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-861505
|
mp-861505
|
Pr2MgTl
|
# generated using pymatgen
data_Pr2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55057893
_cell_length_b 5.55057893
_cell_length_c 5.55057893
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2MgTl
_chemical_formula_sum 'Pr2 Mg1 Tl1'
_cell_volume 120.92047657
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pr Pr1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pr2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84970400
_cell_length_b 7.84970400
_cell_length_c 7.84970400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2MgTl
_chemical_formula_sum 'Pr8 Mg4 Tl4'
_cell_volume 483.68190662
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Pr Pr1 1 0.75000000 0.25000000 0.25000000 1.0
Pr Pr2 1 0.75000000 0.75000000 0.25000000 1.0
Pr Pr3 1 0.75000000 0.75000000 0.75000000 1.0
Pr Pr4 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr5 1 0.25000000 0.25000000 0.75000000 1.0
Pr Pr6 1 0.25000000 0.75000000 0.75000000 1.0
Pr Pr7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.806942359090647,
3.3990215388858576,
8.325868395
],
[
1.6023141196968829,
1.1330071796286203,
2.775289465000001
],
[
3.204628239393764,
2.2660143592572384,
5.5505789299999995
],
[
0,
0,
0
]
] |
[
[
4.806942359090648,
0,
2.7752894649999997
],
[
1.6023141196968818,
4.532028718514477,
2.7752894649999997
],
[
0,
0,
5.55057893
]
] |
[
59,
59,
12,
81
] |
[
1,
1,
1
] | -0.261159
| 0
| 0.007519
| 225
| 225
|
[
"Pr",
"Mg",
"Tl"
] |
mp-1222301
|
mp-1222301
|
LiTiO2
|
# generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96974800
_cell_length_b 2.96974800
_cell_length_c 3.99577700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiO2
_chemical_formula_sum 'Li1 Ti1 O2'
_cell_volume 35.24036839
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ti Ti1 1 0.50000000 0.50000000 0.00000000 1
O O2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96974800
_cell_length_b 2.96974800
_cell_length_c 3.99577700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiO2
_chemical_formula_sum 'Li1 Ti1 O2'
_cell_volume 35.24036839
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ti Ti1 1 0.50000000 0.50000000 0.00000000 1.0
O O2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
1.9978885
],
[
1.484874,
1.484874,
1.818446191237127e-16
],
[
0,
0,
0
],
[
1.484874,
1.484874,
1.9978885000000002
]
] |
[
[
2.969748,
0,
1.818446191237127e-16
],
[
-1.818446191237127e-16,
2.969748,
1.818446191237127e-16
],
[
0,
0,
3.995777
]
] |
[
3,
22,
8,
8
] |
[
1,
1,
1
] | -2.949732
| 0
| 0.029589
| 123
| 123
|
[
"Li",
"O",
"Ti"
] |
mp-10500
|
mp-10500
|
Ho5Ni2Sb
|
# generated using pymatgen
data_Ho5Ni2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56053377
_cell_length_b 8.56053377
_cell_length_c 8.56053377
_cell_angle_alpha 127.42538082
_cell_angle_beta 127.42538082
_cell_angle_gamma 77.55775531
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Ni2Sb
_chemical_formula_sum 'Ho10 Ni4 Sb2'
_cell_volume 383.68488983
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51989700 0.70618600 0.50000000 1
Ho Ho1 1 0.01989700 0.51989700 0.81371100 1
Ho Ho2 1 0.70618600 0.20618600 0.18628900 1
Ho Ho3 1 0.98010300 0.48010300 0.18628900 1
Ho Ho4 1 0.20618600 0.01989700 0.50000000 1
Ho Ho5 1 0.48010300 0.29381400 0.50000000 1
Ho Ho6 1 0.79381400 0.98010300 0.50000000 1
Ho Ho7 1 0.29381400 0.79381400 0.81371100 1
Ho Ho8 1 0.00000000 0.00000000 0.00000000 1
Ho Ho9 1 0.50000000 0.50000000 0.00000000 1
Ni Ni10 1 0.36875000 0.86875000 0.23750000 1
Ni Ni11 1 0.86875000 0.63125000 0.50000000 1
Ni Ni12 1 0.63125000 0.13125000 0.76250000 1
Ni Ni13 1 0.13125000 0.36875000 0.50000000 1
Sb Sb14 1 0.75000000 0.75000000 0.00000000 1
Sb Sb15 1 0.25000000 0.25000000 0.00000000 1
|
# generated using pymatgen
data_Ho5Ni2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58245200
_cell_length_b 7.58245200
_cell_length_c 13.34705200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Ni2Sb
_chemical_formula_sum 'Ho20 Ni8 Sb4'
_cell_volume 767.36977939
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15685550 0.34314450 0.13695850 1.0
Ho Ho1 1 0.65685550 0.15685550 0.13695850 1.0
Ho Ho2 1 0.34314450 0.84314450 0.13695850 1.0
Ho Ho3 1 0.84314450 0.34314450 0.36304150 1.0
Ho Ho4 1 0.84314450 0.65685550 0.13695850 1.0
Ho Ho5 1 0.34314450 0.15685550 0.36304150 1.0
Ho Ho6 1 0.65685550 0.84314450 0.36304150 1.0
Ho Ho7 1 0.15685550 0.65685550 0.36304150 1.0
Ho Ho8 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho9 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho10 1 0.65685550 0.84314450 0.63695850 1.0
