39291009
_symmetry_Int_Tables_number 1
_chemical_formula_structural VBiPbO5
_chemical_formula_sum 'V2 Bi2 Pb2 O10'
_cell_volume 267.18235883
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34303700 0.64833400 0.34824800 1.0
V V1 1 0.65696300 0.35166600 0.65175200 1.0
Bi Bi2 1 0.90940600 0.96787300 0.74646000 1.0
Bi Bi3 1 0.09059400 0.03212700 0.25354000 1.0
Pb Pb4 1 0.68292000 0.31302500 0.11137100 1.0
Pb Pb5 1 0.31708000 0.68697500 0.88862900 1.0
O O6 1 0.24173700 0.02296700 0.99736900 1.0
O O7 1 0.86592400 0.28331100 0.78595300 1.0
O O8 1 0.84341600 0.62157400 0.69843600 1.0
O O9 1 0.54497600 0.20356900 0.39490300 1.0
O O10 1 0.75826300 0.97703300 0.00263100 1.0
O O11 1 0.45502400 0.79643100 0.60509700 1.0
O O12 1 0.60577500 0.67846200 0.26030200 1.0
O O13 1 0.39422500 0.32153800 0.73969800 1.0
O O14 1 0.13407600 0.71668900 0.21404700 1.0
O O15 1 0.15658400 0.37842600 0.30156400 1.0
| [
[
-0.029898215180264913,
4.090224437261334,
0.9526192365396448
],
[
2.7032207326921345,
2.218598541729948,
3.530596250045506
],
[
2.249787093952945,
6.106139423145229,
2.762712256989915
],
[
0.4235354235589247,
0.20268355584605294,
1.7205032295952356
],
... | [
[
5.77504559903571,
0,
-0.8078756741598747
],
[
-3.101723081523841,
6.308822978991282,
-2.042285979254974
],
[
0,
0,
7.33337714
]
] | [
23,
23,
83,
83,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.021757 | 2.9306 | 0.001762 | 2 | 2 | [
"Bi",
"O",
"Pb",
"V"
] |
mp-454 | mp-454 | NaGa4 | # generated using pymatgen
data_NaGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41375791
_cell_length_b 6.41375791
_cell_length_c 6.41375791
_cell_angle_alpha 141.04653520
_cell_angle_beta 141.04653520
_cell_angle_gamma 56.26767778
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGa4
_chemical_formula_sum 'Na1 Ga4'
_cell_volume 103.46309516
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.25000000 0.75000000 0.50000000 1
Ga Ga2 1 0.61055000 0.61055000 0.00000000 1
Ga Ga3 1 0.75000000 0.25000000 0.50000000 1
Ga Ga4 1 0.38945000 0.38945000 0.00000000 1
| # generated using pymatgen
data_NaGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27700200
_cell_length_b 4.27700200
_cell_length_c 11.31192600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGa4
_chemical_formula_sum 'Na2 Ga8'
_cell_volume 206.92619046
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.88945000 1.0
Ga Ga4 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.61055000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga7 1 0.00000000 0.00000000 0.38945000 1.0
Ga Ga8 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga9 1 0.50000000 0.50000000 0.11055000 1.0
| [
[
0,
0,
0
],
[
0.6298089964403488,
3.000445535503367,
1.780823717608493
],
[
2.1539703287278473,
2.442562695602109,
-0.3232741764512294
],
[
2.898108993450484,
1.000148511834456,
1.7808237176519583
],
[
1.3739476611629848,
1.5580313517357154,
... | [
[
4.032258991955551,
0,
-1.4260552373263085
],
[
-0.5043410020647187,
4.000594047337823,
-1.4260552374132396
],
[
0,
0,
6.413757909999999
]
] | [
11,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.143476 | 0 | 0 | 139 | 139 | [
"Na",
"Ga"
] |
mp-1208986 | mp-1208986 | Sc2GeB2Ir5 | # generated using pymatgen
data_Sc2GeB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28116900
_cell_length_b 9.28116900
_cell_length_c 3.17039600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2GeB2Ir5
_chemical_formula_sum 'Sc4 Ge2 B4 Ir10'
_cell_volume 273.09822216
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67491100 0.17491100 0.00000000 1
Sc Sc1 1 0.32508900 0.82508900 0.00000000 1
Sc Sc2 1 0.17491100 0.32508900 0.00000000 1
Sc Sc3 1 0.82508900 0.67491100 0.00000000 1
Ge Ge4 1 0.00000000 0.00000000 0.00000000 1
Ge Ge5 1 0.50000000 0.50000000 0.00000000 1
B B6 1 0.12464600 0.62464600 0.00000000 1
B B7 1 0.87535400 0.37535400 0.00000000 1
B B8 1 0.62464600 0.87535400 0.00000000 1
B B9 1 0.37535400 0.12464600 0.00000000 1
Ir Ir10 1 0.21534300 0.07189800 0.50000000 1
Ir Ir11 1 0.78465700 0.92810200 0.50000000 1
Ir Ir12 1 0.07189800 0.78465700 0.50000000 1
Ir Ir13 1 0.71534300 0.42810200 0.50000000 1
Ir Ir14 1 0.92810200 0.21534300 0.50000000 1
Ir Ir15 1 0.28465700 0.57189800 0.50000000 1
Ir Ir16 1 0.57189800 0.71534300 0.50000000 1
Ir Ir17 1 0.42810200 0.28465700 0.50000000 1
Ir Ir18 1 0.50000000 0.00000000 0.50000000 1
Ir Ir19 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sc2GeB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28116900
_cell_length_b 9.28116900
_cell_length_c 3.17039600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2GeB2Ir5
_chemical_formula_sum 'Sc4 Ge2 B4 Ir10'
_cell_volume 273.09822216
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17491100 0.67491100 0.00000000 1.0
Sc Sc1 1 0.82508900 0.32508900 0.00000000 1.0
Sc Sc2 1 0.32508900 0.17491100 0.00000000 1.0
Sc Sc3 1 0.67491100 0.82508900 0.00000000 1.0
Ge Ge4 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge5 1 0.50000000 0.50000000 0.00000000 1.0
B B6 1 0.62464600 0.12464600 0.00000000 1.0
B B7 1 0.37535400 0.87535400 0.00000000 1.0
B B8 1 0.87535400 0.62464600 0.00000000 1.0
B B9 1 0.12464600 0.37535400 0.00000000 1.0
Ir Ir10 1 0.07189800 0.21534300 0.50000000 1.0
Ir Ir11 1 0.92810200 0.78465700 0.50000000 1.0
Ir Ir12 1 0.78465700 0.07189800 0.50000000 1.0
Ir Ir13 1 0.42810200 0.71534300 0.50000000 1.0
Ir Ir14 1 0.21534300 0.92810200 0.50000000 1.0
Ir Ir15 1 0.57189800 0.28465700 0.50000000 1.0
Ir Ir16 1 0.71534300 0.57189800 0.50000000 1.0
Ir Ir17 1 0.28465700 0.42810200 0.50000000 1.0
Ir Ir18 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir19 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
-3.835571150167114e-16,
6.263963050959,
1.6233785509590006
],
[
-1.8475058039307057e-16,
3.017205949041,
7.657790449041
],
[
-9.940326731182039e-17,
1.6233785509590002,
3.017205949041
],
[
-4.689044280979616e-16,
7.657790449041,
6.263963050959001
],
... | [
[
3.170396,
0,
1.9413076567147862e-16
],
[
-5.683076954097821e-16,
9.281169,
5.683076954097821e-16
],
[
0,
0,
9.281169
]
] | [
21,
21,
21,
21,
32,
32,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.791644 | 0 | 0 | 127 | 127 | [
"B",
"Ge",
"Ir",
"Sc"
] |
mp-7041 | mp-7041 | CaHgO2 | # generated using pymatgen
data_CaHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63669893
_cell_length_b 6.63669893
_cell_length_c 6.63669917
_cell_angle_alpha 31.84135501
_cell_angle_beta 31.84135501
_cell_angle_gamma 31.84135102
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHgO2
_chemical_formula_sum 'Ca1 Hg1 O2'
_cell_volume 72.27052925
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.89394900 0.89394900 0.89394900 1
O O3 1 0.10605100 0.10605100 0.10605100 1
| # generated using pymatgen
data_CaHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64097626
_cell_length_b 3.64097626
_cell_length_c 18.88496327
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHgO2
_chemical_formula_sum 'Ca3 Hg3 O6'
_cell_volume 216.81157768
_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 0.66666667 0.33333333 0.83333333 1.0
Ca Ca1 1 0.33333333 0.66666667 0.16666667 1.0
Ca Ca2 1 1.00000000 1.00000000 0.50000000 1.0
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg4 1 0.66666667 0.33333333 0.33333333 1.0
Hg Hg5 1 0.33333333 0.66666667 0.66666667 1.0
O O6 1 0.00000000 0.00000000 0.89394900 1.0
O O7 1 0.33333333 0.66666667 0.77271767 1.0
O O8 1 0.66666667 0.33333333 0.22728233 1.0
O O9 1 0.00000000 0.00000000 0.10605100 1.0
O O10 1 0.33333333 0.66666667 0.56061567 1.0
O O11 1 0.66666667 0.33333333 0.43938433 1.0
| [
[
2.554765897640841,
1.5550617688978068,
4.317092544589349
],
[
0,
0,
0
],
[
4.567660838860265,
2.780291826488851,
3.8971362909968894
],
[
0.5418709564214177,
0.32983171130676264,
4.73704879818181
]
] | [
[
3.501317245974026,
0,
0.9987429595893511
],
[
1.6082145493076565,
3.110123537795614,
0.998742959589351
],
[
0,
0,
6.63669917
]
] | [
20,
80,
8,
8
] | [
1,
1,
1
] | -2.094482 | 2.1636 | 0 | 166 | 166 | [
"Ca",
"Hg",
"O"
] |
mp-27768 | mp-27768 | Co(BW)3 | # generated using pymatgen
data_Co(BW)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52957142
_cell_length_b 4.52957142
_cell_length_c 10.80454400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.80096954
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(BW)3
_chemical_formula_sum 'Co2 B6 W6'
_cell_volume 146.01349102
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 0.79079300 0.20920700 0.25000000 1
B B3 1 0.20920700 0.79079300 0.75000000 1
B B4 1 0.08611500 0.91388500 0.60273300 1
B B5 1 0.91388500 0.08611500 0.39726700 1
B B6 1 0.91388500 0.08611500 0.10273300 1
B B7 1 0.08611500 0.91388500 0.89726700 1
W W8 1 0.49771500 0.50228500 0.25000000 1
W W9 1 0.50228500 0.49771500 0.75000000 1
W W10 1 0.78858200 0.21141800 0.60691900 1
W W11 1 0.21141800 0.78858200 0.39308100 1
W W12 1 0.21141800 0.78858200 0.10691900 1
W W13 1 0.78858200 0.21141800 0.89308100 1
| # generated using pymatgen
data_Co(BW)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18731200
_cell_length_b 8.47992401
_cell_length_c 10.80454400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(BW)3
_chemical_formula_sum 'Co4 B12 W12'
_cell_volume 292.02698260
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.00000000 0.50000000 1.0
Co Co1 1 0.50000000 0.00000000 0.00000000 1.0
Co Co2 1 0.00000000 0.50000000 0.50000000 1.0
Co Co3 1 0.00000000 0.50000000 0.00000000 1.0
B B4 1 0.00000000 0.20920700 0.75000000 1.0
B B5 1 0.50000000 0.29079300 0.25000000 1.0
B B6 1 0.50000000 0.41388500 0.10273300 1.0
B B7 1 0.00000000 0.08611500 0.89726700 1.0
B B8 1 0.00000000 0.08611500 0.60273300 1.0
B B9 1 0.50000000 0.41388500 0.39726700 1.0
B B10 1 0.50000000 0.70920700 0.75000000 1.0
B B11 1 0.00000000 0.79079300 0.25000000 1.0
B B12 1 0.00000000 0.91388500 0.10273300 1.0
B B13 1 0.50000000 0.58611500 0.89726700 1.0
B B14 1 0.50000000 0.58611500 0.60273300 1.0
B B15 1 0.00000000 0.91388500 0.39726700 1.0
W W16 1 0.50000000 0.00228500 0.75000000 1.0
W W17 1 0.00000000 0.49771500 0.25000000 1.0
W W18 1 0.00000000 0.21141800 0.10691900 1.0
W W19 1 0.50000000 0.28858200 0.89308100 1.0
W W20 1 0.50000000 0.28858200 0.60691900 1.0
W W21 1 0.00000000 0.21141800 0.39308100 1.0
W W22 1 0.00000000 0.50228500 0.75000000 1.0
W W23 1 0.50000000 0.99771500 0.25000000 1.0
W W24 1 0.50000000 0.71141800 0.10691900 1.0
W W25 1 0.00000000 0.78858200 0.89308100 1.0
W W26 1 0.00000000 0.78858200 0.60691900 1.0
W W27 1 0.50000000 0.71141800 0.39308100 1.0
| [
[
1.593656001427855,
7.093700216129664e-17,
4.514460032779828e-16
],
[
1.593656001427855,
7.093700216129664e-17,
5.402272000000001
],
[
3.4253421105183636e-16,
1.7740594620714303,
8.103408
],
[
1.5936560014278551,
2.4659025422387266,
2.701136000000001
],... | [
[
3.18731200285571,
0,
9.028920065559656e-16
],
[
-1.593656001427854,
4.239962004310157,
2.773562570506166e-16
],
[
0,
0,
10.804544
]
] | [
27,
27,
5,
5,
5,
5,
5,
5,
74,
74,
74,
74,
74,
74
] | [
1,
1,
1
] | -0.4433 | 0 | 0 | 63 | 63 | [
"Co",
"B",
"W"
] |
mp-1208842 | mp-1208842 | SmTeAs | # generated using pymatgen
data_SmTeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11909900
_cell_length_b 7.66655000
_cell_length_c 10.15277800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTeAs
_chemical_formula_sum 'Sm4 Te4 As4'
_cell_volume 320.61740339
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.25000000 0.72822100 0.84190200 1
Sm Sm1 1 0.75000000 0.27177900 0.15809800 1
Sm Sm2 1 0.75000000 0.77177900 0.34190200 1
Sm Sm3 1 0.25000000 0.22822100 0.65809800 1
Te Te4 1 0.25000000 0.58864400 0.14853900 1
Te Te5 1 0.75000000 0.41135600 0.85146100 1
Te Te6 1 0.75000000 0.91135600 0.64853900 1
Te Te7 1 0.25000000 0.08864400 0.35146100 1
As As8 1 0.25000000 0.59460800 0.53911700 1
As As9 1 0.75000000 0.40539200 0.46088300 1
As As10 1 0.75000000 0.90539200 0.03911700 1
As As11 1 0.25000000 0.09460800 0.96088300 1
| # generated using pymatgen
data_SmTeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11909900
_cell_length_b 7.66655000
_cell_length_c 10.15277800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTeAs
_chemical_formula_sum 'Sm4 Te4 As4'
_cell_volume 320.61740339
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.25000000 0.22822100 0.34190200 1.0
Sm Sm1 1 0.75000000 0.77177900 0.65809800 1.0
Sm Sm2 1 0.75000000 0.27177900 0.84190200 1.0
Sm Sm3 1 0.25000000 0.72822100 0.15809800 1.0
Te Te4 1 0.25000000 0.08864400 0.64853900 1.0
Te Te5 1 0.75000000 0.91135600 0.35146100 1.0
Te Te6 1 0.75000000 0.41135600 0.14853900 1.0
Te Te7 1 0.25000000 0.58864400 0.85146100 1.0
As As8 1 0.25000000 0.09460800 0.03911700 1.0
As As9 1 0.75000000 0.90539200 0.96088300 1.0
As As10 1 0.75000000 0.40539200 0.53911700 1.0
As As11 1 0.25000000 0.59460800 0.46088300 1.0
| [
[
1.0297747499999996,
5.58294270755,
8.547644103756001
],
[
3.08932425,
2.08360729245,
1.605133896244
],
[
3.0893242499999998,
5.9168822924499995,
3.4712551037560004
],
[
1.02977475,
1.74966770755,
6.681522896243999
],
[
1.0297747499999998,
4.5... | [
[
4.119099,
0,
2.522220702860532e-16
],
[
-4.69440795900157e-16,
7.66655,
4.69440795900157e-16
],
[
0,
0,
10.152778
]
] | [
62,
62,
62,
62,
52,
52,
52,
52,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.354399 | 0.3888 | 0 | 62 | 62 | [
"As",
"Sm",
"Te"
] |
mp-1080085 | mp-1080085 | PrInCu | # generated using pymatgen
data_PrInCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54350701
_cell_length_b 7.54350701
_cell_length_c 4.23541700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000889
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrInCu
_chemical_formula_sum 'Pr3 In3 Cu3'
_cell_volume 208.72446914
_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
Pr Pr0 1 0.41501300 0.41501300 0.50000000 1
Pr Pr1 1 0.58498700 0.00000000 0.50000000 1
Pr Pr2 1 0.00000000 0.58498700 0.50000000 1
In In3 1 0.75454400 0.75454400 0.00000000 1
In In4 1 0.24545600 0.00000000 0.00000000 1
In In5 1 0.00000000 0.24545600 0.00000000 1
Cu Cu6 1 0.66666700 0.33333300 0.00000000 1
Cu Cu7 1 0.33333300 0.66666700 0.00000000 1
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_PrInCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54350701
_cell_length_b 7.54350701
_cell_length_c 4.23541700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrInCu
_chemical_formula_sum 'Pr3 In3 Cu3'
_cell_volume 208.72448764
_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
Pr Pr0 1 0.41501300 0.41501300 0.50000000 1.0
Pr Pr1 1 0.58498700 0.00000000 0.50000000 1.0
Pr Pr2 1 0.00000000 0.58498700 0.50000000 1.0
In In3 1 0.75454400 0.75454400 0.00000000 1.0
In In4 1 0.24545600 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.24545600 0.00000000 1.0
Cu Cu6 1 0.66666667 0.33333333 0.00000000 1.0
Cu Cu7 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.1177085000000013,
3.821642922365434,
-2.2064261746641685
],
[
2.1177085000000004,
2.7112251966960734,
1.5653271580436643
],
[
2.117708500000002,
6.532868119061507,
0.6411010438972351
],
[
6.139231186423937e-16,
1.6035316770323609,
-0.9257992795196607
... | [
[
4.235417,
0,
2.5934449360521426e-16
],
[
2.5011534394856664e-15,
6.532868119061508,
-3.7717524913616356
],
[
0,
0,
7.54350701
]
] | [
59,
59,
59,
49,
49,
49,
29,
29,
29
] | [
1,
1,
1
] | -0.37427 | 0 | 0 | 189 | 189 | [
"Cu",
"In",
"Pr"
] |
mp-21276 | mp-21276 | PbS | # generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24719870
_cell_length_b 4.24719870
_cell_length_c 4.24719870
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS
_chemical_formula_sum 'Pb1 S1'
_cell_volume 54.17422905
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 0.00000000 0.00000000 1
S S1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00644600