Ho Ho11 1 0.15685550 0.65685550 0.63695850 1.0
Ho Ho12 1 0.84314450 0.34314450 0.63695850 1.0
Ho Ho13 1 0.34314450 0.84314450 0.86304150 1.0
Ho Ho14 1 0.34314450 0.15685550 0.63695850 1.0
Ho Ho15 1 0.84314450 0.65685550 0.86304150 1.0
Ho Ho16 1 0.15685550 0.34314450 0.86304150 1.0
Ho Ho17 1 0.65685550 0.15685550 0.86304150 1.0
Ho Ho18 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho19 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni20 1 0.36875000 0.86875000 0.50000000 1.0
Ni Ni21 1 0.86875000 0.63125000 0.50000000 1.0
Ni Ni22 1 0.63125000 0.13125000 0.50000000 1.0
Ni Ni23 1 0.13125000 0.36875000 0.50000000 1.0
Ni Ni24 1 0.86875000 0.36875000 0.00000000 1.0
Ni Ni25 1 0.36875000 0.13125000 0.00000000 1.0
Ni Ni26 1 0.13125000 0.63125000 0.00000000 1.0
Ni Ni27 1 0.63125000 0.86875000 0.00000000 1.0
Sb Sb28 1 0.50000000 0.50000000 0.25000000 1.0
Sb Sb29 1 0.00000000 0.00000000 0.25000000 1.0
Sb Sb30 1 0.00000000 0.00000000 0.75000000 1.0
Sb Sb31 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
3.501416813423372,
0.13117785759466696,
4.40299720408808
],
[
-0.20674124397032054,
1.359352552948389,
5.456457679754245
],
[
3.9385013217956137,
3.4276008760061716,
2.0983973139366494
],
[
5.346319057836357,
5.23349348387462,
-3.6120446410686062
],
[
0.23034326440192202,
4.655775571359894,
3.1518577896028135
],
[
1.6381610004426652,
6.461668179228342,
-2.558584165402442
],
[
4.909234549464115,
1.9370704654631155,
-1.3074447509171772
],
[
1.2010764920704227,
3.1652451608168377,
-0.2539842752510112
],
[
0,
0,
0
],
[
2.5697889069330184,
3.296423018411504,
5.202473404342817
],
[
2.2891680390588345,
0.8653110423330196,
6.881503587069152
],
[
5.29437395252398,
2.431111976078484,
4.404934067283961
],
[
2.8504097748072015,
5.7275349944899885,
3.5234432216164855
],
[
-0.1547961386579435,
4.161734060744524,
6.000012741401676
],
[
3.8546833603995276,
4.944634527617256,
-0.756823663485771
],
[
1.2848944534665092,
1.648211509205752,
2.6012367021714087
]
] |
[
[
6.798309267321758,
0,
-3.3580603660877344
],
[
-1.6587314534557214,
6.592846036823009,
-3.3580603652266268
],
[
0,
0,
8.56053377
]
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
28,
28,
28,
28,
51,
51
] |
[
1,
1,
1
] | -0.564908
| 0
| 0.003952
| 140
| 140
|
[
"Ho",
"Ni",
"Sb"
] |
mp-1213919
|
mp-1213919
|
CeMgIn3Rh
|
# generated using pymatgen
data_CeMgIn3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44575000
_cell_length_b 8.30320500
_cell_length_c 7.37128600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMgIn3Rh
_chemical_formula_sum 'Ce2 Mg2 In6 Rh2'
_cell_volume 272.10345701
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.75000000 0.59960900 1
Ce Ce1 1 0.00000000 0.25000000 0.40039100 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Mg Mg3 1 0.00000000 0.50000000 0.00000000 1
In In4 1 0.50000000 0.44618300 0.69369600 1
In In5 1 0.50000000 0.55381700 0.30630400 1
In In6 1 0.50000000 0.05381700 0.69369600 1
In In7 1 0.50000000 0.94618300 0.30630400 1
In In8 1 0.50000000 0.75000000 0.94247600 1
In In9 1 0.50000000 0.25000000 0.05752400 1
Rh Rh10 1 0.00000000 0.75000000 0.22320200 1
Rh Rh11 1 0.00000000 0.25000000 0.77679800 1
|
# generated using pymatgen
data_CeMgIn3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44575000
_cell_length_b 7.37128600
_cell_length_c 8.30320500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMgIn3Rh
_chemical_formula_sum 'Ce2 Mg2 In6 Rh2'
_cell_volume 272.10345701
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.40039100 0.25000000 1.0
Ce Ce1 1 0.00000000 0.59960900 0.75000000 1.0
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.50000000 1.0
In In4 1 0.50000000 0.30630400 0.55381700 1.0
In In5 1 0.50000000 0.69369600 0.44618300 1.0
In In6 1 0.50000000 0.30630400 0.94618300 1.0
In In7 1 0.50000000 0.69369600 0.05381700 1.0
In In8 1 0.50000000 0.05752400 0.25000000 1.0
In In9 1 0.50000000 0.94247600 0.75000000 1.0
Rh Rh10 1 0.00000000 0.77679800 0.25000000 1.0
Rh Rh11 1 0.00000000 0.22320200 0.75000000 1.0
|
[
[
4.44575,
2.9513965728260003,
2.0758012500000005
],
[
-2.706401719786933e-16,
4.419889427174,
6.227403750000001
],
[
0,
0,
0
],
[
-4.513610902749848e-16,
7.371286,
4.151602500000001
],
[
2.222875,
2.257854386943999,
4.598456083485001
],
[
2.2228749999999997,
5.113431613055999,
3.7047489165150007
],
[
2.222875,
2.257854386943999,
7.856351416515
],
[
2.2228749999999997,
5.113431613055999,
0.4468535834850005
],
[
2.222875,
0.4240258558639993,
2.07580125
],
[
2.2228749999999997,
6.947260144135999,
6.227403750000001
],
[
4.44575,
5.7260002222279995,
2.0758012500000005
],
[
-1.0074469807155715e-16,