_cell_length_b 6.00644600
_cell_length_c 6.00644600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS
_chemical_formula_sum 'Pb4 S4'
_cell_volume 216.69691658
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb1 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb2 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.00000000 0.50000000 0.00000000 1.0
S S5 1 0.00000000 0.00000000 0.50000000 1.0
S S6 1 0.50000000 0.50000000 0.50000000 1.0
S S7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.452121312746829,
1.7339116085353423,
4.247198700000001
]
] | [
[
3.678181969120243,
0,
2.1235993500000006
],
[
1.2260606563734138,
3.4678232170706833,
2.1235993500000006
],
[
0,
0,
4.2471987
]
] | [
82,
16
] | [
1,
1,
1
] | -0.784524 | 0.9926 | 0 | 225 | 225 | [
"Pb",
"S"
] |
mp-11536 | mp-11536 | NpRh3 | # generated using pymatgen
data_NpRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00884100
_cell_length_b 4.00884100
_cell_length_c 4.00884100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpRh3
_chemical_formula_sum 'Np1 Rh3'
_cell_volume 64.42530665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.50000000 0.00000000 0.50000000 1
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_NpRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00884100
_cell_length_b 4.00884100
_cell_length_c 4.00884100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpRh3
_chemical_formula_sum 'Np1 Rh3'
_cell_volume 64.42530665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh1 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.0044205,
0,
2.0044205
],
[
-1.2273535747351688e-16,
2.0044205,
2.0044205
],
[
2.0044205,
2.0044205,
2.4547071494703375e-16
]
] | [
[
4.008841,
0,
2.4547071494703375e-16
],
[
-2.4547071494703375e-16,
4.008841,
2.4547071494703375e-16
],
[
0,
0,
4.008841
]
] | [
93,
45,
45,
45
] | [
1,
1,
1
] | -0.339852 | 0 | 0 | 221 | 221 | [
"Np",
"Rh"
] |
mp-1029354 | mp-1029354 | MnZn2N3 | # generated using pymatgen
data_MnZn2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53391940
_cell_length_b 5.53391940
_cell_length_c 5.24222000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.85087856
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn2N3
_chemical_formula_sum 'Mn2 Zn4 N6'
_cell_volume 139.23940725
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83552200 0.83552200 0.96122100 1
Mn Mn1 1 0.16447800 0.16447800 0.46122100 1
Zn Zn2 1 0.83182300 0.50233400 0.47327200 1
Zn Zn3 1 0.50233400 0.83182300 0.47327200 1
Zn Zn4 1 0.16817700 0.49766600 0.97327200 1
Zn Zn5 1 0.49766600 0.16817700 0.97327200 1
N N6 1 0.83480700 0.53094500 0.86130000 1
N N7 1 0.53094500 0.83480700 0.86130000 1
N N8 1 0.16519300 0.46905500 0.36130000 1
N N9 1 0.46905500 0.16519300 0.36130000 1
N N10 1 0.86166200 0.86166200 0.31401400 1
N N11 1 0.13833800 0.13833800 0.81401400 1
| # generated using pymatgen
data_MnZn2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54638800
_cell_length_b 9.57782000
_cell_length_c 5.24222000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn2N3
_chemical_formula_sum 'Mn4 Zn8 N12'
_cell_volume 278.47881429
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83552200 0.00000000 0.96122100 1.0
Mn Mn1 1 0.16447800 0.00000000 0.46122100 1.0
Mn Mn2 1 0.33552200 0.50000000 0.96122100 1.0
Mn Mn3 1 0.66447800 0.50000000 0.46122100 1.0
Zn Zn4 1 0.66707850 0.16474450 0.47327200 1.0
Zn Zn5 1 0.66707850 0.83525550 0.47327200 1.0
Zn Zn6 1 0.33292150 0.83525550 0.97327200 1.0
Zn Zn7 1 0.33292150 0.16474450 0.97327200 1.0
Zn Zn8 1 0.16707850 0.66474450 0.47327200 1.0
Zn Zn9 1 0.16707850 0.33525550 0.47327200 1.0
Zn Zn10 1 0.83292150 0.33525550 0.97327200 1.0
Zn Zn11 1 0.83292150 0.66474450 0.97327200 1.0
N N12 1 0.68287600 0.15193100 0.86130000 1.0
N N13 1 0.68287600 0.84806900 0.86130000 1.0
N N14 1 0.31712400 0.84806900 0.36130000 1.0
N N15 1 0.31712400 0.15193100 0.36130000 1.0
N N16 1 0.86166200 0.00000000 0.31401400 1.0
N N17 1 0.13833800 0.00000000 0.81401400 1.0
N N18 1 0.18287600 0.65193100 0.86130000 1.0
N N19 1 0.18287600 0.34806900 0.86130000 1.0
N N20 1 0.81712400 0.34806900 0.36130000 1.0
N N21 1 0.81712400 0.65193100 0.36130000 1.0
N N22 1 0.36166200 0.50000000 0.31401400 1.0
N N23 1 0.63833800 0.50000000 0.81401400 1.0
| [
[
0.20328804937999978,
4.010254942194699,
2.3222852265206453
],
[
2.82439804938,
0.7894450563627285,
0.4571571179306626
],
[
2.7612240561599997,
2.4110524990753466,
3.2195739598442037
],
[
2.761224056159999,
3.9925008519000347,
0.4886385001019202
],
[
... | [
[
5.24222,
0,
3.209933971713119e-16
],
[
-2.9389686200504547e-16,
4.799699998557427,
-2.7544770555486924
],
[
0,
0,
5.5339194
]
] | [
25,
25,
30,
30,
30,
30,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.205524 | 0 | 0 | 36 | 36 | [
"Mn",
"N",
"Zn"
] |
mp-1187979 | mp-1187979 | Yb5Mg | # generated using pymatgen
data_Yb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22514476
_cell_length_b 7.22514476
_cell_length_c 8.72579766
_cell_angle_alpha 75.39800091
_cell_angle_beta 75.39800091
_cell_angle_gamma 30.77806527
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5Mg
_chemical_formula_sum 'Yb5 Mg1'
_cell_volume 224.98164111
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00371100 0.00371100 0.02105600 1
Yb Yb1 1 0.27958900 0.27958900 0.94762100 1
Yb Yb2 1 0.66224400 0.66224400 0.67016400 1
Yb Yb3 1 0.95269700 0.95269700 0.58619400 1
Yb Yb4 1 0.32080500 0.32080500 0.33567900 1
Mg Mg5 1 0.61428400 0.61428400 0.27261700 1
| # generated using pymatgen
data_Yb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.93219200
_cell_length_b 3.83469600
_cell_length_c 8.72579766
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.15778551
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5Mg
_chemical_formula_sum 'Yb10 Mg2'
_cell_volume 449.96328193
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50371100 0.50000000 0.97894400 1.0
Yb Yb1 1 0.77958900 0.50000000 0.05237900 1.0
Yb Yb2 1 0.66224400 0.00000000 0.32983600 1.0
Yb Yb3 1 0.95269700 0.00000000 0.41380600 1.0
Yb Yb4 1 0.82080500 0.50000000 0.66432100 1.0
Yb Yb5 1 0.00371100 0.00000000 0.97894400 1.0
Yb Yb6 1 0.27958900 0.00000000 0.05237900 1.0
Yb Yb7 1 0.16224400 0.50000000 0.32983600 1.0
Yb Yb8 1 0.45269700 0.50000000 0.41380600 1.0
Yb Yb9 1 0.32080500 0.00000000 0.66432100 1.0
Mg Mg10 1 0.61428400 0.00000000 0.72738300 1.0
Mg Mg11 1 0.11428400 0.50000000 0.72738300 1.0
| [
[
1.917347999263206,
6.673837790929937,
-1.6242321203201067
],
[
1.9173479992632063,
2.9639731312534803,
7.4657999636830885
],
[
-3.401887929283954e-16,
4.541968000325076,
4.617282816910609
],
[
-5.886968610265061e-17,
0.6361062788503432,
4.942687149804390... | [
[
3.834695998526413,
0,
2.3480740901492674e-16
],
[
-1.9173479992632072,
6.723741399597752,
-1.8214815519274727
],
[
0,
0,
8.72579766
]
] | [
70,
70,
70,
70,
70,
12
] | [
1,
1,
1
] | 0.018029 | 0 | 0.039152 | 8 | 8 | [
"Mg",
"Yb"
] |
mp-1227998 | mp-1227998 | AlSiCN | # generated using pymatgen
data_AlSiCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10951750
_cell_length_b 3.10951750
_cell_length_c 5.05580400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998928
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSiCN
_chemical_formula_sum 'Al1 Si1 C1 N1'
_cell_volume 42.33571680
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.33333300 0.66666700 0.50716100 1
Si Si1 1 0.66666700 0.33333300 0.99731000 1
C C2 1 0.33333300 0.66666700 0.10860500 1
N N3 1 0.66666700 0.33333300 0.63692400 1
| # generated using pymatgen
data_AlSiCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10951750
_cell_length_b 3.10951750
_cell_length_c 5.05580400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSiCN
_chemical_formula_sum 'Al1 Si1 C1 N1'
_cell_volume 42.33571233
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.33333333 0.66666667 0.50716100 1.0
Si Si1 1 0.66666667 0.33333333 0.99731000 1.0
C C2 1 0.33333333 0.66666667 0.10860500 1.0
N N3 1 0.66666667 0.33333333 0.63692400 1.0
| [
[
1.5547590019218183,
0.8976403343550441,
2.491697387556001
],
[
1.0696932214657593e-16,
1.7952806687100884,
0.01360011276000027
],
[
1.5547590019218183,
0.8976403343550441,
4.506718406580001
],
[
1.0696932214657593e-16,
1.7952806687100884,
1.8356410931040... | [
[
3.1095180038436365,
0,
8.808547601856411e-16
],
[
-1.5547590019218183,
2.6929210030651323,
1.9040303266338396e-16
],
[
0,
0,
5.055804
]
] | [
13,
14,
6,
7
] | [
1,
1,
1
] | -0.857676 | 3.432 | 0.036883 | 156 | 156 | [
"Al",
"C",
"N",
"Si"
] |
mp-1216381 | mp-1216381 | VCu3(TeSe)2 | # generated using pymatgen
data_VCu3(TeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77122732
_cell_length_b 5.77122732
_cell_length_c 5.75972200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.49324643
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCu3(TeSe)2
_chemical_formula_sum 'V1 Cu3 Te2 Se2'
_cell_volume 191.77428611
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00529600 1
Cu Cu1 1 0.50000000 0.00000000 0.01209300 1
Cu Cu2 1 0.00000000 0.50000000 0.01209300 1
Cu Cu3 1 0.00000000 0.00000000 0.49310700 1
Te Te4 1 0.73918900 0.73918900 0.74701400 1
Te Te5 1 0.26081100 0.26081100 0.74701400 1
Se Se6 1 0.23440300 0.76559700 0.24169200 1
Se Se7 1 0.76559700 0.23440300 0.24169200 1
| # generated using pymatgen
data_VCu3(TeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05470199
_cell_length_b 8.26740799
_cell_length_c 5.75972200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCu3(TeSe)2
_chemical_formula_sum 'V2 Cu6 Te4 Se4'
_cell_volume 383.54857155
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.99470400 1.0
V V1 1 0.50000000 0.50000000 0.99470400 1.0
Cu Cu2 1 0.25000000 0.25000000 0.98790700 1.0
Cu Cu3 1 0.25000000 0.75000000 0.98790700 1.0
Cu Cu4 1 0.00000000 0.00000000 0.50689300 1.0
Cu Cu5 1 0.75000000 0.75000000 0.98790700 1.0
Cu Cu6 1 0.75000000 0.25000000 0.98790700 1.0
Cu Cu7 1 0.50000000 0.50000000 0.50689300 1.0
Te Te8 1 0.73918900 0.00000000 0.25298600 1.0
Te Te9 1 0.26081100 0.00000000 0.25298600 1.0
Te Te10 1 0.23918900 0.50000000 0.25298600 1.0
Te Te11 1 0.76081100 0.50000000 0.25298600 1.0
Se Se12 1 0.50000000 0.73440300 0.75830800 1.0
Se Se13 1 0.50000000 0.26559700 0.75830800 1.0
Se Se14 1 0.00000000 0.23440300 0.75830800 1.0
Se Se15 1 0.00000000 0.76559700 0.75830800 1.0
| [
[
5.729218512288,
0,
3.50813455634463e-16
],
[
5.690069681854,
0,
2.8856136600000006
],
[
5.690069681854,
2.884633715877113,
-0.07519654249761297
],
[
2.919562763746,
0,
1.7877165967656697e-16
],
[
1.4571290298920008,
4.264579023610975,
4.1... | [
[
5.759722,
0,
3.5268125556392956e-16
],
[
-3.532657446861442e-16,
5.769267431754226,
-0.15039308499522663
],
[
0,
0,
5.77122732
]
] | [
23,
29,
29,
29,
52,
52,
34,
34
] | [
1,
1,
1
] | -0.586065 | 0.744 | 0.002294 | 35 | 35 | [
"Cu",
"Se",
"Te",
"V"
] |
mp-1222577 | mp-1222577 | LiAlNi3O5 | # generated using pymatgen
data_LiAlNi3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74177180
_cell_length_b 7.74177180
_cell_length_c 5.15493436
_cell_angle_alpha 83.45678993
_cell_angle_beta 83.45678993
_cell_angle_gamma 141.69980233
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAlNi3O5
_chemical_formula_sum 'Li2 Al2 Ni6 O10'
_cell_volume 179.56417118
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20028400 0.79971600 0.50000000 1
Li Li1 1 0.79971600 0.20028400 0.50000000 1
Al Al2 1 0.70149700 0.29850300 0.00000000 1
Al Al3 1 0.29850300 0.70149700 0.00000000 1
Ni Ni4 1 0.89820500 0.10179500 0.00000000 1
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.10179500 0.89820500 0.00000000 1
Ni Ni7 1 0.60552600 0.39447400 0.50000000 1
Ni Ni8 1 0.39447400 0.60552600 0.50000000 1
Ni Ni9 1 0.00000000 0.00000000 0.50000000 1
O O10 1 0.75333300 0.75333300 0.25687600 1
O O11 1 0.37218600 0.16117500 0.23759600 1
O O12 1 0.94501100 0.53479100 0.21744800 1
O O13 1 0.53479100 0.94501100 0.21744800 1
O O14 1 0.16117500 0.37218600 0.23759600 1
O O15 1 0.46520900 0.05498900 0.78255200 1
O O16 1 0.05498900 0.46520900 0.78255200 1
O O17 1 0.62781400 0.83882500 0.76240400 1
O O18 1 0.24666700 0.24666700 0.74312400 1
O O19 1 0.83882500 0.62781400 0.76240400 1
| # generated using pymatgen
data_LiAlNi3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07928400
_cell_length_b 14.62672200
_cell_length_c 5.15493436
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.32650649
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAlNi3O5
_chemical_formula_sum 'Li4 Al4 Ni12 O20'
_cell_volume 359.12834262
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29971600 0.50000000 1.0
Li Li1 1 0.00000000 0.20028400 0.50000000 1.0
Li Li2 1 0.00000000 0.79971600 0.50000000 1.0
Li Li3 1 0.50000000 0.70028400 0.50000000 1.0
Al Al4 1 0.00000000 0.29850300 0.00000000 1.0
Al Al5 1 0.50000000 0.20149700 0.00000000 1.0
Al Al6 1 0.50000000 0.79850300 0.00000000 1.0
Al Al7 1 0.00000000 0.70149700 0.00000000 1.0
Ni Ni8 1 0.00000000 0.10179500 0.00000000 1.0
Ni Ni9 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni10 1 0.50000000 0.39820500 0.00000000 1.0
Ni Ni11 1 0.00000000 0.39447400 0.50000000 1.0
Ni Ni12 1 0.50000000 0.10552600 0.50000000 1.0
Ni Ni13 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni14 1 0.50000000 0.60179500 0.00000000 1.0
Ni Ni15 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni16 1 0.00000000 0.89820500 0.00000000 1.0
Ni Ni17 1 0.50000000 0.89447400 0.50000000 1.0
Ni Ni18 1 0.00000000 0.60552600 0.50000000 1.0
Ni Ni19 1 0.50000000 0.50000000 0.50000000 1.0
O O20 1 0.24666700 0.00000000 0.25687600 1.0
O O21 1 0.23331950 0.39449450 0.23759600 1.0
O O22 1 0.76009900 0.29489000 0.21744800 1.0
O O23 1 0.26009900 0.20511000 0.21744800 1.0
O O24 1 0.73331950 0.10550550 0.23759600 1.0
O O25 1 0.23990100 0.29489000 0.78255200 1.0
O O26 1 0.73990100 0.20511000 0.78255200 1.0
O O27 1 0.26668050 0.10550550 0.76240400 1.0
O O28 1 0.75333300 0.00000000 0.74312400 1.0
O O29 1 0.76668050 0.39449450 0.76240400 1.0
O O30 1 0.74666700 0.50000000 0.25687600 1.0
O O31 1 0.73331950 0.89449450 0.23759600 1.0
O O32 1 0.26009900 0.79489000 0.21744800 1.0
O O33 1 0.76009900 0.70511000 0.21744800 1.0
O O34 1 0.23331950 0.60550550 0.23759600 1.0
O O35 1 0.73990100 0.79489000 0.78255200 1.0
O O36 1 0.23990100 0.70511000 0.78255200 1.0
O O37 1 0.76668050 0.60550550 0.76240400 1.0
O O38 1 0.25333300 0.50000000 0.74312400 1.0
O O39 1 0.26668050 0.89449450 0.76240400 1.0
| [
[
4.682992266523426,
2.416964001928427,
4.727324667979343
],
[
1.8067923744038354,
2.4169640019284273,
5.268093525732238
],
[
3.1238555685350367,
4.833928003856855,
4.204679488664942
],
[
5.057504922131178,
4.833928003856855,
6.3781563197102145
],
[
... | [
[
4.798208791188309,
0,
1.6662287790480068
],
[
1.6915758497389524,
4.833928003856855,
0.5874176146635747
],
[
0,
0,
7.7417717999999995
]
] | [
3,
3,
13,
13,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.923927 | 3.0743 | 0.040078 | 12 | 12 | [
"Al",
"Li",
"Ni",
"O"
] |
mp-1216017 | mp-1216017 | YAl7Cu5 | # generated using pymatgen
data_YAl7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66892530
_cell_length_b 6.66892530
_cell_length_c 6.66892530
_cell_angle_alpha 135.11590528
_cell_angle_beta 98.95655062
_cell_angle_gamma 97.80365758
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAl7Cu5
_chemical_formula_sum 'Y1 Al7 Cu5'
_cell_volume 193.43710877
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00050400 0.00000000 0.00050400 1
Al Al1 1 0.35023100 0.00000000 0.35023100 1
Al Al2 1 0.65565800 0.00000000 0.65565800 1
Al Al3 1 0.65867600 0.65133800 0.00733800 1
Al Al4 1 0.35599900 0.34866200 0.00733800 1
Al Al5 1 0.22344800 0.50000000 0.72344800 1
Al Al6 1 0.20487700 0.71170100 0.49317600 1
Al Al7 1 0.78147500 0.28829900 0.49317600 1