1.645285777772,
6.227403750000001
]
] |
[
[
4.44575,
0,
2.722236753654673e-16
],
[
-4.513610902749848e-16,
7.371286,
4.513610902749848e-16
],
[
0,
0,
8.303205
]
] |
[
58,
58,
12,
12,
49,
49,
49,
49,
49,
49,
45,
45
] |
[
1,
1,
1
] | -0.469675
| 0
| 0
| 51
| 51
|
[
"Ce",
"In",
"Mg",
"Rh"
] |
mp-1104994
|
mp-1104994
|
Pr(MnAl2)4
|
# generated using pymatgen
data_Pr(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21292900
_cell_length_b 6.82931819
_cell_length_c 6.82931819
_cell_angle_alpha 81.62433546
_cell_angle_beta 67.56357841
_cell_angle_gamma 67.56357841
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(MnAl2)4
_chemical_formula_sum 'Pr1 Mn4 Al8'
_cell_volume 207.71401607
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Al Al5 1 0.00000000 0.34080200 0.65919800 1
Al Al6 1 0.00000000 0.65919800 0.34080200 1
Al Al7 1 0.65919800 0.34080200 0.34080200 1
Al Al8 1 0.34080200 0.65919800 0.65919800 1
Al Al9 1 0.50000000 0.77173800 0.22826200 1
Al Al10 1 0.50000000 0.22826200 0.77173800 1
Al Al11 1 0.72826200 0.77173800 0.77173800 1
Al Al12 1 0.27173800 0.22826200 0.22826200 1
|
# generated using pymatgen
data_Pr(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92703000
_cell_length_b 8.92703000
_cell_length_c 5.21292900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(MnAl2)4
_chemical_formula_sum 'Pr2 Mn8 Al16'
_cell_volume 415.42803256
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn3 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn4 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn5 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn7 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn8 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn9 1 0.75000000 0.75000000 0.75000000 1.0
Al Al10 1 0.65919800 0.00000000 0.00000000 1.0
Al Al11 1 0.34080200 0.00000000 0.00000000 1.0
Al Al12 1 0.50000000 0.15919800 0.50000000 1.0
Al Al13 1 0.50000000 0.84080200 0.50000000 1.0
Al Al14 1 0.22826200 0.00000000 0.50000000 1.0
Al Al15 1 0.77173800 0.00000000 0.50000000 1.0
Al Al16 1 0.50000000 0.72826200 0.00000000 1.0
Al Al17 1 0.50000000 0.27173800 0.00000000 1.0
Al Al18 1 0.15919800 0.50000000 0.50000000 1.0
Al Al19 1 0.84080200 0.50000000 0.50000000 1.0
Al Al20 1 0.00000000 0.65919800 0.00000000 1.0
Al Al21 1 0.00000000 0.34080200 0.00000000 1.0
Al Al22 1 0.72826200 0.50000000 0.00000000 1.0
Al Al23 1 0.27173800 0.50000000 0.00000000 1.0
Al Al24 1 0.00000000 0.22826200 0.50000000 1.0
Al Al25 1 0.00000000 0.77173800 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.4091644105559933,
0,
4.409437669003782
],
[
0,
0,
3.4146592853068696
],
[
3.6137463854445113,
3.1561817259877785,
8.321486050874602
],
[
1.2045819748885183,
3.1561817259877785,
7.32670766717769
],
[
3.2302121562577297,
4.161097362815383,
5.8356738639063135
],
[
3.9972806146312925,
2.151266089160173,
3.9779796672291545
],
[
1.588116057365123,
4.161097362815383,
2.9832012228558313
],
[
0.8210478924119138,
2.151266089160173,
4.8408955408858105
],
[
1.8592436186953345,
1.4408727062748437,
2.326582152343258
],
[
5.3682491521936875,
4.871490745700712,
7.48707137879221
],
[
2.959084992059999,
1.4408727062748437,
6.492293098664979
],
[
4.268407778829023,
4.871490745700712,
3.321360432470489
]
] |
[
[
4.818328821111987,
0,
1.9895567673938261
],
[
2.409163949777036,
6.312363451975557,
0.9947781931279052
],
[
0,
0,
6.829318570613737
]
] |
[
59,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.316935
| 0
| 0.00728
| 139
| 139
|
[
"Al",
"Mn",
"Pr"
] |
mp-1223961
|
mp-1223961
|
InAgTeSe
|
# generated using pymatgen
data_InAgTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40292600
_cell_length_b 6.45708800
_cell_length_c 7.71640777
_cell_angle_alpha 65.26640249
_cell_angle_beta 65.48759764
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAgTeSe
_chemical_formula_sum 'In2 Ag2 Te2 Se2'
_cell_volume 257.76444766
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.24122500 0.74122500 0.51755100 1
In In1 1 0.50877500 0.50877500 0.98244900 1
Ag Ag2 1 0.74376300 0.24376300 0.51247500 1
Ag Ag3 1 0.00623700 0.00623700 0.98752500 1
Te Te4 1 0.12069700 0.12500000 0.25000000 1
Te Te5 1 0.62930300 0.62500000 0.25000000 1
Se Se6 1 0.37500000 0.86894300 0.75000000 1
Se Se7 1 0.87500000 0.38105700 0.75000000 1
|
# generated using pymatgen
data_InAgTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40292600
_cell_length_b 6.45708800
_cell_length_c 12.46917800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAgTeSe
_chemical_formula_sum 'In4 Ag4 Te4 Se4'
_cell_volume 515.52889545
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.25000000 0.88377500 1.0
In In1 1 0.00000000 0.25000000 0.11622500 1.0
In In2 1 0.00000000 0.75000000 0.38377500 1.0
In In3 1 0.50000000 0.75000000 0.61622500 1.0
Ag Ag4 1 0.00000000 0.75000000 0.88123700 1.0
Ag Ag5 1 0.50000000 0.75000000 0.11876300 1.0
Ag Ag6 1 0.50000000 0.25000000 0.38123700 1.0
Ag Ag7 1 0.00000000 0.25000000 0.61876300 1.0
Te Te8 1 0.24569650 0.50000000 0.75000000 1.0
Te Te9 1 0.75430350 0.00000000 0.75000000 1.0
Te Te10 1 0.74569650 0.00000000 0.25000000 1.0
Te Te11 1 0.25430350 0.50000000 0.25000000 1.0
Se Se12 1 0.75000000 0.49394250 0.00000000 1.0
Se Se13 1 0.25000000 0.00605750 0.00000000 1.0
Se Se14 1 0.25000000 0.99394250 0.50000000 1.0
Se Se15 1 0.75000000 0.50605750 0.50000000 1.0
|
[
[
0.49221188198336696,
4.250095867322636,
1.0794324032290226
],
[
2.337271964049284,
2.9172649226049625,
-2.590667990558635
],
[
4.032749651671636,
1.3977041606994653,
1.1275690545745136
],
[
0.028651066099423726,
0.03576799728605575,
0.06284067481597737
],
[
-0.06678664470335052,
3.5836803949637988,
3.778145224480915
],
[
3.512228926605206,
0.7167360789927603,
3.777850452850508
],
[
1.7152594204588083,
2.184938400421953,
-0.09657033016815483
],
[
4.027144382710951,
4.982422389505645,
-2.742920753548108
]
] |
[
[
5.8258399142742165,
0,
-2.6565109927733
],
[
-1.2319168717384086,
5.733888631942077,
-2.701645316720102
],
[
0,
0,
7.716408606300984
]
] |
[
49,
49,
47,
47,
52,
52,
34,
34
] |
[
1,
1,
1
] | -0.565042
| 0.8824
| 0.011546
| 24
| 24
|
[
"Ag",
"In",
"Se",
"Te"
] |
mp-570965
|
mp-570965
|
Pr6CoBr10
|
# generated using pymatgen
data_Pr6CoBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68927400
_cell_length_b 9.43335564
_cell_length_c 9.60831206
_cell_angle_alpha 109.78090490
_cell_angle_beta 107.04386908
_cell_angle_gamma 97.02998056
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr6CoBr10
_chemical_formula_sum 'Pr6 Co1 Br10'
_cell_volume 607.70258926
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37011700 0.19105700 0.14494600 1
Pr Pr1 1 0.02062000 0.89670300 0.69355100 1
Pr Pr2 1 0.12119400 0.76210900 0.04285600 1
Pr Pr3 1 0.62988300 0.80894300 0.85505400 1
Pr Pr4 1 0.87880600 0.23789100 0.95714400 1
Pr Pr5 1 0.97938000 0.10329700 0.30644900 1
Co Co6 1 0.00000000 0.00000000 0.00000000 1
Br Br7 1 0.44945900 0.08020000 0.82573700 1
Br Br8 1 0.74221200 0.53919600 0.91730800 1
Br Br9 1 0.25778800 0.46080400 0.08269200 1
Br Br10 1 0.91158400 0.17120300 0.63454900 1
Br Br11 1 0.62700700 0.72113200 0.53147600 1
Br Br12 1 0.55054100 0.91980000 0.17426300 1
Br Br13 1 0.08841600 0.82879700 0.36545100 1
Br Br14 1 0.80682400 0.36166300 0.26620600 1
Br Br15 1 0.19317600 0.63833700 0.73379400 1
Br Br16 1 0.37299300 0.27886800 0.46852400 1
|
# generated using pymatgen
data_Pr6CoBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68927400
_cell_length_b 9.43335564
_cell_length_c 9.60831206
_cell_angle_alpha 109.78090490
_cell_angle_beta 107.04386908
_cell_angle_gamma 97.02998056
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr6CoBr10
_chemical_formula_sum 'Pr6 Co1 Br10'
_cell_volume 607.70258889
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37011700 0.19105700 0.14494600 1.0
Pr Pr1 1 0.02062000 0.89670300 0.69355100 1.0
Pr Pr2 1 0.12119400 0.76210900 0.04285600 1.0
Pr Pr3 1 0.62988300 0.80894300 0.85505400 1.0
Pr Pr4 1 0.87880600 0.23789100 0.95714400 1.0
Pr Pr5 1 0.97938000 0.10329700 0.30644900 1.0
Co Co6 1 0.00000000 0.00000000 0.00000000 1.0
Br Br7 1 0.44945900 0.08020000 0.82573700 1.0
Br Br8 1 0.74221200 0.53919600 0.91730800 1.0
Br Br9 1 0.25778800 0.46080400 0.08269200 1.0
Br Br10 1 0.91158400 0.17120300 0.63454900 1.0
Br Br11 1 0.62700700 0.72113200 0.53147600 1.0
Br Br12 1 0.55054100 0.91980000 0.17426300 1.0
Br Br13 1 0.08841600 0.82879700 0.36545100 1.0
Br Br14 1 0.80682400 0.36166300 0.26620600 1.0
Br Br15 1 0.19317600 0.63833700 0.73379400 1.0
Br Br16 1 0.37299300 0.27886800 0.46852400 1.0
|
[
[
2.303234736263535,
1.6437171625552411,
-0.05141195743884978
],
[
-1.808857645332974,
7.714588373180634,
3.754678221988049
],
[
-0.7752206271061818,
6.5566382966225385,
-2.2943833501858197
],
[
2.862047649594493,
6.959564384602105,
4.213491331004995
],
[
5.94050301296421,
2.046643250534808,
6.456462723751964
],
[
6.974140031191003,
0.8886931739767123,
0.4074011515780966
],
[
0,
0,
0
],
[
3.1288874981847346,
0.6899831800820191,
6.66493137250321
],
[
4.2775850920779765,
4.638854997101053,
5.419646191313056
],
[
0.887697293780052,
3.9644265500562934,
-1.2575668177469113
],
[
6.32727150914546,
1.472907610717979,
3.495895604984301
],
[
3.0328842827053815,
6.204101628664671,
1.3912693372372202
],
[