Cu Cu8 1 0.49566300 0.99618200 0.99650000 1
Cu Cu9 1 0.49566300 0.49916300 0.49948100 1
Cu Cu10 1 0.00031800 0.50083700 0.99650000 1
Cu Cu11 1 0.00031800 0.00381800 0.49948100 1
Cu Cu12 1 0.77717000 0.50000000 0.27717000 1
| # generated using pymatgen
data_YAl7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09170800
_cell_length_b 8.66608600
_cell_length_c 8.76765200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAl7Cu5
_chemical_formula_sum 'Y2 Al14 Cu10'
_cell_volume 386.87421789
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00050400 0.00000000 1.0
Y Y1 1 0.50000000 0.50050400 0.50000000 1.0
Al Al2 1 0.00000000 0.35023100 0.00000000 1.0
Al Al3 1 0.00000000 0.65565800 0.00000000 1.0
Al Al4 1 0.50000000 0.50733800 0.15133800 1.0
Al Al5 1 0.50000000 0.50733800 0.84866200 1.0
Al Al6 1 0.50000000 0.22344800 0.00000000 1.0
Al Al7 1 0.00000000 0.49317600 0.71170100 1.0
Al Al8 1 0.00000000 0.49317600 0.28829900 1.0
Al Al9 1 0.50000000 0.85023100 0.50000000 1.0
Al Al10 1 0.50000000 0.15565800 0.50000000 1.0
Al Al11 1 0.00000000 0.00733800 0.65133800 1.0
Al Al12 1 0.00000000 0.00733800 0.34866200 1.0
Al Al13 1 0.00000000 0.72344800 0.50000000 1.0
Al Al14 1 0.50000000 0.99317600 0.21170100 1.0
Al Al15 1 0.50000000 0.99317600 0.78829900 1.0
Cu Cu16 1 0.25149050 0.24799050 0.24767250 1.0
Cu Cu17 1 0.74850950 0.24799050 0.24767250 1.0
Cu Cu18 1 0.25149050 0.24799050 0.75232750 1.0
Cu Cu19 1 0.74850950 0.24799050 0.75232750 1.0
Cu Cu20 1 0.50000000 0.77717000 0.00000000 1.0
Cu Cu21 1 0.75149050 0.74799050 0.74767250 1.0
Cu Cu22 1 0.24850950 0.74799050 0.74767250 1.0
Cu Cu23 1 0.75149050 0.74799050 0.25232750 1.0
Cu Cu24 1 0.24850950 0.74799050 0.25232750 1.0
Cu Cu25 1 0.00000000 0.27717000 0.50000000 1.0
| [
[
4.707265370263229,
0.0031063754681982052,
8.60984068449962
],
[
5.520601202595182,
2.1586289416716777,
6.640643059472621
],
[
6.230911596878871,
4.041110965729958,
4.920884153185372
],
[
3.8931818802752813,
2.194185846584447,
3.9119231921131967
],
[
... | [
[
4.706093252412748,
0,
1.9437532434223699
],
[
2.3256306557170414,
6.163443389282153,
1.0382544472735558
],
[
0,
0,
6.668925299186614
]
] | [
39,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.344888 | 0 | 0 | 44 | 44 | [
"Al",
"Cu",
"Y"
] |
mp-28118 | mp-28118 | AlSbI6 | # generated using pymatgen
data_AlSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98407706
_cell_length_b 10.98407706
_cell_length_c 8.07858932
_cell_angle_alpha 70.02286629
_cell_angle_beta 70.02286629
_cell_angle_gamma 79.12585992
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSbI6
_chemical_formula_sum 'Al2 Sb2 I12'
_cell_volume 858.05576091
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.19646100 0.19646100 0.65137100 1
Al Al1 1 0.80353900 0.80353900 0.34862900 1
Sb Sb2 1 0.80959200 0.19040800 0.00000000 1
Sb Sb3 1 0.19040800 0.80959200 0.00000000 1
I I4 1 0.21464700 0.57706400 0.92541000 1
I I5 1 0.42293600 0.78535300 0.07459000 1
I I6 1 0.78535300 0.42293600 0.07459000 1
I I7 1 0.57706400 0.21464700 0.92541000 1
I I8 1 0.02468700 0.72236800 0.42193400 1
I I9 1 0.27763200 0.97531300 0.57806600 1
I I10 1 0.97531300 0.27763200 0.57806600 1
I I11 1 0.72236800 0.02468700 0.42193400 1
I I12 1 0.85801200 0.85801200 0.99526300 1
I I13 1 0.14198800 0.14198800 0.00473700 1
I I14 1 0.64002100 0.64002100 0.53314300 1
I I15 1 0.35997900 0.35997900 0.46685700 1
| # generated using pymatgen
data_AlSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.93581000
_cell_length_b 13.99207400
_cell_length_c 8.07858932
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.30582128
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSbI6
_chemical_formula_sum 'Al4 Sb4 I24'
_cell_volume 1716.11152196
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.69646100 0.50000000 0.34862900 1.0
Al Al1 1 0.30353900 0.50000000 0.65137100 1.0
Al Al2 1 0.19646100 0.00000000 0.34862900 1.0
Al Al3 1 0.80353900 0.00000000 0.65137100 1.0
Sb Sb4 1 0.00000000 0.19040800 0.00000000 1.0
Sb Sb5 1 0.00000000 0.80959200 0.00000000 1.0
Sb Sb6 1 0.50000000 0.69040800 0.00000000 1.0
Sb Sb7 1 0.50000000 0.30959200 0.00000000 1.0
I I8 1 0.89585550 0.68120850 0.07459000 1.0
I I9 1 0.10414450 0.68120850 0.92541000 1.0
I I10 1 0.10414450 0.31879150 0.92541000 1.0
I I11 1 0.89585550 0.31879150 0.07459000 1.0
I I12 1 0.87352750 0.84884050 0.57806600 1.0
I I13 1 0.12647250 0.84884050 0.42193400 1.0
I I14 1 0.12647250 0.15115950 0.42193400 1.0
I I15 1 0.87352750 0.15115950 0.57806600 1.0
I I16 1 0.35801200 0.50000000 0.00473700 1.0
I I17 1 0.64198800 0.50000000 0.99526300 1.0
I I18 1 0.14002100 0.50000000 0.46685700 1.0
I I19 1 0.85997900 0.50000000 0.53314300 1.0
I I20 1 0.39585550 0.18120850 0.07459000 1.0
I I21 1 0.60414450 0.18120850 0.92541000 1.0
I I22 1 0.60414450 0.81879150 0.92541000 1.0
I I23 1 0.39585550 0.81879150 0.07459000 1.0
I I24 1 0.37352750 0.34884050 0.57806600 1.0
I I25 1 0.62647250 0.34884050 0.42193400 1.0
I I26 1 0.62647250 0.65115950 0.42193400 1.0
I I27 1 0.37352750 0.65115950 0.57806600 1.0
I I28 1 0.85801200 0.00000000 0.00473700 1.0
I I29 1 0.14198800 0.00000000 0.99526300 1.0
I I30 1 0.64002100 0.00000000 0.46685700 1.0
I I31 1 0.35997900 0.00000000 0.53314300 1.0
| [
[
5.250141435712506,
8.267505789569194,
11.453423840143682
],
[
5.581992870962283,
2.02136107261073,
4.362834198638767
],
[
10.215280660606052,
8.329784300685969,
6.529079266809768
],
[
0.616853646068737,
1.9590825614939553,
9.287178771972679
],
[
... | [
[
7.59249287318073,
0,
2.760010393443818
],
[
3.239641433494058,
10.288866862179924,
2.072170585338628
],
[
0,
0,
10.98407706
]
] | [
13,
13,
51,
51,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.796752 | 2.3121 | 0.002582 | 12 | 12 | [
"Al",
"I",
"Sb"
] |
mp-582357 | mp-582357 | Eu(FeSi)2 | # generated using pymatgen
data_Eu(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68293033
_cell_length_b 5.68293033
_cell_length_c 5.68293033
_cell_angle_alpha 138.64996015
_cell_angle_beta 138.64996015
_cell_angle_gamma 59.90899852
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(FeSi)2
_chemical_formula_sum 'Eu1 Fe2 Si2'
_cell_volume 79.29042446
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.75000000 0.25000000 0.50000000 1
Fe Fe2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.35875600 0.35875600 0.00000000 1
Si Si4 1 0.64124400 0.64124400 0.00000000 1
| # generated using pymatgen
data_Eu(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01291000
_cell_length_b 4.01291000
_cell_length_c 9.84763399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(FeSi)2
_chemical_formula_sum 'Eu2 Fe4 Si4'
_cell_volume 158.58084853
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.25000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.00000000 0.00000000 0.64124400 1.0
Si Si7 1 0.50000000 0.50000000 0.85875600 1.0
Si Si8 1 0.50000000 0.50000000 0.14124400 1.0
Si Si9 1 0.00000000 0.00000000 0.35875600 1.0
| [
[
0,
0,
0
],
[
2.682186048817175,
0.929051289842184,
1.4246391867125379
],
[
0.537616599968715,
2.787153869526552,
1.4246391871896043
],
[
1.1551235190678308,
1.3332108981544903,
3.060981065777117
],
[
2.06467912971806,
2.382994261214246,
-... | [
[
3.7544707732414047,
0,
-1.4168259785259953
],
[
-0.5346681244555148,
3.7162051593687364,
-1.4168259775718621
],
[
0,
0,
5.68293033
]
] | [
63,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.473063 | 0 | 0 | 139 | 139 | [
"Eu",
"Fe",
"Si"
] |
mp-8959 | mp-8959 | CsK2PdF5 | # generated using pymatgen
data_CsK2PdF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49485200
_cell_length_b 7.49485200
_cell_length_c 6.36249500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsK2PdF5
_chemical_formula_sum 'Cs2 K4 Pd2 F10'
_cell_volume 357.39920050
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.00000000 1
Cs Cs1 1 0.00000000 0.00000000 0.00000000 1
K K2 1 0.82183700 0.32183700 0.50000000 1
K K3 1 0.32183700 0.17816300 0.50000000 1
K K4 1 0.17816300 0.67816300 0.50000000 1
K K5 1 0.67816300 0.82183700 0.50000000 1
Pd Pd6 1 0.50000000 0.00000000 0.00000000 1
Pd Pd7 1 0.00000000 0.50000000 0.00000000 1
F F8 1 0.36929000 0.86929000 0.77491000 1
F F9 1 0.63071000 0.13071000 0.77491000 1
F F10 1 0.13071000 0.36929000 0.77491000 1
F F11 1 0.86929000 0.63071000 0.77491000 1
F F12 1 0.36929000 0.86929000 0.22509000 1
F F13 1 0.86929000 0.63071000 0.22509000 1
F F14 1 0.13071000 0.36929000 0.22509000 1
F F15 1 0.63071000 0.13071000 0.22509000 1
F F16 1 0.00000000 0.00000000 0.50000000 1
F F17 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_CsK2PdF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49485200
_cell_length_b 7.49485200
_cell_length_c 6.36249500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsK2PdF5
_chemical_formula_sum 'Cs2 K4 Pd2 F10'
_cell_volume 357.39920050
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.00000000 1.0
K K2 1 0.32183700 0.82183700 0.50000000 1.0
K K3 1 0.17816300 0.32183700 0.50000000 1.0
K K4 1 0.67816300 0.17816300 0.50000000 1.0
K K5 1 0.82183700 0.67816300 0.50000000 1.0
Pd Pd6 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd7 1 0.50000000 0.00000000 0.00000000 1.0
F F8 1 0.86929000 0.36929000 0.77491000 1.0
F F9 1 0.13071000 0.63071000 0.77491000 1.0
F F10 1 0.36929000 0.13071000 0.77491000 1.0
F F11 1 0.63071000 0.86929000 0.77491000 1.0
F F12 1 0.86929000 0.36929000 0.22509000 1.0
F F13 1 0.63071000 0.86929000 0.22509000 1.0
F F14 1 0.36929000 0.13071000 0.22509000 1.0
F F15 1 0.13071000 0.63071000 0.22509000 1.0
F F16 1 0.00000000 0.00000000 0.50000000 1.0
F F17 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
6.362495,
3.747426,
3.7474260000000004
],
[
0,
0,
0
],
[
3.1812474999999996,
6.159546683124,
2.4121206831240003
],
[
3.1812475,
2.412120683124,
1.3353053168760003
],
[
3.1812475,
1.3353053168759998,
5.082731316876001
],
[
3.181247... | [
[
6.362495,
0,
3.8959045681705196e-16
],
[
-4.58927325594157e-16,
7.494852,
4.58927325594157e-16
],
[
0,
0,
7.494852
]
] | [
55,
55,
19,
19,
19,
19,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.531296 | 2.2047 | 0 | 127 | 127 | [
"Cs",
"F",
"K",
"Pd"
] |
mp-1114386 | mp-1114386 | Rb2AlInF6 | # generated using pymatgen
data_Rb2AlInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35806942
_cell_length_b 6.35806942
_cell_length_c 6.35806942
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AlInF6
_chemical_formula_sum 'Rb2 Al1 In1 F6'
_cell_volume 181.74429946
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.20514000 0.20514000 0.79486000 1
F F5 1 0.20514000 0.79486000 0.79486000 1
F F6 1 0.79486000 0.79486000 0.20514000 1
F F7 1 0.20514000 0.79486000 0.20514000 1
F F8 1 0.79486000 0.20514000 0.79486000 1
F F9 1 0.79486000 0.20514000 0.20514000 1
| # generated using pymatgen
data_Rb2AlInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99166800
_cell_length_b 8.99166800
_cell_length_c 8.99166800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AlInF6
_chemical_formula_sum 'Rb8 Al4 In4 F24'
_cell_volume 726.97719886
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
Al Al8 1 0.00000000 0.00000000 0.00000000 1.0
Al Al9 1 0.00000000 0.50000000 0.50000000 1.0
Al Al10 1 0.50000000 0.00000000 0.50000000 1.0
Al Al11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.70514000 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.79486000 0.00000000 1.0
F F18 1 0.79486000 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.70514000 1.0
F F20 1 0.00000000 0.50000000 0.29486000 1.0
F F21 1 0.00000000 0.20514000 0.00000000 1.0
F F22 1 0.70514000 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.29486000 0.50000000 1.0
F F24 1 0.79486000 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.20514000 1.0
F F26 1 0.00000000 0.00000000 0.79486000 1.0
F F27 1 0.00000000 0.70514000 0.50000000 1.0
F F28 1 0.20514000 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.79486000 0.50000000 1.0
F F30 1 0.29486000 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.20514000 1.0
F F32 1 0.50000000 0.50000000 0.79486000 1.0
F F33 1 0.50000000 0.20514000 0.50000000 1.0
F F34 1 0.20514000 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.29486000 0.00000000 1.0
F F36 1 0.29486000 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.70514000 1.0
F F38 1 0.50000000 0.00000000 0.29486000 1.0
F F39 1 0.50000000 0.70514000 0.00000000 1.0
| [
[
5.506249636744992,
3.8935064570483475,
9.537104130000001
],
[
1.835416545581664,
1.2978354856827832,
3.1790347099999994
],
[
0,
0,
0
],
[
3.6708330911633276,
2.595670971365565,
6.3580694200000005
],
[
1.5060694006424895,
1.0649518861318645,
... | [
[
5.506249636744991,
0,
3.179034710000001
],
[
1.835416545581664,
5.19134194273113,
3.1790347100000007
],
[
0,
0,
6.35806942
]
] | [
37,
37,
13,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.156867 | 4.2291 | 0.017427 | 225 | 225 | [
"Al",
"F",
"In",
"Rb"
] |
mp-8535 | mp-8535 | ErSi2Rh3 | # generated using pymatgen
data_ErSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61361661
_cell_length_b 6.61361661
_cell_length_c 6.61361661
_cell_angle_alpha 130.36450085
_cell_angle_beta 114.17227432
_cell_angle_gamma 86.72493462
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSi2Rh3
_chemical_formula_sum 'Er2 Si4 Rh6'
_cell_volume 191.86743475
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.04782500 0.29782500 1
Er Er1 1 0.25000000 0.95217500 0.70217500 1
Si Si2 1 0.57842100 0.38532500 0.80690400 1
Si Si3 1 0.92157900 0.72848300 0.80690400 1
Si Si4 1 0.42157900 0.61467500 0.19309600 1
Si Si5 1 0.07842100 0.27151700 0.19309600 1
Rh Rh6 1 0.21366800 0.50000000 0.71366800 1
Rh Rh7 1 0.78633200 0.50000000 0.28633200 1
Rh Rh8 1 0.50000000 0.50000000 0.50000000 1
Rh Rh9 1 0.00000000 0.50000000 0.00000000 1
Rh Rh10 1 0.71366800 0.00000000 0.71366800 1
Rh Rh11 1 0.28633200 0.00000000 0.28633200 1
| # generated using pymatgen
data_ErSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55191000
_cell_length_b 7.18738200
_cell_length_c 9.61652400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSi2Rh3
_chemical_formula_sum 'Er4 Si8 Rh12'
_cell_volume 383.73487000
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.29782500 0.00000000 0.25000000 1.0
Er Er1 1 0.70217500 0.00000000 0.75000000 1.0
Er Er2 1 0.79782500 0.50000000 0.75000000 1.0
Er Er3 1 0.20217500 0.50000000 0.25000000 1.0
Si Si4 1 0.80690400 0.00000000 0.07842100 1.0
Si Si5 1 0.80690400 0.00000000 0.42157900 1.0
Si Si6 1 0.19309600 0.00000000 0.92157900 1.0
Si Si7 1 0.19309600 0.00000000 0.57842100 1.0
Si Si8 1 0.30690400 0.50000000 0.57842100 1.0
Si Si9 1 0.30690400 0.50000000 0.92157900 1.0
Si Si10 1 0.69309600 0.50000000 0.42157900 1.0
Si Si11 1 0.69309600 0.50000000 0.07842100 1.0
Rh Rh12 1 0.00000000 0.71366800 0.00000000 1.0
Rh Rh13 1 0.00000000 0.28633200 0.00000000 1.0
Rh Rh14 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh16 1 0.50000000 0.21366800 0.00000000 1.0
Rh Rh17 1 0.50000000 0.78633200 0.00000000 1.0
Rh Rh18 1 0.50000000 0.21366800 0.50000000 1.0
Rh Rh19 1 0.50000000 0.78633200 0.50000000 1.0
Rh Rh20 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh21 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh22 1 0.00000000 0.71366800 0.50000000 1.0
Rh Rh23 1 0.00000000 0.28633200 0.50000000 1.0
| [
[
2.7301012738489785,
1.439271192075468,
3.384155822153213
],
[
4.115121221219694,
4.317813576226404,
8.267936547734204
],
[
4.649201644694103,
2.4270660395359345,
5.727745460379421
],
[
0.7194995234357294,
0.4514763446150008,
0.9982522078886534
],
[
... | [
[
5.039177198376706,
0,
2.3303214031475674
],
[
1.8060452966919671,
5.757084768301872,
2.708154356928589
],
[
0,
0,
6.613616609811261
]
] | [
68,
68,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -1.059358 | 0 | 0 | 74 | 74 | [