2.0363948876732936,
7.913298367075327,
-2.502851998937064
],
[
-1.1619891232874322,
7.130373936439367,
0.6661837685818445
],
[
5.140721924810257,
3.1114886141895672,
-0.415194631413612
],
[
0.024560461047770776,
5.491792932967779,
4.577274004979756
],
[
2.1323981031526467,
2.399179918492675,
2.770810036328924
]
] |
[
[
7.3515658408838265,
0,
-2.2537556065878297
],
[
-2.1862834550257984,
8.603281547157346,
-3.1924770798460247
],
[
0,
0,
9.60831206
]
] |
[
59,
59,
59,
59,
59,
59,
27,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.896684
| 0.0992
| 0
| 2
| 2
|
[
"Br",
"Co",
"Pr"
] |
mp-1030195
|
mp-1030195
|
Te3MoWS
|
# generated using pymatgen
data_Te3MoWS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45063289
_cell_length_b 3.45063289
_cell_length_c 39.33342600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001708
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3MoWS
_chemical_formula_sum 'Te6 Mo2 W2 S2'
_cell_volume 405.59243679
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.32890300 1
Te Te1 1 0.00000000 0.00000000 0.70485000 1
Te Te2 1 0.33333300 0.66666700 0.04680800 1
Te Te3 1 0.33333300 0.66666700 0.14092000 1
Te Te4 1 0.00000000 0.00000000 0.23479200 1
Te Te5 1 0.00000000 0.00000000 0.61022100 1
Mo Mo6 1 0.00000000 0.00000000 0.09384900 1
Mo Mo7 1 0.33333300 0.66666700 0.28192000 1
W W8 1 0.00000000 0.00000000 0.46966900 1
W W9 1 0.33333300 0.66666700 0.65751900 1
S S10 1 0.33333300 0.66666700 0.43171500 1
S S11 1 0.33333300 0.66666700 0.50758500 1
|
# generated using pymatgen
data_Te3MoWS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45063289
_cell_length_b 3.45063289
_cell_length_c 39.33342600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3MoWS
_chemical_formula_sum 'Te6 Mo2 W2 S2'
_cell_volume 405.59250637
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.32890300 1.0
Te Te1 1 0.00000000 0.00000000 0.70485000 1.0
Te Te2 1 0.33333333 0.66666667 0.04680800 1.0
Te Te3 1 0.33333333 0.66666667 0.14092000 1.0
Te Te4 1 0.00000000 0.00000000 0.23479200 1.0
Te Te5 1 0.00000000 0.00000000 0.61022100 1.0
Mo Mo6 1 0.00000000 0.00000000 0.09384900 1.0
Mo Mo7 1 0.33333333 0.66666667 0.28192000 1.0
W W8 1 0.00000000 0.00000000 0.46966900 1.0
W W9 1 0.33333333 0.66666667 0.65751900 1.0
S S10 1 0.33333333 0.66666667 0.43171500 1.0
S S11 1 0.33333333 0.66666667 0.50758500 1.0
|
[
[
0,
0,
26.396544188322004
],
[
0,
0,
11.609260683900002
],
[
1.7253159995851972,
0.9961119996781421,
37.492306995792006
],
[
1.7253159995851972,
0.9961119996781421,
33.79055960808
],
[
0,
0,
30.098252242608
],
[
0,
0,
15.331343452854
],
[
0,
0,
35.642023303326006
],
[
1.7253159995851972,
0.9961119996781421,
28.244546542080005
],
[
0,
0,
20.859735144006006
],
[
1.7253159995851972,
0.9961119996781421,
13.470951069906002
],
[
1.7253159995851972,
0.9961119996781421,
22.352595994410002
],
[
1.7253159995851972,
0.9961119996781421,
19.368368963790008
]
] |
[
[
3.450631999170394,
0,
9.774844906384338e-16
],
[
-1.725315999585197,
2.9883359990344265,
2.1129032618855404e-16
],
[
0,
0,
39.333426
]
] |
[
52,
52,
52,
52,
52,
52,
42,
42,
74,
74,
16,
16
] |
[
1,
1,
1
] | -0.594095
| 0.6156
| 0.069555
| 156
| 156
|
[
"Mo",
"S",
"Te",
"W"
] |
mp-864824
|
mp-864824
|
LiTbAu2
|
# generated using pymatgen
data_LiTbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88020352
_cell_length_b 4.88020352
_cell_length_c 4.88020352
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTbAu2
_chemical_formula_sum 'Li1 Tb1 Au2'
_cell_volume 82.18618147
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Tb Tb1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_LiTbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90165001
_cell_length_b 6.90165001
_cell_length_c 6.90165001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTbAu2
_chemical_formula_sum 'Li4 Tb4 Au8'
_cell_volume 328.74472659
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb4 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb5 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb6 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.8175868159721587,
1.9923347441557278,
4.88020352
],
[
0,
0,
0
],
[
1.4087934079860798,
0.9961673720778648,
2.4401017600000015
],
[
4.226380223958238,
2.9885021162335907,
7.32030528
]
] |
[
[
4.226380223958238,
0,
2.44010176
],
[
1.4087934079860787,
3.9846694883114537,
2.44010176
],
[
0,
0,
4.880203519999999
]
] |
[
3,
65,
79,
79
] |
[
1,
1,
1
] | -0.709824
| 0
| 0.001162
| 225
| 225
|
[
"Au",
"Li",
"Tb"
] |
mp-34169
|
mp-34169
|
Zn(InSe2)2
|
# generated using pymatgen
data_Zn(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10267371