"Er",
"Si",
"Rh"
] |
mp-862920 | mp-862920 | PmIn3 | # generated using pymatgen
data_PmIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70543700
_cell_length_b 4.70543700
_cell_length_c 4.70543700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmIn3
_chemical_formula_sum 'Pm1 In3'
_cell_volume 104.18372696
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.00000000 0.50000000 0.50000000 1
In In2 1 0.50000000 0.00000000 0.50000000 1
In In3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_PmIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70543700
_cell_length_b 4.70543700
_cell_length_c 4.70543700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmIn3
_chemical_formula_sum 'Pm1 In3'
_cell_volume 104.18372696
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.00000000 0.50000000 0.50000000 1.0
In In2 1 0.50000000 0.00000000 0.50000000 1.0
In In3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
-1.4406245901598811e-16,
2.3527185,
2.3527185
],
[
2.3527185,
0,
2.3527185
],
[
2.3527185,
2.3527185,
2.8812491803197623e-16
]
] | [
[
4.705437,
0,
2.8812491803197623e-16
],
[
-2.8812491803197623e-16,
4.705437,
2.8812491803197623e-16
],
[
0,
0,
4.705437
]
] | [
61,
49,
49,
49
] | [
1,
1,
1
] | -0.459633 | 0 | 0 | 221 | 221 | [
"In",
"Pm"
] |
mp-1220712 | mp-1220712 | NaLaS2 | # generated using pymatgen
data_NaLaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20197000
_cell_length_b 4.20197000
_cell_length_c 5.65561100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaS2
_chemical_formula_sum 'Na1 La1 S2'
_cell_volume 99.85858904
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.00000000 0.00000000 0.50000000 1
S S3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_NaLaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20197000
_cell_length_b 4.20197000
_cell_length_c 5.65561100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaS2
_chemical_formula_sum 'Na1 La1 S2'
_cell_volume 99.85858904
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La1 1 0.50000000 0.50000000 0.50000000 1.0
S S2 1 0.00000000 0.00000000 0.50000000 1.0
S S3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.100985,
2.100985,
2.8278055000000006
],
[
0,
0,
2.8278055
],
[
2.100985,
2.100985,
2.572964555306602e-16
]
] | [
[
4.20197,
0,
2.572964555306602e-16
],
[
-2.572964555306602e-16,
4.20197,
2.572964555306602e-16
],
[
0,
0,
5.655611
]
] | [
11,
57,
16,
16
] | [
1,
1,
1
] | -2.029217 | 0.8638 | 0.072166 | 123 | 123 | [
"La",
"Na",
"S"
] |
mp-1221501 | mp-1221501 | Mo3(SeS)2 | # generated using pymatgen
data_Mo3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53865400
_cell_length_b 6.60924352
_cell_length_c 6.60983169
_cell_angle_alpha 91.67843397
_cell_angle_beta 91.62315922
_cell_angle_gamma 91.65694468
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3(SeS)2
_chemical_formula_sum 'Mo6 Se4 S4'
_cell_volume 285.28393569
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59343400 0.45458400 0.77978900 1
Mo Mo1 1 0.44792900 0.77945800 0.59028600 1
Mo Mo2 1 0.78815900 0.59831800 0.44845400 1
Mo Mo3 1 0.40867900 0.55102000 0.21366400 1
Mo Mo4 1 0.54721500 0.21386800 0.41130300 1
Mo Mo5 1 0.20986400 0.41085500 0.54871200 1
Se Se6 1 0.75117500 0.37772800 0.12726500 1
Se Se7 1 0.37366800 0.12763400 0.75013000 1
Se Se8 1 0.79201300 0.79357700 0.78786300 1
Se Se9 1 0.20776600 0.21163400 0.21142900 1
S S10 1 0.86232300 0.27771900 0.60690400 1
S S11 1 0.27201400 0.60984700 0.86432600 1
S S12 1 0.61048100 0.86605900 0.27452600 1
S S13 1 0.13528000 0.72769800 0.38534900 1
| # generated using pymatgen
data_Mo3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53865400
_cell_length_b 6.60924352
_cell_length_c 6.60983169
_cell_angle_alpha 91.67843397
_cell_angle_beta 91.62315922
_cell_angle_gamma 91.65694468
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3(SeS)2
_chemical_formula_sum 'Mo6 Se4 S4'
_cell_volume 285.28393570
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59343400 0.45458400 0.77978900 1.0
Mo Mo1 1 0.44792900 0.77945800 0.59028600 1.0
Mo Mo2 1 0.78815900 0.59831800 0.44845400 1.0
Mo Mo3 1 0.40867900 0.55102000 0.21366400 1.0
Mo Mo4 1 0.54721500 0.21386800 0.41130300 1.0
Mo Mo5 1 0.20986400 0.41085500 0.54871200 1.0
Se Se6 1 0.75117500 0.37772800 0.12726500 1.0
Se Se7 1 0.37366800 0.12763400 0.75013000 1.0
Se Se8 1 0.79201300 0.79357700 0.78786300 1.0
Se Se9 1 0.20776600 0.21163400 0.21142900 1.0
S S10 1 0.86232300 0.27771900 0.60690400 1.0
S S11 1 0.27201400 0.60984700 0.86432600 1.0
S S12 1 0.61048100 0.86605900 0.27452600 1.0
S S13 1 0.13528000 0.72769800 0.38534900 1.0
| [
[
3.789299900018663,
3.0018362797604734,
4.95636248351797
],
[
2.774382050541426,
5.147135189424922,
3.6678381281202577
],
[
5.033760339164143,
3.9509808511380227,
2.702403805903649
],
[
2.5627696090955556,
3.6386494616476073,
1.2299217879207909
],
[
... | [
[
6.536030347597191,
0,
-0.18521184358604578
],
[
-0.19666933565046069,
6.603479840382577,
-0.19358480502788922
],
[
0,
0,
6.60983169
]
] | [
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.876993 | 0 | 0.06127 | 1 | 1 | [
"Mo",
"S",
"Se"
] |
mp-19773 | mp-19773 | GdGa2 | # generated using pymatgen
data_GdGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24817708
_cell_length_b 4.24817708
_cell_length_c 4.18271500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998560
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdGa2
_chemical_formula_sum 'Gd1 Ga2'
_cell_volume 65.37236404
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.66666700 0.33333300 0.50000000 1
Ga Ga2 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_GdGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24817708
_cell_length_b 4.24817708
_cell_length_c 4.18271500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdGa2
_chemical_formula_sum 'Gd1 Ga2'
_cell_volume 65.37235470
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.66666667 0.33333333 0.50000000 1.0
Ga Ga2 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.0913575000000004,
1.2263432682987858,
2.124088231786342
],
[
2.091357500000001,
2.4526865365975716,
-6.164273162190934e-7
]
] | [
[
4.182715,
0,
2.561174268247811e-16
],
[
1.4085418353445514e-15,
3.679029804896357,
-2.1240894646409743
],
[
0,
0,
4.24817708
]
] | [
64,
31,
31
] | [
1,
1,
1
] | -0.654654 | 0 | 0 | 191 | 191 | [
"Gd",
"Ga"
] |
mp-568887 | mp-568887 | RbCrCl3 | # generated using pymatgen
data_RbCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13548588
_cell_length_b 7.13548588
_cell_length_c 6.31259966
_cell_angle_alpha 88.02101880
_cell_angle_beta 88.02101880
_cell_angle_gamma 59.68358071
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCrCl3
_chemical_formula_sum 'Rb2 Cr2 Cl6'
_cell_volume 277.23493635
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66582100 0.66582100 0.75480600 1
Rb Rb1 1 0.33417900 0.33417900 0.24519400 1
Cr Cr2 1 0.00000000 0.00000000 0.50000000 1
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.84241400 0.31769500 0.21984800 1
Cl Cl5 1 0.31769500 0.84241400 0.21984800 1
Cl Cl6 1 0.83678800 0.83678800 0.30954500 1
Cl Cl7 1 0.15758600 0.68230500 0.78015200 1
Cl Cl8 1 0.68230500 0.15758600 0.78015200 1
Cl Cl9 1 0.16321200 0.16321200 0.69045500 1
| # generated using pymatgen
data_RbCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.37868001
_cell_length_b 7.10133200
_cell_length_c 6.31259966
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.28165152
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCrCl3
_chemical_formula_sum 'Rb4 Cr4 Cl12'
_cell_volume 554.46987374
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66582100 0.00000000 0.24519400 1.0
Rb Rb1 1 0.83417900 0.50000000 0.75480600 1.0
Rb Rb2 1 0.16582100 0.50000000 0.24519400 1.0
Rb Rb3 1 0.33417900 0.00000000 0.75480600 1.0
Cr Cr4 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr5 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr6 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr7 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl8 1 0.58005450 0.73764050 0.78015200 1.0
Cl Cl9 1 0.58005450 0.26235950 0.78015200 1.0
Cl Cl10 1 0.83678800 0.00000000 0.69045500 1.0
Cl Cl11 1 0.91994550 0.76235950 0.21984800 1.0
Cl Cl12 1 0.91994550 0.23764050 0.21984800 1.0
Cl Cl13 1 0.66321200 0.50000000 0.30954500 1.0
Cl Cl14 1 0.08005450 0.23764050 0.78015200 1.0
Cl Cl15 1 0.08005450 0.76235950 0.78015200 1.0
Cl Cl16 1 0.33678800 0.50000000 0.69045500 1.0
Cl Cl17 1 0.41994550 0.26235950 0.21984800 1.0
Cl Cl18 1 0.41994550 0.73764050 0.21984800 1.0
Cl Cl19 1 0.16321200 0.00000000 0.30954500 1.0
| [
[
1.465591230120159,
4.100461660064524,
-0.0398157956217926
],
[
4.721142737221878,
2.058042893057898,
3.423638685886279
],
[
3.154417294597688,
0,
-0.10899609351270445
],
[
0,
0,
0
],
[
4.883059165370255,
1.9565261040042279,
-0.15024107759... | [
[
6.308834589195376,
0,
-0.2179921870254089
],
[
-0.12210062185333918,
6.158504553122422,
-3.5336708027101067
],
[
0,
0,
7.13548588
]
] | [
37,
37,
24,
24,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.731288 | 0.1299 | 0.028292 | 12 | 12 | [
"Cl",
"Cr",
"Rb"
] |
mp-1106164 | mp-1106164 | Dy6GaCo2 | # generated using pymatgen
data_Dy6GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30264251
_cell_length_b 8.30264251
_cell_length_c 8.30264251
_cell_angle_alpha 106.54120184
_cell_angle_beta 109.83188114
_cell_angle_gamma 112.08822433
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy6GaCo2
_chemical_formula_sum 'Dy12 Ga2 Co4'
_cell_volume 439.54367949
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30023100 0.26717800 0.56740800 1
Dy Dy1 1 0.69976900 0.73282200 0.43259200 1
Dy Dy2 1 0.30023100 0.73282200 0.03305300 1
Dy Dy3 1 0.69976900 0.26717800 0.96694700 1
Dy Dy4 1 0.19281000 0.51436300 0.32155300 1
Dy Dy5 1 0.19281000 0.87125700 0.67844700 1
Dy Dy6 1 0.80719000 0.48563700 0.67844700 1
Dy Dy7 1 0.80719000 0.12874300 0.32155300 1
Dy Dy8 1 0.40050300 0.21749000 0.18301300 1
Dy Dy9 1 0.03447600 0.21749000 0.81698700 1
Dy Dy10 1 0.96552400 0.78251000 0.18301300 1
Dy Dy11 1 0.59949700 0.78251000 0.81698700 1
Ga Ga12 1 0.50000000 0.50000000 0.00000000 1
Ga Ga13 1 0.50000000 0.00000000 0.50000000 1
Co Co14 1 0.13532300 0.50000000 0.63532300 1
Co Co15 1 0.86467700 0.50000000 0.36467700 1
Co Co16 1 0.00000000 0.11304500 0.11304500 1
Co Co17 1 0.00000000 0.88695500 0.88695500 1
| # generated using pymatgen
data_Dy6GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27495600
_cell_length_b 9.54434600
_cell_length_c 9.93056600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy6GaCo2
_chemical_formula_sum 'Dy24 Ga4 Co8'
_cell_volume 879.08735972
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30023050 0.26717750 1.0
Dy Dy1 1 0.50000000 0.19976950 0.23282250 1.0
Dy Dy2 1 0.50000000 0.80023050 0.23282250 1.0
Dy Dy3 1 0.00000000 0.69976950 0.26717750 1.0
Dy Dy4 1 0.80719000 0.00000000 0.32155300 1.0
Dy Dy5 1 0.80719000 0.00000000 0.67844700 1.0
Dy Dy6 1 0.69281000 0.50000000 0.17844700 1.0
Dy Dy7 1 0.69281000 0.50000000 0.82155300 1.0
Dy Dy8 1 0.78251000 0.18301300 0.00000000 1.0
Dy Dy9 1 0.28251000 0.31698700 0.50000000 1.0
Dy Dy10 1 0.21749000 0.18301300 0.00000000 1.0
Dy Dy11 1 0.71749000 0.31698700 0.50000000 1.0
Dy Dy12 1 0.50000000 0.80023050 0.76717750 1.0
Dy Dy13 1 0.00000000 0.69976950 0.73282250 1.0
Dy Dy14 1 0.00000000 0.30023050 0.73282250 1.0
Dy Dy15 1 0.50000000 0.19976950 0.76717750 1.0
Dy Dy16 1 0.30719000 0.50000000 0.82155300 1.0
Dy Dy17 1 0.30719000 0.50000000 0.17844700 1.0
Dy Dy18 1 0.19281000 0.00000000 0.67844700 1.0
Dy Dy19 1 0.19281000 0.00000000 0.32155300 1.0
Dy Dy20 1 0.28251000 0.68301300 0.50000000 1.0
Dy Dy21 1 0.78251000 0.81698700 0.00000000 1.0
Dy Dy22 1 0.71749000 0.68301300 0.50000000 1.0
Dy Dy23 1 0.21749000 0.81698700 0.00000000 1.0
Ga Ga24 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga25 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga26 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga27 1 0.50000000 0.00000000 0.50000000 1.0
Co Co28 1 0.00000000 0.13532300 0.50000000 1.0
Co Co29 1 0.50000000 0.36467700 0.00000000 1.0
Co Co30 1 0.00000000 0.00000000 0.11304500 1.0
Co Co31 1 0.00000000 0.00000000 0.88695500 1.0
Co Co32 1 0.50000000 0.63532300 0.00000000 1.0
Co Co33 1 0.00000000 0.86467700 0.50000000 1.0
Co Co34 1 0.50000000 0.50000000 0.61304500 1.0
Co Co35 1 0.50000000 0.50000000 0.38695500 1.0
| [
[
4.3508499584264175,
1.8110102838846251,
5.4255761396255675
],
[
-0.7120385812468132,
4.9673062773636305,
-2.3035016681122835
],
[
2.408449480906047,
4.967299499047069,
-0.11168323362953948
],
[
1.2303618962735579,
1.811017062201186,
3.2337577051428243
... | [
[
7.810230543111531,
0,
-2.816766146097564
],
[
-4.171419165931924,
6.778316561248255,
-2.3638018923891524
],
[
0,
0,
8.30264251
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
31,
31,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.281069 | 0 | 0 | 71 | 71 | [
"Co",
"Dy",
"Ga"
] |
mp-24818 | mp-24818 | LiBeH3 | # generated using pymatgen
data_LiBeH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69952600
_cell_length_b 6.17787661
_cell_length_c 6.51196185
_cell_angle_alpha 96.63601795
_cell_angle_beta 100.22552359
_cell_angle_gamma 106.85435868
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBeH3
_chemical_formula_sum 'Li4 Be4 H12'
_cell_volume 175.24459070
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77075900 0.33206300 0.18666800 1
Li Li1 1 0.57939000 0.31508400 0.66346000 1
Li Li2 1 0.42061000 0.68491600 0.33654000 1
Li Li3 1 0.22924100 0.66793700 0.81333200 1
Be Be4 1 0.08773900 0.20811600 0.87155300 1
Be Be5 1 0.23746500 0.19102200 0.25935500 1
Be Be6 1 0.91226100 0.79188400 0.12844700 1
Be Be7 1 0.76253500 0.80897800 0.74064500 1
H H8 1 0.83344900 0.61147000 0.66121600 1
H H9 1 0.73598400 0.62693200 0.22886500 1
H H10 1 0.17586800 0.73972700 0.09358800 1
H H11 1 0.48079800 0.81430200 0.62210200 1
H H12 1 0.69318500 0.80415600 0.94651800 1
H H13 1 0.16655100 0.38853000 0.33878400 1
H H14 1 0.51920200 0.18569800 0.37789800 1
H H15 1 0.02767500 0.99339700 0.72905800 1
H H16 1 0.26401600 0.37306800 0.77113500 1
H H17 1 0.97232500 0.00660300 0.27094200 1
H H18 1 0.30681500 0.19584400 0.05348200 1
H H19 1 0.82413200 0.26027300 0.90641200 1
| # generated using pymatgen
data_LiBeH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69952600
_cell_length_b 6.17787661
_cell_length_c 6.51196185
_cell_angle_alpha 96.63601795
_cell_angle_beta 100.22552359
_cell_angle_gamma 106.85435868
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBeH3
_chemical_formula_sum 'Li4 Be4 H12'
_cell_volume 175.24459068
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77075900 0.33206300 0.18666800 1.0
Li Li1 1 0.57939000 0.31508400 0.66346000 1.0
Li Li2 1 0.42061000 0.68491600 0.33654000 1.0
Li Li3 1 0.22924100 0.66793700 0.81333200 1.0
Be Be4 1 0.08773900 0.20811600 0.87155300 1.0
Be Be5 1 0.23746500 0.19102200 0.25935500 1.0
Be Be6 1 0.91226100 0.79188400 0.12844700 1.0
Be Be7 1 0.76253500 0.80897800 0.74064500 1.0
H H8 1 0.83344900 0.61147000 0.66121600 1.0
H H9 1 0.73598400 0.62693200 0.22886500 1.0
H H10 1 0.17586800 0.73972700 0.09358800 1.0
H H11 1 0.48079800 0.81430200 0.62210200 1.0
H H12 1 0.69318500 0.80415600 0.94651800 1.0
H H13 1 0.16655100 0.38853000 0.33878400 1.0
H H14 1 0.51920200 0.18569800 0.37789800 1.0
H H15 1 0.02767500 0.99339700 0.72905800 1.0
H H16 1 0.26401600 0.37306800 0.77113500 1.0
H H17 1 0.97232500 0.00660300 0.27094200 1.0
H H18 1 0.30681500 0.19584400 0.05348200 1.0
H H19 1 0.82413200 0.26027300 0.90641200 1.0
| [
[
2.917509433338554,
1.9322024839406107,
0.3354820163750727
],
[
2.0655409375307188,
1.833405370215722,
3.6121093777823217
],
[
0.610434246168611,