_cell_length_b 7.10267371
_cell_length_c 7.10267371
_cell_angle_alpha 131.08857732
_cell_angle_beta 131.08857732
_cell_angle_gamma 71.67238603
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InSe2)2
_chemical_formula_sum 'Zn1 In2 Se4'
_cell_volume 199.14149548
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.00000000 1
In In1 1 0.75000000 0.25000000 0.50000000 1
In In2 1 0.25000000 0.75000000 0.50000000 1
Se Se3 1 0.64982600 0.13071800 0.00000000 1
Se Se4 1 0.86928200 0.86928200 0.51910800 1
Se Se5 1 0.13071800 0.64982600 0.00000000 1
Se Se6 1 0.35017400 0.35017400 0.48089200 1
|
# generated using pymatgen
data_Zn(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88086800
_cell_length_b 5.88086800
_cell_length_c 11.51619201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InSe2)2
_chemical_formula_sum 'Zn2 In4 Se8'
_cell_volume 398.28299178
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn1 1 0.00000000 0.00000000 0.50000000 1.0
In In2 1 0.00000000 0.50000000 0.75000000 1.0
In In3 1 0.50000000 0.00000000 0.75000000 1.0
In In4 1 0.50000000 0.00000000 0.25000000 1.0
In In5 1 0.00000000 0.50000000 0.25000000 1.0
Se Se6 1 0.25955400 0.25955400 0.60972800 1.0
Se Se7 1 0.24044600 0.75955400 0.89027200 1.0
Se Se8 1 0.74044600 0.74044600 0.60972800 1.0
Se Se9 1 0.75955400 0.24044600 0.89027200 1.0
Se Se10 1 0.75955400 0.75955400 0.10972800 1.0
Se Se11 1 0.74044600 0.25955400 0.39027200 1.0
Se Se12 1 0.24044600 0.24044600 0.10972800 1.0
Se Se13 1 0.25955400 0.74044600 0.39027200 1.0
|
[
[
2.122998908223347,
2.6187421191669964,
-2.434618982543167
],
[
3.7381222744865896,
1.3093710595834982,
1.1167178724047737
],
[
0.5078755419601048,
3.9281131787504946,
1.1167178725088922
],
[
2.7591597770702894,
3.4034534326596253,
2.3797919183980474
],
[
4.265750677454768,
1.8340308056743675,
-1.4101863643284493
],
[
0.5550283425702789,
0.6846334646665428,
4.907452299978085
],
[
0.9120568357980514,
4.5528507736674495,
-1.410186364220352
]
] |
[
[
5.353245640749832,
0,
-2.4346189826472853
],
[
-1.1072478243031374,
5.237484238333993,
-2.434618982439049
],
[
0,
0,
7.10267371
]
] |
[
30,
49,
49,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.862361
| 1.3264
| 0.000948
| 121
| 121
|
[
"Zn",
"In",
"Se"
] |
mp-977360
|
mp-977360
|
AcF3
|
# generated using pymatgen
data_AcF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27327538
_cell_length_b 4.27327538
_cell_length_c 4.27327538
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcF3
_chemical_formula_sum 'Ac1 F3'
_cell_volume 55.17821469
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1
F F1 1 0.25000000 0.25000000 0.25000000 1
F F2 1 0.75000000 0.75000000 0.75000000 1
F F3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_AcF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04332400
_cell_length_b 6.04332400
_cell_length_c 6.04332400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcF3
_chemical_formula_sum 'Ac4 F12'
_cell_volume 220.71285856
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1.0
Ac Ac1 1 0.00000000 0.50000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.00000000 0.50000000 1.0
Ac Ac3 1 0.50000000 0.50000000 0.00000000 1.0
F F4 1 0.75000000 0.25000000 0.75000000 1.0
F F5 1 0.75000000 0.25000000 0.25000000 1.0
F F6 1 0.00000000 0.50000000 0.00000000 1.0
F F7 1 0.75000000 0.75000000 0.25000000 1.0
F F8 1 0.75000000 0.75000000 0.75000000 1.0
F F9 1 0.00000000 0.00000000 0.50000000 1.0
F F10 1 0.25000000 0.25000000 0.25000000 1.0
F F11 1 0.25000000 0.25000000 0.75000000 1.0
F F12 1 0.50000000 0.50000000 0.50000000 1.0
F F13 1 0.25000000 0.75000000 0.75000000 1.0
F F14 1 0.25000000 0.75000000 0.25000000 1.0
F F15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.7007650364466005,
2.6168360528494716,
6.40991307
],
[
1.2335883454822,
0.8722786842831575,
2.13663769
],
[
2.467176690964401,
1.7445573685663143,
4.27327538
]
] |
[
[
3.700765036446601,
0,
2.1366376899999997
],
[
1.2335883454821992,
3.4891147371326285,
2.13663769
],
[
0,
0,
4.273275379999999
]
] |
[
89,
9,
9,
9
] |
[
1,
1,
1
] | -4.410594
| 7.4101
| 0.00481
| 225
| 225
|
[
"Ac",
"F"
] |
mp-1103576
|
mp-1103576
|
HoGaCo
|
# generated using pymatgen
data_HoGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40941700
_cell_length_b 6.87394600
_cell_length_c 6.97092800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGaCo
_chemical_formula_sum 'Ho4 Ga4 Co4'
_cell_volume 211.28948538
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.30413000 0.52068700 1
Ho Ho1 1 0.25000000 0.19587000 0.02068700 1
Ho Ho2 1 0.75000000 0.69587000 0.47931300 1
Ho Ho3 1 0.75000000 0.80413000 0.97931300 1