3.9853774629834313,
1.3516525336794094
],
[
-0.24153424963922387,
3.8865803492585433,
4.628279895086658
],
... | [
[
4.6248816627318305,
0,
-0.8342746732358949
],
[
-1.9489064790325008,
5.818782833199154,
-0.7139252653023739
],
[
0,
0,
6.51196185
]
] | [
3,
3,
3,
3,
4,
4,
4,
4,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.325635 | 4.8943 | 0.006084 | 2 | 2 | [
"Be",
"H",
"Li"
] |
mp-1103762 | mp-1103762 | Rb3Er(PO4)2 | # generated using pymatgen
data_Rb3Er(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70991922
_cell_length_b 5.70995964
_cell_length_c 8.33556400
_cell_angle_alpha 89.99999684
_cell_angle_beta 89.99773567
_cell_angle_gamma 120.00023673
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Er(PO4)2
_chemical_formula_sum 'Rb3 Er1 P2 O8'
_cell_volume 235.35725422
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1
Rb Rb1 1 0.66664500 0.33332300 0.74064900 1
Rb Rb2 1 0.33335500 0.66667700 0.25935100 1
Er Er3 1 0.00000000 0.00000000 0.00000000 1
P P4 1 0.66665400 0.33332700 0.21913400 1
P P5 1 0.33334600 0.66667300 0.78086600 1
O O6 1 0.36889800 0.18444900 0.15533600 1
O O7 1 0.81554000 0.18444900 0.15534500 1
O O8 1 0.81554000 0.63109100 0.15534500 1
O O9 1 0.63110200 0.81555100 0.84466400 1
O O10 1 0.18446000 0.81555100 0.84465500 1
O O11 1 0.18446000 0.36890900 0.84465500 1
O O12 1 0.66662200 0.33331100 0.40330400 1
O O13 1 0.33337800 0.66668900 0.59669600 1
| # generated using pymatgen
data_Rb3Er(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70993943
_cell_length_b 5.70993943
_cell_length_c 8.33556400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Er(PO4)2
_chemical_formula_sum 'Rb3 Er1 P2 O8'
_cell_volume 235.35781566
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.74064900 1.0
Rb Rb2 1 0.33333333 0.66666667 0.25935100 1.0
Er Er3 1 0.00000000 0.00000000 0.00000000 1.0
P P4 1 0.66666667 0.33333333 0.21913400 1.0
P P5 1 0.33333333 0.66666667 0.78086600 1.0
O O6 1 0.36889800 0.18444900 0.15533600 1.0
O O7 1 0.81555100 0.18444900 0.15533600 1.0
O O8 1 0.81555100 0.63110200 0.15533600 1.0
O O9 1 0.63110200 0.81555100 0.84466400 1.0
O O10 1 0.18444900 0.81555100 0.84466400 1.0
O O11 1 0.18444900 0.36889800 0.84466400 1.0
O O12 1 0.66666667 0.33333333 0.40330400 1.0
O O13 1 0.33333333 0.66666667 0.59669600 1.0
| [
[
0,
0,
4.167782
],
[
5.709892044738588,
3.2966389979774475,
2.162137943691478
],
[
2.8549460223692935,
1.6483194989887235,
6.173877683399739
],
[
0,
0,
0
],
[
5.709892044738588,
3.2966389979774475,
6.509259603151478
],
[
2.85494602... | [
[
5.709918994474331,
0,
0.000225971004610486
],
[
2.854919072633549,
4.944958496966171,
0.00022565608660658572
],
[
0,
0,
8.335564
]
] | [
37,
37,
37,
68,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.970913 | 4.6194 | 0 | 164 | 164 | [
"Er",
"O",
"P",
"Rb"
] |
mp-998196 | mp-998196 | RbCuBr3 | # generated using pymatgen
data_RbCuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18656200
_cell_length_b 5.18656200
_cell_length_c 5.18656200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCuBr3
_chemical_formula_sum 'Rb1 Cu1 Br3'
_cell_volume 139.52072406
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Br Br2 1 0.50000000 0.50000000 0.00000000 1
Br Br3 1 0.50000000 0.00000000 0.50000000 1
Br Br4 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_RbCuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18656200
_cell_length_b 5.18656200
_cell_length_c 5.18656200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCuBr3
_chemical_formula_sum 'Rb1 Cu1 Br3'
_cell_volume 139.52072406
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
Br Br2 1 0.50000000 0.50000000 0.00000000 1.0
Br Br3 1 0.50000000 0.00000000 0.50000000 1.0
Br Br4 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.593281,
2.593281,
2.5932810000000006
],
[
2.593281,
2.593281,
3.1758532759396473e-16
],
[
2.593281,
0,
2.593281
],
[
-1.5879266379698236e-16,
2.593281,
2.593281
]
] | [
[
5.186562,
0,
3.1758532759396473e-16
],
[
-3.1758532759396473e-16,
5.186562,
3.1758532759396473e-16
],
[
0,
0,
5.186562
]
] | [
37,
29,
35,
35,
35
] | [
1,
1,
1
] | -1.200795 | 0 | 0.008932 | 221 | 221 | [
"Rb",
"Cu",
"Br"
] |
mp-1184463 | mp-1184463 | EuAg2Pb | # generated using pymatgen
data_EuAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18403457
_cell_length_b 5.18403457
_cell_length_c 5.18403457
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAg2Pb
_chemical_formula_sum 'Eu1 Ag2 Pb1'
_cell_volume 98.51189418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_EuAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33133200
_cell_length_b 7.33133200
_cell_length_c 7.33133200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAg2Pb
_chemical_formula_sum 'Eu4 Ag8 Pb4'
_cell_volume 394.04757617
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu1 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu3 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag4 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag5 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag6 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag7 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag11 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
| [
[
2.993003754477826,
2.1163732509080684,
5.18403457
],
[
4.489505631716738,
3.1745598763621015,
7.776051854999999
],
[
1.4965018772389134,
1.0581866254540353,
2.592017285000001
],
[
0,
0,
0
]
] | [
[
4.489505631716739,
0,
2.5920172849999994
],
[
1.4965018772389118,
4.232746501816134,
2.592017284999999
],
[
0,
0,
5.184034569999999
]
] | [
63,
47,
47,
82
] | [
1,
1,
1
] | -0.264909 | 0 | 0.016694 | 225 | 225 | [
"Ag",
"Eu",
"Pb"
] |
mp-111 | mp-111 | Ne | # generated using pymatgen
data_Ne
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04326455
_cell_length_b 3.04326455
_cell_length_c 3.04326455
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ne
_chemical_formula_sum Ne1
_cell_volume 19.92985428
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ne Ne0 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ne
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30382600
_cell_length_b 4.30382600
_cell_length_c 4.30382600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ne
_chemical_formula_sum Ne4
_cell_volume 79.71941714
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ne Ne0 1 0.00000000 0.00000000 0.00000000 1.0
Ne Ne1 1 0.00000000 0.50000000 0.50000000 1.0
Ne Ne2 1 0.50000000 0.00000000 0.50000000 1.0
Ne Ne3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
]
] | [
[
2.6355444107366184,
0,
1.5216322749999998
],
[
0.8785148035788726,
2.484815099933554,
1.5216322750000002
],
[
0,
0,
3.04326455
]
] | [
10
] | [
1,
1,
1
] | 0 | 11.8025 | 0 | 225 | 225 | [
"Ne"
] |
mp-866826 | mp-866826 | CaSnS3 | # generated using pymatgen
data_CaSnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34034054
_cell_length_b 7.34034054
_cell_length_c 7.34034040
_cell_angle_alpha 54.81415603
_cell_angle_beta 54.81415603
_cell_angle_gamma 54.81415303
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnS3
_chemical_formula_sum 'Ca2 Sn2 S6'
_cell_volume 245.89291981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63973500 0.63973500 0.63973500 1
Ca Ca1 1 0.36026500 0.36026500 0.36026500 1
Sn Sn2 1 0.84433700 0.84433700 0.84433700 1
Sn Sn3 1 0.15566300 0.15566300 0.15566300 1
S S4 1 0.44133800 0.78611100 0.03371100 1
S S5 1 0.78611100 0.03371100 0.44133800 1
S S6 1 0.03371100 0.44133800 0.78611100 1
S S7 1 0.55866200 0.21388900 0.96628900 1
S S8 1 0.21388900 0.96628900 0.55866200 1
S S9 1 0.96628900 0.55866200 0.21388900 1
| # generated using pymatgen
data_CaSnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75765614
_cell_length_b 6.75765614
_cell_length_c 18.65281844
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnS3
_chemical_formula_sum 'Ca6 Sn6 S18'
_cell_volume 737.67874913
_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
Ca Ca0 1 0.33333333 0.66666667 0.02693167 1.0
Ca Ca1 1 0.33333333 0.66666667 0.30640167 1.0
Ca Ca2 1 0.00000000 0.00000000 0.36026500 1.0
Ca Ca3 1 0.00000000 0.00000000 0.63973500 1.0
Ca Ca4 1 0.66666667 0.33333333 0.69359833 1.0
Ca Ca5 1 0.66666667 0.33333333 0.97306833 1.0
Sn Sn6 1 0.00000000 0.00000000 0.15566300 1.0
Sn Sn7 1 0.66666667 0.33333333 0.17767033 1.0
Sn Sn8 1 0.66666667 0.33333333 0.48899633 1.0
Sn Sn9 1 0.33333333 0.66666667 0.51100367 1.0
Sn Sn10 1 0.33333333 0.66666667 0.82232967 1.0
Sn Sn11 1 0.00000000 0.00000000 0.84433700 1.0
S S12 1 0.96760900 0.27999100 0.24628000 1.0
S S13 1 0.72000900 0.68761800 0.24628000 1.0
S S14 1 0.31238200 0.03239100 0.24628000 1.0
S S15 1 0.69905767 0.05334233 0.08705333 1.0
S S16 1 0.94665767 0.64571533 0.08705333 1.0
S S17 1 0.35428467 0.30094233 0.08705333 1.0
S S18 1 0.63427567 0.61332433 0.57961333 1.0
S S19 1 0.38667567 0.02095133 0.57961333 1.0
S S20 1 0.97904867 0.36572433 0.57961333 1.0
S S21 1 0.36572433 0.38667567 0.42038667 1.0
S S22 1 0.61332433 0.97904867 0.42038667 1.0
S S23 1 0.02095133 0.63427567 0.42038667 1.0
S S24 1 0.30094233 0.94665767 0.91294667 1.0
S S25 1 0.05334233 0.35428467 0.91294667 1.0
S S26 1 0.64571533 0.69905767 0.91294667 1.0
S S27 1 0.03239100 0.72000900 0.75372000 1.0
S S28 1 0.27999100 0.31238200 0.75372000 1.0
S S29 1 0.68761800 0.96760900 0.75372000 1.0
| [
[
5.24090924725103,
3.5722264383472266,
4.572998794872239
],
[
2.9514035811091968,
2.011689461747698,
8.988567569400841
],
[
6.917072836559188,
4.714706799338447,
8.680669490052043
],
[
1.275239991801038,
0.8692091007564762,
4.880896874221041
],
[
... | [
[
5.999167043327067,
0,
3.110612982136543
],
[
2.1931457850331593,
5.583915900094924,
3.110612982136543
],
[
0,
0,
7.3403404
]
] | [
20,
20,
50,
50,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.31585 | 1.829 | 0.072376 | 148 | 148 | [
"Ca",
"S",
"Sn"
] |
mp-867842 | mp-867842 | ScInRh2 | # generated using pymatgen
data_ScInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56976808
_cell_length_b 4.56976808
_cell_length_c 4.56976808
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScInRh2
_chemical_formula_sum 'Sc1 In1 Rh2'
_cell_volume 67.47882045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_ScInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46262800
_cell_length_b 6.46262800
_cell_length_c 6.46262800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScInRh2
_chemical_formula_sum 'Sc4 In4 Rh8'
_cell_volume 269.91528125
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.00000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.50000000 1.0
In In6 1 0.50000000 0.50000000 0.50000000 1.0
In In7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.638356831122159,
1.8656000064763294,
4.569768079999999
],
[
3.9575352466832383,
2.798400009714494,
6.85465212
],
[
1.3191784155610795,
0.9328000032381651,
2.28488404
]
] | [
[
3.9575352466832383,
0,
2.28488404
],
[
1.3191784155610795,
3.731200012952659,
2.28488404
],
[
0,
0,
4.569768079999999
]
] | [
21,
49,
45,
45
] | [
1,
1,
1
] | -0.832064 | 0 | 0 | 225 | 225 | [
"Sc",
"In",
"Rh"
] |
mp-754322 | mp-754322 | Sr2CuO4 | # generated using pymatgen
data_Sr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80043879
_cell_length_b 6.80043879
_cell_length_c 6.80043879
_cell_angle_alpha 146.50007183
_cell_angle_beta 146.50007183
_cell_angle_gamma 48.10458215
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuO4
_chemical_formula_sum 'Sr2 Cu1 O4'
_cell_volume 95.41115901
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35943900 0.35943900 0.00000000 1
Sr Sr1 1 0.64056100 0.64056100 0.00000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.15768300 0.15768300 0.00000000 1
O O5 1 0.84231700 0.84231700 0.00000000 1
O O6 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91971400
_cell_length_b 3.91971400
_cell_length_c 12.41996599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuO4
_chemical_formula_sum 'Sr4 Cu2 O8'
_cell_volume 190.82231774
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.64056100 1.0
Sr Sr1 1 0.50000000 0.50000000 0.85943900 1.0
Sr Sr2 1 0.50000000 0.50000000 0.14056100 1.0
Sr Sr3 1 0.00000000 0.00000000 0.35943900 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.00000000 1.0
O O7 1 0.00000000 0.00000000 0.84231700 1.0
O O8 1 0.50000000 0.50000000 0.65768300 1.0
O O9 1 0.00000000 0.50000000 0.00000000 1.0
O O10 1 0.00000000 0.50000000 0.50000000 1.0
O O11 1 0.50000000 0.50000000 0.34231700 1.0
O O12 1 0.00000000 0.00000000 0.15768300 1.0
O O13 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
1.2269173188527938,
1.3435747137860596,
4.076609190364165
],
[
2.186505595335132,
2.3944022831064866,
0.464540412559711
],
[
0,
0,
0
],
[
1.5367196265304466,
3.7379769968925456,
5.1059718996390835
],
[
0.5382387653778946,
0.5894154268010073,
... | [
[
3.7534065753149575,
0,
-1.1296445934304167
],
[
-0.339983661127032,
3.7379769968925456,
-1.1296445936457082
],
[
0,
0,
6.80043879
]
] | [
38,
38,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.186593 | 0 | 0 | 139 | 139 | [
"Sr",
"Cu",
"O"
] |
mp-1184134 | mp-1184134 | Er2CdOs | # generated using pymatgen
data_Er2CdOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97271995
_cell_length_b 4.97271995
_cell_length_c 4.97271995
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CdOs
_chemical_formula_sum 'Er2 Cd1 Os1'
_cell_volume 86.94948379
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Er2CdOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03248800
_cell_length_b 7.03248800
_cell_length_c 7.03248800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CdOs
_chemical_formula_sum 'Er8 Cd4 Os4'
_cell_volume 347.79793445
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.25000000 0.75000000 1.0
Er Er1 1 0.75000000 0.25000000 0.25000000 1.0
Er Er2 1 0.75000000 0.75000000 0.25000000 1.0
Er Er3 1 0.75000000 0.75000000 0.75000000 1.0
Er Er4 1 0.25000000 0.25000000 0.25000000 1.0
Er Er5 1 0.25000000 0.25000000 0.75000000 1.0
Er Er6 1 0.25000000 0.75000000 0.75000000 1.0
Er Er7 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 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
| [
[
4.306501802605683,
3.0451566278145696,
7.459079924999999
],
[
1.435500600868561,
1.015052209271523,
2.486359975
],
[
2.8710012017371223,
2.030104418543047,
4.97271995
],
[
0,
0,
0
]
] | [
[
4.306501802605684,
0,
2.4863599749999996
],
[
1.43550060086856,
4.060208837086092,
2.486359975
],
[
0,
0,
4.972719949999999
]
] | [
68,
68,
48,
76
] | [
1,
1,
1
] | -0.248889 | 0 | 0.072464 | 225 | 225 | [
"Cd",
"Er",
"Os"
] |
mp-1205540 | mp-1205540 | MgRe(PbO3)2 | # generated using pymatgen
data_MgRe(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68223797
_cell_length_b 5.68223797
_cell_length_c 5.68223797
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgRe(PbO3)2
_chemical_formula_sum 'Mg1 Re1 Pb2 O6'
_cell_volume 129.73084756
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Re Re1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 0.25000000 0.25000000 0.25000000 1
Pb Pb3 1 0.75000000 0.75000000 0.75000000 1
O O4 1 0.75918800 0.24081200 0.24081200 1
O O5 1 0.24081200 0.75918800 0.75918800 1
O O6 1 0.24081200 0.75918800 0.24081200 1
O O7 1 0.75918800 0.24081200 0.75918800 1
O O8 1 0.24081200 0.24081200 0.75918800 1
O O9 1 0.75918800 0.75918800 0.24081200 1
| # generated using pymatgen
data_MgRe(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03589800
_cell_length_b 8.03589800
_cell_length_c 8.03589800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgRe(PbO3)2
_chemical_formula_sum 'Mg4 Re4 Pb8 O24'
_cell_volume 518.92339060
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Re Re4 1 0.00000000 0.00000000 0.00000000 1.0
Re Re5 1 0.00000000 0.50000000 0.50000000 1.0
Re Re6 1 0.50000000 0.00000000 0.50000000 1.0
Re Re7 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb8 1 0.75000000 0.25000000 0.75000000 1.0
Pb Pb9 1 0.75000000 0.25000000 0.25000000 1.0
Pb Pb10 1 0.75000000 0.75000000 0.25000000 1.0
Pb Pb11 1 0.75000000 0.75000000 0.75000000 1.0
Pb Pb12 1 0.25000000 0.25000000 0.25000000 1.0
Pb Pb13 1 0.25000000 0.25000000 0.75000000 1.0
Pb Pb14 1 0.25000000 0.75000000 0.75000000 1.0
Pb Pb15 1 0.25000000 0.75000000 0.25000000 1.0
O O16 1 0.00000000 0.24081200 0.00000000 1.0
O O17 1 0.00000000 0.75918800 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.74081200 1.0
O O19 1 0.00000000 0.50000000 0.25918800 1.0
O O20 1 0.74081200 0.50000000 0.00000000 1.0
O O21 1 0.75918800 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.74081200 0.50000000 1.0
O O23 1 0.00000000 0.25918800 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.24081200 1.0
O O25 1 0.00000000 0.00000000 0.75918800 1.0
O O26 1 0.74081200 0.00000000 0.50000000 1.0
O O27 1 0.75918800 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.24081200 0.50000000 1.0
O O29 1 0.50000000 0.75918800 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.24081200 1.0
O O31 1 0.50000000 0.50000000 0.75918800 1.0
O O32 1 0.24081200 0.50000000 0.50000000 1.0
O O33 1 0.25918800 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.74081200 0.00000000 1.0
O O35 1 0.50000000 0.25918800 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.74081200 1.0
O O37 1 0.50000000 0.00000000 0.25918800 1.0
O O38 1 0.24081200 0.00000000 0.00000000 1.0
O O39 1 0.25918800 0.50000000 0.00000000 1.0
| [
[
3.2806416215790133,
2.3197639372613508,
5.68223797
],
[
0,
0,
0
],
[
4.92096243236852,
3.479645905892027,
8.523356955
],
[
1.6403208107895064,
1.1598819686306756,
2.841118984999999
],
[
2.430338680965192,
3.522273888003142,
4.209470075031... | [
[
4.920962432368519,
0,
2.8411189850000005
],
[
1.6403208107895064,
4.639527874522702,
2.8411189850000005
],
[
0,
0,
5.68223797
]
] | [
12,
75,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.031038 | 0 | 0.038321 | 225 | 225 | [
"Mg",
"O",
"Pb",
"Re"
] |
mp-1096840 | mp-1096840 | Ba | # generated using pymatgen
data_Ba
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38395918
_cell_length_b 4.38395918
_cell_length_c 7.27813400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.90960918
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba
_chemical_formula_sum Ba2
_cell_volume 129.77621451
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25587000 0.25587000 0.25000000 1
Ba Ba1 1 0.74413000 0.74413000 0.75000000 1
| # generated using pymatgen
data_Ba
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90869000
_cell_length_b 7.26506400
_cell_length_c 7.27813400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba
_chemical_formula_sum Ba4
_cell_volume 259.55242876
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25587000 0.00000000 0.25000000 1.0
Ba Ba1 1 0.74413000 0.00000000 0.75000000 1.0
Ba Ba2 1 0.75587000 0.50000000 0.25000000 1.0
Ba Ba3 1 0.24413000 0.50000000 0.75000000 1.0
| [
[
0.703159879422982,
1.040705672310168,
5.4586005
],
[
2.0449539261149168,
3.026616297089012,
1.8195334999999995
]
] | [
[
4.38395918,
0,
2.6844007886898277e-16
],
[
-1.635845374462101,
4.067321969399179,
2.6844007886898277e-16
],
[
0,
0,
7.278134
]
] | [
56,
56
] | [
1,
1,
1
] | 0.000071 | 0 | 0.000071 | 63 | 63 | [
"Ba"
] |
mp-30750 | mp-30750 | CeAl4Ni | # generated using pymatgen
data_CeAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06557407
_cell_length_b 8.06557407
_cell_length_c 6.59465200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.40380133
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl4Ni
_chemical_formula_sum 'Ce2 Al8 Ni2'
_cell_volume 211.87882927
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88551800 0.11448200 0.25000000 1
Ce Ce1 1 0.11448200 0.88551800 0.75000000 1
Al Al2 1 0.50000000 0.50000000 0.00000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
Al Al4 1 0.92261700 0.07738300 0.75000000 1
Al Al5 1 0.07738300 0.92261700 0.25000000 1
Al Al6 1 0.31080700 0.68919300 0.94753600 1
Al Al7 1 0.68919300 0.31080700 0.05246400 1
Al Al8 1 0.68919300 0.31080700 0.44753600 1
Al Al9 1 0.31080700 0.68919300 0.55246400 1
Ni Ni10 1 0.22600700 0.77399300 0.25000000 1
Ni Ni11 1 0.77399300 0.22600700 0.75000000 1
| # generated using pymatgen
data_CeAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12011600
_cell_length_b 15.59610799
_cell_length_c 6.59465200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl4Ni
_chemical_formula_sum 'Ce4 Al16 Ni4'
_cell_volume 423.75765807
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.61448200 0.25000000 1.0
Ce Ce1 1 0.00000000 0.88551800 0.75000000 1.0
Ce Ce2 1 0.00000000 0.11448200 0.25000000 1.0
Ce Ce3 1 0.50000000 0.38551800 0.75000000 1.0
Al Al4 1 0.50000000 0.00000000 0.00000000 1.0
Al Al5 1 0.50000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.57738300 0.75000000 1.0
Al Al7 1 0.00000000 0.92261700 0.25000000 1.0
Al Al8 1 0.00000000 0.68919300 0.94753600 1.0
Al Al9 1 0.50000000 0.81080700 0.05246400 1.0
Al Al10 1 0.50000000 0.81080700 0.44753600 1.0
Al Al11 1 0.00000000 0.68919300 0.55246400 1.0
Al Al12 1 0.00000000 0.50000000 0.00000000 1.0
Al Al13 1 0.00000000 0.50000000 0.50000000 1.0
Al Al14 1 0.00000000 0.07738300 0.75000000 1.0
Al Al15 1 0.50000000 0.42261700 0.25000000 1.0
Al Al16 1 0.50000000 0.18919300 0.94753600 1.0
Al Al17 1 0.00000000 0.31080700 0.05246400 1.0
Al Al18 1 0.00000000 0.31080700 0.44753600 1.0
Al Al19 1 0.50000000 0.18919300 0.55246400 1.0
Ni Ni20 1 0.00000000 0.77399300 0.25000000 1.0
Ni Ni21 1 0.50000000 0.72600700 0.75000000 1.0
Ni Ni22 1 0.50000000 0.27399300 0.25000000 1.0
Ni Ni23 1 0.00000000 0.22600700 0.75000000 1.0
| [
[
3.5274250199938217,
1.648663,
5.286987259308249
],
[
0.4560344014903521,
4.945989000000001,
1.7262527990417673
],
[
1.9917297107420864,
7.983333761473671e-32,
-0.5261670058249921
],
[
1.9917297107420868,
3.297326,
-0.5261670058249919
],
[
3.67520... | [
[
3.9834594214841728,
0,
-1.0523340116499844
],
[
1.060500924793533e-15,
6.594652,
4.0380597316453454e-16
],
[
0,
0,
8.06557407
]
] | [
58,
58,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.535697 | 0 | 0 | 63 | 63 | [
"Ce",
"Al",
"Ni"
] |
mp-1129 | mp-1129 | ScIr | # generated using pymatgen
data_ScIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23251200
_cell_length_b 3.23251200
_cell_length_c 3.23251200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScIr
_chemical_formula_sum 'Sc1 Ir1'
_cell_volume 33.77695050
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ir Ir1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_ScIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23251200
_cell_length_b 3.23251200
_cell_length_c 3.23251200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScIr
_chemical_formula_sum 'Sc1 Ir1'
_cell_volume 33.77695050
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ir Ir1 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.616256,
1.616256,
1.6162560000000001
],
[
0,
0,
0
]
] | [
[
3.232512,
0,
1.9793427370027044e-16
],
[
-1.9793427370027044e-16,
3.232512,
1.9793427370027044e-16
],
[
0,
0,
3.232512
]
] | [
21,
77
] | [
1,
1,
1
] | -1.058468 | 0 | 0 | 221 | 221 | [
"Sc",
"Ir"
] |
mp-1186766 | mp-1186766 | Ta2MoIr | # generated using pymatgen
data_Ta2MoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54189111
_cell_length_b 4.54189111
_cell_length_c 4.54189111
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2MoIr
_chemical_formula_sum 'Ta2 Mo1 Ir1'
_cell_volume 66.25141445
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Ta Ta1 1 0.75000000 0.75000000 0.75000000 1
Mo Mo2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Ta2MoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42320401
_cell_length_b 6.42320401
_cell_length_c 6.42320401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2MoIr
_chemical_formula_sum 'Ta8 Mo4 Ir4'
_cell_volume 265.00565860
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.75000000 1.0
Ta Ta1 1 0.75000000 0.25000000 0.25000000 1.0
Ta Ta2 1 0.75000000 0.75000000 0.25000000 1.0
Ta Ta3 1 0.75000000 0.75000000 0.75000000 1.0
Ta Ta4 1 0.25000000 0.25000000 0.25000000 1.0
Ta Ta5 1 0.25000000 0.25000000 0.75000000 1.0
Ta Ta6 1 0.25000000 0.75000000 0.75000000 1.0
Ta Ta7 1 0.25000000 0.75000000 0.25000000 1.0
Mo Mo8 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo9 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo10 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo11 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
3.9333930824827035,
2.781328921695776,
6.812836664999999
],
[
1.3111310274942343,
0.9271096405652581,
2.270945555
],
[
0,
0,
0
],
[
2.622262054988469,
1.8542192811305171,
4.54189111
]
] | [
[
3.9333930824827026,
0,
2.2709455549999995
],
[
1.3111310274942352,
3.7084385622610343,
2.2709455549999995
],
[
0,
0,
4.54189111
]
] | [
73,
73,
42,
77
] | [
1,
1,
1
] | -0.389987 | 0 | 0 | 225 | 225 | [
"Ir",
"Mo",
"Ta"
] |
mp-1226803 | mp-1226803 | CeTiFe11 | # generated using pymatgen
data_CeTiFe11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67318600
_cell_length_b 6.50249524
_cell_length_c 6.50249524
_cell_angle_alpha 96.74927662
_cell_angle_beta 111.05954936
_cell_angle_gamma 68.94045064
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTiFe11
_chemical_formula_sum 'Ce1 Ti1 Fe11'
_cell_volume 172.06440331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00680500 0.99319500 0.00680500 1
Ti Ti1 1 0.62951000 0.37049000 0.62951000 1
Fe Fe2 1 0.73289500 0.76710500 0.23289500 1
Fe Fe3 1 0.27226200 0.22773800 0.77226200 1
Fe Fe4 1 0.49923200 0.77792800 0.77639200 1
Fe Fe5 1 0.49923200 0.22360800 0.22207200 1
Fe Fe6 1 0.50094400 0.99919100 0.50021600 1
Fe Fe7 1 0.00008100 0.99919100 0.50021600 1
Fe Fe8 1 0.50094400 0.49978400 0.00080900 1
Fe Fe9 1 0.00008100 0.49978400 0.00080900 1
Fe Fe10 1 0.35491000 0.64509000 0.35491000 1
Fe Fe11 1 0.00155200 0.35624700 0.35935200 1
Fe Fe12 1 0.00155200 0.64064800 0.64375300 1
| # generated using pymatgen
data_CeTiFe11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67318600
_cell_length_b 8.52435800
_cell_length_c 8.63865800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTiFe11
_chemical_formula_sum 'Ce2 Ti2 Fe22'
_cell_volume 344.12880650
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.49319500 0.50000000 1.0
Ce Ce1 1 0.00000000 0.99319500 0.00000000 1.0
Ti Ti2 1 0.50000000 0.87049000 0.50000000 1.0
Ti Ti3 1 0.00000000 0.37049000 0.00000000 1.0
Fe Fe4 1 0.00000000 0.26710500 0.50000000 1.0
Fe Fe5 1 0.00000000 0.72773800 0.50000000 1.0
Fe Fe6 1 0.50000000 0.00076800 0.22284000 1.0
Fe Fe7 1 0.50000000 0.00076800 0.77716000 1.0
Fe Fe8 1 0.75043150 0.24948750 0.25029650 1.0
Fe Fe9 1 0.24956850 0.24948750 0.25029650 1.0
Fe Fe10 1 0.75043150 0.24948750 0.74970350 1.0
Fe Fe11 1 0.24956850 0.24948750 0.74970350 1.0
Fe Fe12 1 0.50000000 0.14509000 0.50000000 1.0
Fe Fe13 1 0.00000000 0.99844750 0.64220050 1.0
Fe Fe14 1 0.00000000 0.99844750 0.35779950 1.0
Fe Fe15 1 0.50000000 0.76710500 0.00000000 1.0
Fe Fe16 1 0.50000000 0.22773800 0.00000000 1.0
Fe Fe17 1 0.00000000 0.50076800 0.72284000 1.0
Fe Fe18 1 0.00000000 0.50076800 0.27716000 1.0
Fe Fe19 1 0.25043150 0.74948750 0.75029650 1.0
Fe Fe20 1 0.74956850 0.74948750 0.75029650 1.0
Fe Fe21 1 0.25043150 0.74948750 0.24970350 1.0
Fe Fe22 1 0.74956850 0.74948750 0.24970350 1.0
Fe Fe23 1 0.00000000 0.64509000 0.00000000 1.0
Fe Fe24 1 0.50000000 0.49844750 0.14220050 1.0
Fe Fe25 1 0.50000000 0.49844750 0.85779950 1.0
| [
[
2.1368444680396492,
6.026348539475385,
0.9530714024023664
],
[
0.7971037983115196,
2.2479995070356127,
4.4324017688215935
],
[
3.8309414077903448,
4.654516078287009,
3.0559631586187987
],
[
2.670501222133811,
1.381831929966467,
6.069646976388753
],
[... | [
[
4.361052514067786,
0,
1.6792523217608037
],
[
2.1514853256809077,
6.067638821656759,
0.9150488345034692
],
[
0,
0,
6.502494521336282
]
] | [
58,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.058144 | 0 | 0.026094 | 44 | 44 | [
"Ce",
"Fe",
"Ti"
] |
mp-34492 | mp-34492 | Na2TbO3 | # generated using pymatgen
data_Na2TbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90616174
_cell_length_b 5.90616174
_cell_length_c 5.91680117
_cell_angle_alpha 79.26935892
_cell_angle_beta 79.26935892
_cell_angle_gamma 118.56335300
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2TbO3
_chemical_formula_sum 'Na4 Tb2 O6'
_cell_volume 168.80293542
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91956400 0.08043600 0.75000000 1
Na Na1 1 0.24573100 0.75426900 0.75000000 1
Na Na2 1 0.08043600 0.91956400 0.25000000 1
Na Na3 1 0.75426900 0.24573100 0.25000000 1
Tb Tb4 1 0.59450800 0.40549200 0.75000000 1
Tb Tb5 1 0.40549200 0.59450800 0.25000000 1
O O6 1 0.64476900 0.78502600 0.49223100 1
O O7 1 0.35523100 0.21497400 0.50776900 1
O O8 1 0.21497400 0.35523100 0.00776900 1
O O9 1 0.00000000 0.50000000 0.50000000 1
O O10 1 0.78502600 0.64476900 0.99223100 1
O O11 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Na2TbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03394600
_cell_length_b 10.15492401
_cell_length_c 5.91680117
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.37669005
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2TbO3
_chemical_formula_sum 'Na8 Tb4 O12'
_cell_volume 337.60587157
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58043600 0.75000000 1.0
Na Na1 1 0.50000000 0.25426900 0.75000000 1.0
Na Na2 1 0.50000000 0.41956400 0.25000000 1.0
Na Na3 1 0.50000000 0.74573100 0.25000000 1.0
Na Na4 1 0.00000000 0.08043600 0.75000000 1.0
Na Na5 1 0.00000000 0.75426900 0.75000000 1.0
Na Na6 1 0.00000000 0.91956400 0.25000000 1.0
Na Na7 1 0.00000000 0.24573100 0.25000000 1.0
Tb Tb8 1 0.50000000 0.90549200 0.75000000 1.0
Tb Tb9 1 0.50000000 0.09450800 0.25000000 1.0
Tb Tb10 1 0.00000000 0.40549200 0.75000000 1.0
Tb Tb11 1 0.00000000 0.59450800 0.25000000 1.0
O O12 1 0.28510250 0.07012850 0.49223100 1.0
O O13 1 0.71489750 0.92987150 0.50776900 1.0
O O14 1 0.71489750 0.07012850 0.00776900 1.0
O O15 1 0.75000000 0.25000000 0.50000000 1.0
O O16 1 0.28510250 0.92987150 0.99223100 1.0
O O17 1 0.75000000 0.75000000 0.00000000 1.0
O O18 1 0.78510250 0.57012850 0.49223100 1.0
O O19 1 0.21489750 0.42987150 0.50776900 1.0
O O20 1 0.21489750 0.57012850 0.00776900 1.0
O O21 1 0.25000000 0.75000000 0.50000000 1.0
O O22 1 0.78510250 0.42987150 0.99223100 1.0
O O23 1 0.25000000 0.25000000 0.00000000 1.0
| [
[
-2.36785955961727,
4.520965352769051,
3.3379203496548473
],
[
3.6194516685901728,
1.2081174742609444,
3.3379203496548473
],
[
5.088172567487303,
0.3954573788396796,
0.37951976465484716
],
[
-0.8991386607201407,
3.708305257347785,
0.3795197646548474
],
... | [
[
5.802882838358711,
0,
-1.099680527845153
],
[
-3.082569830488678,
4.91642273160873,
-1.099680527845153
],
[
0,
0,
5.91680117
]
] | [
11,
11,
11,
11,
65,
65,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.446698 | 0 | 0.077606 | 15 | 15 | [
"Na",
"O",
"Tb"
] |
mp-3210 | mp-3210 | Ca(CoP)2 | # generated using pymatgen
data_Ca(CoP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51376714
_cell_length_b 5.51376714
_cell_length_c 5.51376714
_cell_angle_alpha 139.12879496
_cell_angle_beta 139.12879496
_cell_angle_gamma 59.17852004
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CoP)2
_chemical_formula_sum 'Ca1 Co2 P2'
_cell_volume 71.08100448
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.25000000 0.75000000 0.50000000 1
Co Co2 1 0.75000000 0.25000000 0.50000000 1
P P3 1 0.63088400 0.63088400 0.00000000 1
P P4 1 0.36911600 0.36911600 0.00000000 1
| # generated using pymatgen