Ga Ga4 1 0.25000000 0.89508200 0.69505500 1
Ga Ga5 1 0.25000000 0.60491800 0.19505500 1
Ga Ga6 1 0.75000000 0.10491800 0.30494500 1
Ga Ga7 1 0.75000000 0.39508200 0.80494500 1
Co Co8 1 0.25000000 0.93739100 0.34186700 1
Co Co9 1 0.25000000 0.56260900 0.84186700 1
Co Co10 1 0.75000000 0.06260900 0.65813300 1
Co Co11 1 0.75000000 0.43739100 0.15813300 1
|
# generated using pymatgen
data_HoGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40941700
_cell_length_b 6.87394600
_cell_length_c 6.97092800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGaCo
_chemical_formula_sum 'Ho4 Ga4 Co4'
_cell_volume 211.28948538
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.30413000 0.52068700 1.0
Ho Ho1 1 0.25000000 0.19587000 0.02068700 1.0
Ho Ho2 1 0.75000000 0.69587000 0.47931300 1.0
Ho Ho3 1 0.75000000 0.80413000 0.97931300 1.0
Ga Ga4 1 0.25000000 0.89508200 0.69505500 1.0
Ga Ga5 1 0.25000000 0.60491800 0.19505500 1.0
Ga Ga6 1 0.75000000 0.10491800 0.30494500 1.0
Ga Ga7 1 0.75000000 0.39508200 0.80494500 1.0
Co Co8 1 0.25000000 0.93739100 0.34186700 1.0
Co Co9 1 0.25000000 0.56260900 0.84186700 1.0
Co Co10 1 0.75000000 0.06260900 0.65813300 1.0
Co Co11 1 0.75000000 0.43739100 0.15813300 1.0
|
[
[
1.1023542499999999,
2.0905731969800003,
3.629671587536
],
[
1.10235425,
1.34639980302,
0.14420758753600016
],
[
3.3070627499999996,
4.78337280302,
3.3412564124640003
],
[
3.3070627499999996,
5.52754619698,
6.826720412464001
],
[
1.1023542499999996,
6.152745333572001,
4.84517836104
],
[
1.1023542499999999,
4.158173666428,
1.3597143610400004
],
[
3.30706275,
0.721200666428,
2.1257496389600004
],
[
3.30706275,
2.715772333572,
5.611213638960001
],
[
1.1023542499999996,
6.443575114886,
2.383130242576
],
[
1.1023542499999999,
3.8673438851140003,
5.868594242576
],
[
3.30706275,
0.430370885114,
4.587797757424
],
[
3.30706275,
3.006602114886,
1.1023337574240004
]
] |
[
[
4.409417,
0,
2.6999892075779625e-16
],
[
-4.2090779832058763e-16,
6.873946,
4.2090779832058763e-16
],
[
0,
0,
6.970928
]
] |
[
67,
67,
67,
67,
31,
31,
31,
31,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.504952
| 0
| 0
| 62
| 62
|
[
"Co",
"Ga",
"Ho"
] |
mp-1226820
|
mp-1226820
|
Cd5TeS4
|
# generated using pymatgen
data_Cd5TeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.38741455
_cell_length_b 15.38741455
_cell_length_c 15.38741455
_cell_angle_alpha 163.92690858
_cell_angle_beta 163.92690858
_cell_angle_gamma 22.80659003
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd5TeS4
_chemical_formula_sum 'Cd5 Te1 S4'
_cell_volume 279.21692740
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80942900 0.80942900 0.00000000 1
Cd Cd1 1 0.19057100 0.19057100 0.00000000 1
Cd Cd2 1 0.59592200 0.59592200 0.00000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
Cd Cd4 1 0.40407800 0.40407800 0.00000000 1
Te Te5 1 0.75000000 0.25000000 0.50000000 1
S S6 1 0.14320800 0.64320800 0.50000000 1
S S7 1 0.54823900 0.04823900 0.50000000 1
S S8 1 0.95176100 0.45176100 0.50000000 1
S S9 1 0.35679200 0.85679200 0.50000000 1
|
# generated using pymatgen
data_Cd5TeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30246600
_cell_length_b 4.30246600
_cell_length_c 30.16732800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd5TeS4
_chemical_formula_sum 'Cd10 Te2 S8'
_cell_volume 558.43385485
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.50000000 0.69057100 1.0
Cd Cd1 1 0.00000000 0.00000000 0.80942900 1.0
Cd Cd2 1 0.50000000 0.50000000 0.90407800 1.0
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.59592200 1.0
Cd Cd5 1 0.00000000 0.00000000 0.19057100 1.0
Cd Cd6 1 0.50000000 0.50000000 0.30942900 1.0
Cd Cd7 1 0.00000000 0.00000000 0.40407800 1.0
Cd Cd8 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd9 1 0.50000000 0.50000000 0.09592200 1.0
Te Te10 1 0.50000000 0.00000000 0.75000000 1.0
Te Te11 1 0.00000000 0.50000000 0.25000000 1.0
S S12 1 0.00000000 0.50000000 0.85679200 1.0
S S13 1 0.50000000 0.00000000 0.95176100 1.0
S S14 1 0.50000000 0.00000000 0.54823900 1.0
S S15 1 0.00000000 0.50000000 0.64320800 1.0
S S16 1 0.50000000 0.00000000 0.35679200 1.0
S S17 1 0.00000000 0.50000000 0.45176100 1.0
S S18 1 0.00000000 0.50000000 0.04823900 1.0
S S19 1 0.50000000 0.00000000 0.14320800 1.0
|
[
[
3.3795964416148587,
3.4476537962229337,
8.548873406728093
],
[
0.7956881622415125,
0.811711504776825,
5.635531136395693
],
[
2.488143951699297,
2.5382494889023786,
2.2350830276125113
],
[
0,
0,
0
],
[
1.6871406521570749,
1.721115812097381,
11.949321515511276
],
[
3.173927099762871,
1.0648413252499398,
7.092202271530472
],
[
0.5554705106784708,
2.7396578365254536,