data_Ca(CoP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85031200
_cell_length_b 3.85031200
_cell_length_c 9.58940599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CoP)2
_chemical_formula_sum 'Ca2 Co4 P4'
_cell_volume 142.16200874
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 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
P P6 1 0.50000000 0.50000000 0.86911600 1.0
P P7 1 0.00000000 0.00000000 0.63088400 1.0
P P8 1 0.00000000 0.00000000 0.36911600 1.0
P P9 1 0.50000000 0.50000000 0.13088400 1.0
| [
[
0,
0,
0
],
[
0.5263146310816925,
2.6797893707696616,
1.4125302354319385
],
[
2.5807671640575234,
0.8932631235898874,
1.4125302356039027
],
[
1.9602081912446097,
2.25418164985153,
-0.2529342214392644
],
[
1.146873603894607,
1.318870844508019,
... | [
[
3.6079934305454393,
0,
-1.344353334310115
],
[
-0.5009116354062231,
3.5730524943595485,
-1.3443533346540433
],
[
0,
0,
5.51376714
]
] | [
20,
27,
27,
15,
15
] | [
1,
1,
1
] | -0.853747 | 0 | 0 | 139 | 139 | [
"Ca",
"Co",
"P"
] |
mp-1639759 | mp-1639759 | CaLaVFeO6 | # generated using pymatgen
data_CaLaVFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52595428
_cell_length_b 7.70377337
_cell_length_c 5.59398200
_cell_angle_alpha 90.00004303
_cell_angle_beta 90.00025761
_cell_angle_gamma 89.80854032
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaVFeO6
_chemical_formula_sum 'Ca2 La2 V2 Fe2 O12'
_cell_volume 238.13839686
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51319800 0.25035400 0.54037200 1
Ca Ca1 1 0.01321100 0.75034800 0.95962300 1
La La2 1 0.98882800 0.24904300 0.03120800 1
La La3 1 0.48882300 0.74903300 0.46880300 1
V V4 1 0.99981200 0.49875000 0.50054300 1
V V5 1 0.49981400 0.99875500 0.99946000 1
Fe Fe6 1 0.99897800 0.00036000 0.50000300 1
Fe Fe7 1 0.49898200 0.50036000 0.99999000 1
O O8 1 0.58304800 0.75999500 0.01463200 1
O O9 1 0.08304800 0.25999700 0.48537100 1
O O10 1 0.21575800 0.95666000 0.21139700 1
O O11 1 0.71575200 0.45665700 0.28860800 1
O O12 1 0.21182400 0.54518300 0.21641400 1
O O13 1 0.71182800 0.04518100 0.28358400 1
O O14 1 0.92493500 0.74051300 0.51892900 1
O O15 1 0.42493900 0.24051400 0.98106700 1
O O16 1 0.28045200 0.54138400 0.71674000 1
O O17 1 0.78045400 0.04138300 0.78326000 1
O O18 1 0.28316000 0.95776400 0.71947800 1
O O19 1 0.78316100 0.45776200 0.78051800 1
| # generated using pymatgen
data_CaLaVFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52595428
_cell_length_b 5.59398200
_cell_length_c 9.46571639
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.52559474
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaVFeO6
_chemical_formula_sum 'Ca2 La2 V2 Fe2 O12'
_cell_volume 238.13839675
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23644800 0.79037450 0.74964600 1.0
Ca Ca1 1 0.23644800 0.20962550 0.24964600 1.0
La La2 1 0.76212900 0.28121050 0.75095700 1.0
La La3 1 0.76212900 0.71878950 0.25095700 1.0
V V4 1 0.50143800 0.75054550 0.50125000 1.0
V V5 1 0.50143800 0.24945450 0.00125000 1.0
Fe Fe6 1 0.00066200 0.75000550 0.99964000 1.0
Fe Fe7 1 0.00066200 0.24999450 0.49964000 1.0
O O8 1 0.65695700 0.26463450 0.24000500 1.0
O O9 1 0.65695700 0.73536550 0.74000500 1.0
O O10 1 0.82758200 0.46139950 0.04334000 1.0
O O11 1 0.82758200 0.53860050 0.54334000 1.0
O O12 1 0.24299300 0.46641650 0.45481700 1.0
O O13 1 0.24299300 0.53358350 0.95481700 1.0
O O14 1 0.33455200 0.76893150 0.25948700 1.0
O O15 1 0.33455200 0.23106850 0.75948700 1.0
O O16 1 0.17816400 0.96674250 0.45861600 1.0
O O17 1 0.17816400 0.03325750 0.95861600 1.0
O O18 1 0.75907600 0.96948050 0.04223600 1.0
O O19 1 0.75907600 0.03051950 0.54223600 1.0
| [
[
2.6900190226223244,
2.5711507586693156,
5.784090005230595
],
[
5.452919438410831,
0.22586821121165582,
1.9414838163660377
],
[
0.06171126358158482,
5.419405009687755,
5.785404765174923
],
[
2.824711607113045,
2.97150645642316,
1.9428298008491032
],
[... | [
[
5.525923427789899,
0,
0.018465504407986263
],
[
-0.00002513744300564541,
5.593981999941943,
-0.0000042011653824077774
],
[
0,
0,
7.70377337
]
] | [
20,
20,
57,
57,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.889008 | 1.0718 | 0.011954 | 7 | 7 | [
"Ca",
"Fe",
"La",
"O",
"V"
] |
mp-1206169 | mp-1206169 | SrCuSi | # generated using pymatgen
data_SrCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09421371
_cell_length_b 4.09421371
_cell_length_c 9.34913900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999535
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCuSi
_chemical_formula_sum 'Sr2 Cu2 Si2'
_cell_volume 135.71982337
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.33333300 0.66666700 0.75000000 1
Cu Cu3 1 0.66666700 0.33333300 0.25000000 1
Si Si4 1 0.33333300 0.66666700 0.25000000 1
Si Si5 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_SrCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09421371
_cell_length_b 4.09421371
_cell_length_c 9.34913900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCuSi
_chemical_formula_sum 'Sr2 Cu2 Si2'
_cell_volume 135.71981687
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.75000000 1.0
Cu Cu3 1 0.66666667 0.33333333 0.25000000 1.0
Si Si4 1 0.33333333 0.66666667 0.25000000 1.0
Si Si5 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0,
0,
0
],
[
0,
0,
4.6745695
],
[
2.0471069988803414,
1.181897666104392,
2.3372847500000007
],
[
-4.4234590069079773e-16,
2.3637953322087846,
7.01185425
],
[
2.0471069988803414,
1.181897666104392,
7.01185425
],
[
-4.42345900690797... | [
[
4.094213997760682,
0,
1.159796432980399e-15
],
[
-2.0471069988803414,
3.5456929983131773,
2.506982857488355e-16
],
[
0,
0,
9.349139
]
] | [
38,
38,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.315762 | 0 | 0 | 194 | 194 | [
"Cu",
"Si",
"Sr"
] |
mp-1188102 | mp-1188102 | V5Si3 | # generated using pymatgen
data_V5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04540586
_cell_length_b 7.04540586
_cell_length_c 7.04540586
_cell_angle_alpha 127.91302548
_cell_angle_beta 127.91302548
_cell_angle_gamma 76.76596575
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5Si3
_chemical_formula_sum 'V10 Si6'
_cell_volume 211.37847558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.50000000 0.50000000 0.00000000 1
V V2 1 0.01399300 0.51399300 0.83120400 1
V V3 1 0.68278900 0.18278900 0.16879600 1
V V4 1 0.51399300 0.68278900 0.50000000 1
V V5 1 0.18278900 0.01399300 0.50000000 1
V V6 1 0.98600700 0.48600700 0.16879600 1
V V7 1 0.31721100 0.81721100 0.83120400 1
V V8 1 0.48600700 0.31721100 0.50000000 1
V V9 1 0.81721100 0.98600700 0.50000000 1
Si Si10 1 0.75000000 0.75000000 0.00000000 1
Si Si11 1 0.25000000 0.25000000 0.00000000 1
Si Si12 1 0.63282600 0.13282600 0.76565100 1
Si Si13 1 0.36717400 0.86717400 0.23434900 1
Si Si14 1 0.13282600 0.36717400 0.50000000 1
Si Si15 1 0.86717400 0.63282600 0.50000000 1
| # generated using pymatgen
data_V5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18661600
_cell_length_b 6.18661600
_cell_length_c 11.04547599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5Si3
_chemical_formula_sum 'V20 Si12'
_cell_volume 422.75695045
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.50000000 1.0
V V1 1 0.50000000 0.50000000 0.50000000 1.0
V V2 1 0.66560200 0.16560200 0.15160900 1.0
V V3 1 0.33439800 0.83439800 0.15160900 1.0
V V4 1 0.16560200 0.33439800 0.15160900 1.0
V V5 1 0.83439800 0.66560200 0.15160900 1.0
V V6 1 0.83439800 0.33439800 0.34839100 1.0
V V7 1 0.16560200 0.66560200 0.34839100 1.0
V V8 1 0.33439800 0.16560200 0.34839100 1.0
V V9 1 0.66560200 0.83439800 0.34839100 1.0
V V10 1 0.50000000 0.50000000 0.00000000 1.0
V V11 1 0.00000000 0.00000000 0.00000000 1.0
V V12 1 0.16560200 0.66560200 0.65160900 1.0
V V13 1 0.83439800 0.33439800 0.65160900 1.0
V V14 1 0.66560200 0.83439800 0.65160900 1.0
V V15 1 0.33439800 0.16560200 0.65160900 1.0
V V16 1 0.33439800 0.83439800 0.84839100 1.0
V V17 1 0.66560200 0.16560200 0.84839100 1.0
V V18 1 0.83439800 0.66560200 0.84839100 1.0
V V19 1 0.16560200 0.33439800 0.84839100 1.0
Si Si20 1 0.50000000 0.50000000 0.25000000 1.0
Si Si21 1 0.00000000 0.00000000 0.25000000 1.0
Si Si22 1 0.63282550 0.13282550 0.50000000 1.0
Si Si23 1 0.86717450 0.36717450 0.00000000 1.0
Si Si24 1 0.13282550 0.36717450 0.50000000 1.0
Si Si25 1 0.86717450 0.63282550 0.50000000 1.0
Si Si26 1 0.00000000 0.00000000 0.75000000 1.0
Si Si27 1 0.50000000 0.50000000 0.75000000 1.0
Si Si28 1 0.13282550 0.63282550 0.00000000 1.0
Si Si29 1 0.36717450 0.86717450 0.50000000 1.0
Si Si30 1 0.63282550 0.86717450 0.00000000 1.0
Si Si31 1 0.36717450 0.13282550 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.1155376121269858,
2.6988101003725053,
-2.7162535597144313
],
[
-0.16484734873502116,
0.9866255988739795,
4.374602178044461
],
[
3.1129844056411518,
2.77433899984153,
1.6583486181506975
],
[
2.8384222354814077,
0.075528899469026... | [
[
5.558433599736844,
0,
-2.716253560245643
],
[
-1.3273583754828724,
5.39762020074501,
-2.716253559183219
],
[
0,
0,
7.04540586
]
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.52309 | 0 | 0.033675 | 140 | 140 | [
"Si",
"V"
] |
mp-865977 | mp-865977 | LuCdAg2 | # generated using pymatgen
data_LuCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89650516
_cell_length_b 4.89650516
_cell_length_c 4.89650516
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCdAg2
_chemical_formula_sum 'Lu1 Cd1 Ag2'
_cell_volume 83.01253009
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_LuCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92470401
_cell_length_b 6.92470401
_cell_length_c 6.92470401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCdAg2
_chemical_formula_sum 'Lu4 Cd4 Ag8'
_cell_volume 332.05012114
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.826998572214392,
1.9989898608174839,
4.89650516
],
[
4.240497858321588,
2.998484791226226,
7.3447577399999995
],
[
1.4134992861071958,
0.999494930408741,
2.44825258
]
] | [
[
4.2404978583215875,
0,
2.4482525799999997
],
[
1.4134992861071969,
3.9979797216349677,
2.4482525799999997
],
[
0,
0,
4.89650516
]
] | [
71,
48,
47,
47
] | [
1,
1,
1
] | -0.273314 | 0 | 0 | 225 | 225 | [
"Ag",
"Cd",
"Lu"
] |
mp-1220166 | mp-1220166 | NdAlGa | # generated using pymatgen
data_NdAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22706000
_cell_length_b 4.35809702
_cell_length_c 4.35779784
_cell_angle_alpha 60.00733277
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAlGa
_chemical_formula_sum 'Nd1 Al1 Ga1'
_cell_volume 69.52885897
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00002100 0.99997700 1
Al Al1 1 0.50000000 0.33329300 0.33341700 1
Ga Ga2 1 0.50000000 0.66658600 0.66670500 1
| # generated using pymatgen
data_NdAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35794743
_cell_length_b 4.35794743
_cell_length_c 4.22706000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAlGa
_chemical_formula_sum 'Nd1 Al1 Ga1'
_cell_volume 69.52372261
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.33333333 0.66666667 0.00000000 1.0
Al Al1 1 0.66666667 0.33333333 0.50000000 1.0
Ga Ga2 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
-2.3110038200454593e-16,
3.774155653131123,
2.1796396969349243
],
[
2.11353,
1.2583965985217855,
2.1792528935844526
],
[
2.11353,
2.516161640471813,
0.0007732887639421436
]
] | [
[
4.22706,
0,
2.5883277494019054e-16
],
[
-2.311056974355869e-16,
3.7742424607077187,
-2.1784159065935067
],
[
0,
0,
4.35809702
]
] | [
60,
13,
31
] | [
1,
1,
1
] | -0.595879 | 0 | 0.00156 | 187 | 187 | [
"Al",
"Ga",
"Nd"
] |
mp-1309481 | mp-1309481 | Na2CoO3 | # generated using pymatgen
data_Na2CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31403500
_cell_length_b 6.25130260
_cell_length_c 5.18793800
_cell_angle_alpha 90.00030945
_cell_angle_beta 90.00041855
_cell_angle_gamma 59.66681108
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CoO3
_chemical_formula_sum 'Na4 Co2 O6'
_cell_volume 176.74005606
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83032100 0.67462900 0.52038600 1
Na Na1 1 0.49505300 0.67462800 0.02038000 1
Na Na2 1 0.50494900 0.32537000 0.52038100 1
Na Na3 1 0.16968000 0.32537200 0.02037900 1
Co Co4 1 0.84124500 0.00000000 0.04851600 1
Co Co5 1 0.15875200 0.00000100 0.54851800 1
O O6 1 0.83458800 0.72678400 0.98116300 1
O O7 1 0.43863100 0.72678200 0.48116400 1
O O8 1 0.56136900 0.27321600 0.98115800 1
O O9 1 0.16541100 0.27321800 0.48116400 1
O O10 1 0.88860300 0.99999900 0.40639500 1
O O11 1 0.11139800 0.00000100 0.90639400 1
| # generated using pymatgen
data_Na2CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31403500
_cell_length_b 10.79103800
_cell_length_c 5.18793800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CoO3
_chemical_formula_sum 'Na8 Co4 O12'
_cell_volume 353.48011203
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66763650 0.16268550 0.52038600 1.0
Na Na1 1 0.33236350 0.16268550 0.02038600 1.0
Na Na2 1 0.66763650 0.83731450 0.52038600 1.0
Na Na3 1 0.33236350 0.83731450 0.02038600 1.0
Na Na4 1 0.16763650 0.66268550 0.52038600 1.0
Na Na5 1 0.83236350 0.66268550 0.02038600 1.0
Na Na6 1 0.16763650 0.33731450 0.52038600 1.0
Na Na7 1 0.83236350 0.33731450 0.02038600 1.0
Co Co8 1 0.84124600 0.00000000 0.04851600 1.0
Co Co9 1 0.15875400 0.00000000 0.54851600 1.0
Co Co10 1 0.34124600 0.50000000 0.04851600 1.0
Co Co11 1 0.65875400 0.50000000 0.54851600 1.0
O O12 1 0.69798100 0.13660800 0.98116300 1.0
O O13 1 0.30201900 0.13660800 0.48116300 1.0
O O14 1 0.69798100 0.86339200 0.98116300 1.0
O O15 1 0.30201900 0.86339200 0.48116300 1.0
O O16 1 0.88860350 0.00000000 0.40639500 1.0
O O17 1 0.11139650 0.00000000 0.90639500 1.0
O O18 1 0.19798100 0.63660800 0.98116300 1.0
O O19 1 0.80201900 0.63660800 0.48116300 1.0
O O20 1 0.19798100 0.36339200 0.98116300 1.0
O O21 1 0.80201900 0.36339200 0.48116300 1.0
O O22 1 0.38860350 0.50000000 0.40639500 1.0
O O23 1 0.61139650 0.50000000 0.90639500 1.0
| [
[
2.488187983544806,
2.6978835069392084,
-0.4554270314804926
],
[
5.0821747611006485,
4.525005424903052,
0.6136228372179854
],
[
2.4882268790940647,
0.9247138093949133,
2.5750168482812716
],
[
5.082192904977544,
2.751824827920289,
3.6440790934025755
],
... | [
[
5.187937999989856,
0,
-0.000010259051606130146
],
[
-0.00003981897248519482,
5.449719234297964,
-3.062571544062933
],
[
0,
0,
6.251238702447803
]
] | [
11,
11,
11,
11,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.478441 | 0.6754 | 0.046854 | 36 | 36 | [
"Co",
"Na",
"O"
] |
mp-2330 | mp-2330 | Nb2Se3 | # generated using pymatgen
data_Nb2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46735400
_cell_length_b 6.63692900
_cell_length_c 9.31098510
_cell_angle_alpha 75.84675360
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2Se3
_chemical_formula_sum 'Nb4 Se6'
_cell_volume 207.76569358
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.25000000 0.88593300 0.63533900 1
Nb Nb1 1 0.75000000 0.11406700 0.36466100 1
Nb Nb2 1 0.25000000 0.68116800 0.00189300 1
Nb Nb3 1 0.75000000 0.31883200 0.99810700 1
Se Se4 1 0.25000000 0.27110800 0.51298000 1
Se Se5 1 0.75000000 0.72889200 0.48702000 1
Se Se6 1 0.25000000 0.02796700 0.15680700 1
Se Se7 1 0.75000000 0.97203300 0.84319300 1
Se Se8 1 0.75000000 0.52371800 0.20310500 1
Se Se9 1 0.25000000 0.47628200 0.79689500 1
| # generated using pymatgen
data_Nb2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63692900
_cell_length_b 3.46735400
_cell_length_c 9.31098510
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.15324640
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2Se3
_chemical_formula_sum 'Nb4 Se6'
_cell_volume 207.76569358
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.88593300 0.25000000 0.36466100 1.0
Nb Nb1 1 0.11406700 0.75000000 0.63533900 1.0
Nb Nb2 1 0.68116800 0.25000000 0.99810700 1.0
Nb Nb3 1 0.31883200 0.75000000 0.00189300 1.0
Se Se4 1 0.27110800 0.25000000 0.48702000 1.0
Se Se5 1 0.72889200 0.75000000 0.51298000 1.0
Se Se6 1 0.02796700 0.25000000 0.84319300 1.0
Se Se7 1 0.97203300 0.75000000 0.15680700 1.0
Se Se8 1 0.52371800 0.75000000 0.79689500 1.0
Se Se9 1 0.47628200 0.25000000 0.20310500 1.0
| [
[
2.6005154999999998,
0.7340743391024283,
5.730519828491567
],
[
0.8668385,
5.701392001753636,
1.9576283953099443
],
[
2.6005154999999998,
2.051832604387821,
-0.4997866321178164
],
[
0.8668385000000001,
4.383633736468244,
8.187934855919327
],
[
2.6... | [
[
3.467354,
0,
2.1231419888053858e-16
],
[
-3.9405866276749547e-16,
6.435466340856065,
-1.622836876198489
],
[
0,
0,
9.3109851
]
] | [
41,
41,
41,
41,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.124042 | 0 | 0.016646 | 11 | 11 | [
"Nb",
"Se"
] |
mp-1219772 | mp-1219772 | PrYCo4 | # generated using pymatgen
data_PrYCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14131684
_cell_length_b 5.14131684
_cell_length_c 5.14131684
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrYCo4
_chemical_formula_sum 'Pr1 Y1 Co4'
_cell_volume 96.09661887
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.62554500 0.62554500 0.12336500 1
Co Co3 1 0.62554500 0.12336500 0.62554500 1
Co Co4 1 0.12336500 0.62554500 0.62554500 1
Co Co5 1 0.62554500 0.62554500 0.62554500 1
| # generated using pymatgen
data_PrYCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27092000
_cell_length_b 7.27092000
_cell_length_c 7.27092000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrYCo4
_chemical_formula_sum 'Pr4 Y4 Co16'
_cell_volume 384.38647603
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.25000000 1.0
Pr Pr1 1 0.75000000 0.75000000 0.75000000 1.0
Pr Pr2 1 0.25000000 0.25000000 0.75000000 1.0
Pr Pr3 1 0.25000000 0.75000000 0.25000000 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
Co Co8 1 0.62554500 0.12554500 0.87445500 1.0
Co Co9 1 0.87445500 0.87445500 0.37445500 1.0
Co Co10 1 0.87445500 0.12554500 0.62554500 1.0
Co Co11 1 0.62554500 0.87445500 0.12554500 1.0
Co Co12 1 0.62554500 0.62554500 0.37445500 1.0
Co Co13 1 0.87445500 0.37445500 0.87445500 1.0
Co Co14 1 0.87445500 0.62554500 0.12554500 1.0
Co Co15 1 0.62554500 0.37445500 0.62554500 1.0
Co Co16 1 0.12554500 0.12554500 0.37445500 1.0
Co Co17 1 0.37445500 0.87445500 0.87445500 1.0
Co Co18 1 0.37445500 0.12554500 0.12554500 1.0
Co Co19 1 0.12554500 0.87445500 0.62554500 1.0
Co Co20 1 0.12554500 0.62554500 0.87445500 1.0
Co Co21 1 0.37445500 0.37445500 0.37445500 1.0
Co Co22 1 0.37445500 0.62554500 0.62554500 1.0
Co Co23 1 0.12554500 0.37445500 0.12554500 1.0
| [
[
4.452510992344734,
3.148400715994606,
7.711975259999999
],
[
0,
0,
0
],
[
2.968340661563156,
3.6799976822212415,
5.141316839999999
],
[
2.223020004851264,
1.5719125201436797,
3.8503835946444003
],
[
2.223020004851264,
1.5719125201436797,
... | [
[
4.452510992344735,
0,
2.5706584199999996
],
[
1.4841703307815775,
4.197867621326141,
2.5706584199999996
],
[
0,
0,
5.14131684
]
] | [
59,
39,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.047779 | 0 | 0.066329 | 216 | 216 | [
"Co",
"Pr",
"Y"
] |
mp-3088 | mp-3088 | LaBRh3 | # generated using pymatgen
data_LaBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29026900
_cell_length_b 4.29026900
_cell_length_c 4.29026900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaBRh3
_chemical_formula_sum 'La1 B1 Rh3'
_cell_volume 78.96844204
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_LaBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29026900
_cell_length_b 4.29026900
_cell_length_c 4.29026900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaBRh3
_chemical_formula_sum 'La1 B1 Rh3'
_cell_volume 78.96844204
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
B B1 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.1451345,
2.1451345,
2.1451345000000006
],
[
-1.313516049582779e-16,
2.1451345,
2.1451345
],
[
2.1451345,
2.1451345,
2.627032099165558e-16
],
[
2.1451345,
0,
2.1451345
]
] | [
[
4.290269,
0,
2.627032099165558e-16
],
[
-2.627032099165558e-16,
4.290269,
2.627032099165558e-16
],
[
0,
0,
4.290269
]
] | [
57,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.697831 | 0 | 0 | 221 | 221 | [
"La",
"B",
"Rh"
] |
mp-8842 | mp-8842 | CaSiPd | # generated using pymatgen
data_CaSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76865600
_cell_length_b 5.91284700
_cell_length_c 7.80388824
_cell_angle_alpha 63.81287334
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSiPd
_chemical_formula_sum 'Ca4 Si4 Pd4'
_cell_volume 238.86242849
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87328400 0.79730800 0.88401700 1
Ca Ca1 1 0.62671600 0.79730800 0.38401700 1
Ca Ca2 1 0.12671600 0.20269200 0.11598300 1
Ca Ca3 1 0.37328400 0.20269200 0.61598300 1
Si Si4 1 0.38287500 0.78449600 0.04459100 1
Si Si5 1 0.61712500 0.21550400 0.95540900 1
Si Si6 1 0.88287500 0.21550400 0.45540900 1
Si Si7 1 0.11712500 0.78449600 0.54459100 1
Pd Pd8 1 0.38817300 0.61316600 0.81021400 1
Pd Pd9 1 0.61182700 0.38683400 0.18978600 1
Pd Pd10 1 0.11182700 0.61316600 0.31021400 1
Pd Pd11 1 0.88817300 0.38683400 0.68978600 1
| # generated using pymatgen
data_CaSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91284700
_cell_length_b 5.76865600
_cell_length_c 7.80388824
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.18712666
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSiPd
_chemical_formula_sum 'Ca4 Si4 Pd4'
_cell_volume 238.86242837
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79730800 0.12671600 0.11598300 1.0
Ca Ca1 1 0.79730800 0.37328400 0.61598300 1.0
Ca Ca2 1 0.20269200 0.87328400 0.88401700 1.0
Ca Ca3 1 0.20269200 0.62671600 0.38401700 1.0
Si Si4 1 0.78449600 0.61712500 0.95540900 1.0
Si Si5 1 0.21550400 0.38287500 0.04459100 1.0
Si Si6 1 0.21550400 0.11712500 0.54459100 1.0
Si Si7 1 0.78449600 0.88287500 0.45540900 1.0
Pd Pd8 1 0.61316600 0.61182700 0.18978600 1.0
Pd Pd9 1 0.38683400 0.38817300 0.81021400 1.0
Pd Pd10 1 0.61316600 0.88817300 0.68978600 1.0
Pd Pd11 1 0.38683400 0.11182700 0.31021400 1.0
| [
[
5.037674986303999,
3.799353354512568,
5.224636715949031
],
[
3.6153090136959998,
1.0111440898352357,
2.4949742804141786
],
[
0.7309810136959999,
1.7770651748420982,
0.23468815512067376
],
[
2.153346986304,
4.56527443951943,
2.964350590655526
],
[
... | [
[
5.768656,
0,
3.532283052891087e-16
],
[
-3.414571551340091e-16,
5.576418529354665,
-1.9660406991918962
],
[
0,
0,
7.425365570261601
]
] | [
20,
20,
20,
20,
14,
14,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.762179 | 0 | 0.002192 | 14 | 14 | [
"Ca",
"Si",
"Pd"
] |
mp-10047 | mp-10047 | Ca5As3 | # generated using pymatgen
data_Ca5As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52900165
_cell_length_b 8.52900165
_cell_length_c 6.80417000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999731
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5As3
_chemical_formula_sum 'Ca10 As6'
_cell_volume 428.64937655
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Ca Ca1 1 0.66666700 0.33333300 0.50000000 1
Ca Ca2 1 0.66666700 0.33333300 0.00000000 1
Ca Ca3 1 0.33333300 0.66666700 0.50000000 1
Ca Ca4 1 0.74626100 0.00000000 0.25000000 1
Ca Ca5 1 0.74626100 0.74626100 0.75000000 1
Ca Ca6 1 0.00000000 0.25373900 0.75000000 1
Ca Ca7 1 0.00000000 0.74626100 0.25000000 1
Ca Ca8 1 0.25373900 0.25373900 0.25000000 1
Ca Ca9 1 0.25373900 0.00000000 0.75000000 1
As As10 1 0.38977000 0.00000000 0.25000000 1
As As11 1 0.38977000 0.38977000 0.75000000 1
As As12 1 0.00000000 0.61023000 0.75000000 1
As As13 1 0.00000000 0.38977000 0.25000000 1
As As14 1 0.61023000 0.61023000 0.25000000 1
As As15 1 0.61023000 0.00000000 0.75000000 1
| # generated using pymatgen
data_Ca5As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52900165
_cell_length_b 8.52900165
_cell_length_c 6.80417000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5As3
_chemical_formula_sum 'Ca10 As6'
_cell_volume 428.64936464
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Ca Ca1 1 0.66666667 0.33333333 0.50000000 1.0
Ca Ca2 1 0.66666667 0.33333333 0.00000000 1.0
Ca Ca3 1 0.33333333 0.66666667 0.50000000 1.0
Ca Ca4 1 0.74626100 0.00000000 0.25000000 1.0
Ca Ca5 1 0.74626100 0.74626100 0.75000000 1.0
Ca Ca6 1 0.00000000 0.25373900 0.75000000 1.0
Ca Ca7 1 0.00000000 0.74626100 0.25000000 1.0
Ca Ca8 1 0.25373900 0.25373900 0.25000000 1.0
Ca Ca9 1 0.25373900 0.00000000 0.75000000 1.0
As As10 1 0.38977000 0.00000000 0.25000000 1.0
As As11 1 0.38977000 0.38977000 0.75000000 1.0
As As12 1 0.00000000 0.61023000 0.75000000 1.0
As As13 1 0.00000000 0.38977000 0.25000000 1.0
As As14 1 0.61023000 0.61023000 0.25000000 1.0
As As15 1 0.61023000 0.00000000 0.75000000 1.0
| [
[
6.804170000000002,
4.924221532023303,
-2.3118903237231058e-7
],
[
3.402085000000001,
2.4621107660116515,
4.2645007094054845
],
[
6.804170000000001,
2.4621107660116515,
4.2645007094054845
],
[
3.402085000000002,
4.924221532023303,
-2.311890328163998e-7
... | [
[
6.80417,
0,
4.166352505677223e-16
],
[
2.8279080636129788e-15,
7.3863322980349535,
-4.264501171783548
],
[
0,
0,
8.52900165
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.108326 | 0 | 0 | 193 | 193 | [
"As",
"Ca"
] |
mp-973748 | mp-973748 | LiIn3 | # generated using pymatgen
data_LiIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69079180
_cell_length_b 5.69079180
_cell_length_c 5.69079180
_cell_angle_alpha 133.57358633
_cell_angle_beta 133.57358633
_cell_angle_gamma 67.75478958
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn3
_chemical_formula_sum 'Li1 In3'
_cell_volume 95.08435092
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.75000000 0.25000000 0.50000000 1
In In2 1 0.25000000 0.75000000 0.50000000 1
In In3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_LiIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48609400
_cell_length_b 4.48609400
_cell_length_c 9.44935800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn3
_chemical_formula_sum 'Li2 In6'
_cell_volume 190.16870154
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
In In2 1 0.50000000 0.00000000 0.75000000 1.0
In In3 1 0.00000000 0.50000000 0.75000000 1.0
In In4 1 0.50000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.25000000 1.0
In In6 1 0.50000000 0.00000000 0.25000000 1.0
In In7 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.902605388956605,
1.013144620538959,
1.0771850724451213
],
[
0.46197604640115386,
3.039433861616877,
1.0771850725765433
],
[
1.6822907176788795,
2.026289241077918,
-1.7682108274891677
]
] | [
[
4.122920060234331,
0,
-1.7682108276205897
],
[
-0.7583386248765719,
4.052578482155836,
-1.768210827357746
],
[
0,
0,
5.6907918
]
] | [
3,
49,
49,
49
] | [
1,
1,
1
] | -0.123014 | 0 | 0.008618 | 139 | 139 | [
"In",
"Li"
] |
mp-775190 | mp-775190 | Li2V3CuO8 | # generated using pymatgen
data_Li2V3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91974478
_cell_length_b 5.91974478
_cell_length_c 5.91974456
_cell_angle_alpha 59.61654848
_cell_angle_beta 59.61654848
_cell_angle_gamma 59.61655246
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V3CuO8
_chemical_formula_sum 'Li2 V3 Cu1 O8'
_cell_volume 145.40947009
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87825300 0.87825300 0.87825300 1
Li Li1 1 0.50009700 0.50009700 0.50009700 1
V V2 1 0.50116600 0.50116600 0.99492000 1
V V3 1 0.99492000 0.50116600 0.50116600 1
V V4 1 0.50116600 0.99492000 0.50116600 1
Cu Cu5 1 0.12288200 0.12288200 0.12288200 1
O O6 1 0.74035300 0.74035300 0.74035300 1
O O7 1 0.75123400 0.28956800 0.75123400 1
O O8 1 0.28956800 0.75123400 0.75123400 1
O O9 1 0.75123400 0.75123400 0.28956800 1
O O10 1 0.25007100 0.25007100 0.71055600 1
O O11 1 0.71055600 0.25007100 0.25007100 1
O O12 1 0.25007100 0.71055600 0.25007100 1
O O13 1 0.25842600 0.25842600 0.25842600 1
| # generated using pymatgen
data_Li2V3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88540177
_cell_length_b 5.88540177
_cell_length_c 14.54223289
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V3CuO8
_chemical_formula_sum 'Li6 V9 Cu3 O24'
_cell_volume 436.22842165
_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 0.66666667 0.33333333 0.21158633 1.0
Li Li1 1 0.33333333 0.66666667 0.16676367 1.0
Li Li2 1 0.33333333 0.66666667 0.54491967 1.0
Li Li3 1 0.00000000 0.00000000 0.50009700 1.0
Li Li4 1 0.00000000 0.00000000 0.87825300 1.0
Li Li5 1 0.66666667 0.33333333 0.83343033 1.0
V V6 1 0.16874867 0.33749733 0.33241733 1.0
V V7 1 0.66250267 0.83125133 0.33241733 1.0
V V8 1 0.16874867 0.83125133 0.33241733 1.0
V V9 1 0.83541533 0.67083067 0.66575067 1.0
V V10 1 0.32916933 0.16458467 0.66575067 1.0
V V11 1 0.83541533 0.16458467 0.66575067 1.0
V V12 1 0.50208200 0.00416400 0.99908400 1.0
V V13 1 0.99583600 0.49791800 0.99908400 1.0
V V14 1 0.50208200 0.49791800 0.99908400 1.0
Cu Cu15 1 0.00000000 0.00000000 0.12288200 1.0
Cu Cu16 1 0.66666667 0.33333333 0.45621533 1.0
Cu Cu17 1 0.33333333 0.66666667 0.78954867 1.0
O O18 1 0.66666667 0.33333333 0.07368633 1.0
O O19 1 0.48722200 0.51277800 0.26401200 1.0
O O20 1 0.02555600 0.51277800 0.26401200 1.0
O O21 1 0.48722200 0.97444400 0.26401200 1.0
O O22 1 0.17983833 0.35967667 0.07023267 1.0
O O23 1 0.64032333 0.82016167 0.07023267 1.0
O O24 1 0.17983833 0.82016167 0.07023267 1.0
O O25 1 0.00000000 0.00000000 0.25842600 1.0
O O26 1 0.33333333 0.66666667 0.40701967 1.0
O O27 1 0.15388867 0.84611133 0.59734533 1.0
O O28 1 0.69222267 0.84611133 0.59734533 1.0
O O29 1 0.15388867 0.30777733 0.59734533 1.0
O O30 1 0.84650500 0.69301000 0.40356600 1.0
O O31 1 0.30699000 0.15349500 0.40356600 1.0
O O32 1 0.84650500 0.15349500 0.40356600 1.0
O O33 1 0.66666667 0.33333333 0.59175933 1.0
O O34 1 0.00000000 0.00000000 0.74035300 1.0
O O35 1 0.82055533 0.17944467 0.93067867 1.0
O O36 1 0.35888933 0.17944467 0.93067867 1.0
O O37 1 0.82055533 0.64111067 0.93067867 1.0
O O38 1 0.51317167 0.02634333 0.73689933 1.0
O O39 1 0.97365667 0.48682833 0.73689933 1.0
O O40 1 0.51317167 0.48682833 0.73689933 1.0
O O41 1 0.33333333 0.66666667 0.92509267 1.0
| [
[
5.9914823417789895,
4.224417456605796,
7.301017707131215
],
[
3.4116847248761437,
2.4054782583107484,
5.884345860160568
],
[
3.4189774920211016,
2.410620173295509,
2.94871867794038
],
[
4.265923698084536,
4.785588453357107,
4.393259528302654
],
[
... | [
[
5.106725780868663,
0,
2.925628653868677
],
[
1.715320191964894,
4.8100233720873105,
2.925628653868677
],
[
0,
0,
5.91974456
]
] | [
3,
3,
23,
23,
23,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.216818 | 0 | 0.067677 | 160 | 160 | [
"Cu",
"Li",
"O",
"V"
] |
mp-862336 | mp-862336 | Sc2IrPd | # generated using pymatgen
data_Sc2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62855553
_cell_length_b 4.62855553
_cell_length_c 4.62855553
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2IrPd
_chemical_formula_sum 'Sc2 Ir1 Pd1'
_cell_volume 70.11669491
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Sc2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54576600
_cell_length_b 6.54576600
_cell_length_c 6.54576600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2IrPd
_chemical_formula_sum 'Sc8 Ir4 Pd4'
_cell_volume 280.46678024
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.008446671806945,
2.8343998236593393,
6.942833294999999
],
[
1.336148890602315,
0.9447999412197788,
2.314277764999999
],
[
2.6722977812046302,
1.8895998824395595,
4.628555529999998
],
[
0,
0,
0
]
] | [
[
4.008446671806946,
0,
2.3142777649999995
],
[
1.3361488906023147,
3.779199764879119,
2.314277764999999
],
[
0,
0,
4.62855553
]
] | [
21,
21,
77,
46
] | [
1,
1,
1
] | -1.000161 | 0 | 0 | 225 | 225 | [
"Sc",
"Ir",
"Pd"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.