3.9341685670004427
],
[
2.3315175028042057,
0.20546752275492725,
1.1257624794827223
],
[
4.016336696721536,
1.924215127744952,
13.05864206357822
],
[
1.44724449750853,
3.649390114974186,
10.250235976186197
]
] |
[
[
4.260211897597556,
0,
-0.6015050035009512
],
[
-0.08492729374118492,
4.25936530099976,
-0.6015050033752571
],
[
0,
0,
15.38741455
]
] |
[
48,
48,
48,
48,
48,
52,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.811347
| 0.4669
| 0.029583
| 119
| 119
|
[
"Cd",
"S",
"Te"
] |
mp-861883
|
mp-861883
|
Ac2CuIr
|
# generated using pymatgen
data_Ac2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29449031
_cell_length_b 5.29449031
_cell_length_c 5.29449031
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2CuIr
_chemical_formula_sum 'Ac2 Cu1 Ir1'
_cell_volume 104.94396656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.75000000 0.75000000 0.75000000 1
Ac Ac1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ac2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48754000
_cell_length_b 7.48754000
_cell_length_c 7.48754000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2CuIr
_chemical_formula_sum 'Ac8 Cu4 Ir4'
_cell_volume 419.77586661
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac1 1 0.75000000 0.25000000 0.75000000 1.0
Ac Ac2 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac3 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac4 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac5 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac6 1 0.25000000 0.75000000 0.25000000 1.0
Ac Ac7 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.528387702850184,
1.0807333089674935,
2.6472451549999994
],
[
4.585163108550547,
3.2421999269024813,
7.941735464999997
],
[
3.056775405700366,
2.161466617934987,
5.294490309999998
],
[
0,
0,
0
]
] |
[
[
4.585163108550547,
0,
2.647245154999999
],
[
1.5283877028501816,
4.322933235869976,
2.647245154999999
],
[
0,
0,
5.294490309999999
]
] |
[
89,
89,
29,
77
] |
[
1,
1,
1
] | -0.319664
| 0
| 0
| 225
| 225
|
[
"Ac",
"Cu",
"Ir"
] |
mp-22708
|
mp-22708
|
Th3Co3Sb4
|
# generated using pymatgen
data_Th3Co3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31851695
_cell_length_b 8.31851695
_cell_length_c 8.31851695
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3Co3Sb4
_chemical_formula_sum 'Th6 Co6 Sb8'
_cell_volume 443.11436240
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.37500000 0.25000000 0.62500000 1
Th Th1 1 0.75000000 0.87500000 0.12500000 1
Th Th2 1 0.25000000 0.62500000 0.37500000 1
Th Th3 1 0.62500000 0.37500000 0.25000000 1
Th Th4 1 0.87500000 0.12500000 0.75000000 1
Th Th5 1 0.12500000 0.75000000 0.87500000 1
Co Co6 1 0.12500000 0.87500000 0.25000000 1
Co Co7 1 0.62500000 0.75000000 0.37500000 1
Co Co8 1 0.87500000 0.25000000 0.12500000 1
Co Co9 1 0.25000000 0.12500000 0.87500000 1
Co Co10 1 0.75000000 0.37500000 0.62500000 1
Co Co11 1 0.37500000 0.62500000 0.75000000 1
Sb Sb12 1 0.00000000 0.34074600 0.50000000 1
Sb Sb13 1 0.84074600 0.50000000 0.00000000 1
Sb Sb14 1 0.50000000 0.00000000 0.84074600 1
Sb Sb15 1 0.65925400 0.65925400 0.65925400 1
Sb Sb16 1 0.15925400 0.15925400 0.15925400 1
Sb Sb17 1 0.34074600 0.50000000 0.00000000 1
Sb Sb18 1 0.50000000 0.00000000 0.34074600 1
Sb Sb19 1 0.00000000 0.84074600 0.50000000 1
|
# generated using pymatgen
data_Th3Co3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60539600
_cell_length_b 9.60539600
_cell_length_c 9.60539600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3Co3Sb4
_chemical_formula_sum 'Th12 Co12 Sb16'
_cell_volume 886.22872514
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.37500000 0.00000000 0.25000000 1.0
Th Th1 1 0.00000000 0.75000000 0.12500000 1.0
Th Th2 1 0.00000000 0.25000000 0.37500000 1.0
Th Th3 1 0.25000000 0.37500000 0.00000000 1.0
Th Th4 1 0.75000000 0.12500000 0.00000000 1.0
Th Th5 1 0.12500000 0.00000000 0.75000000 1.0
Th Th6 1 0.87500000 0.50000000 0.75000000 1.0
Th Th7 1 0.50000000 0.25000000 0.62500000 1.0
Th Th8 1 0.50000000 0.75000000 0.87500000 1.0
Th Th9 1 0.75000000 0.87500000 0.50000000 1.0
Th Th10 1 0.25000000 0.62500000 0.50000000 1.0
Th Th11 1 0.62500000 0.50000000 0.25000000 1.0
Co Co12 1 0.75000000 0.37500000 0.50000000 1.0
Co Co13 1 0.12500000 0.50000000 0.25000000 1.0
Co Co14 1 0.37500000 0.50000000 0.75000000 1.0
Co Co15 1 0.50000000 0.75000000 0.37500000 1.0
Co Co16 1 0.50000000 0.25000000 0.12500000 1.0
Co Co17 1 0.25000000 0.12500000 0.50000000 1.0
Co Co18 1 0.25000000 0.87500000 0.00000000 1.0
Co Co19 1 0.62500000 0.00000000 0.75000000 1.0
Co Co20 1 0.87500000 0.00000000 0.25000000 1.0
Co Co21 1 0.00000000 0.25000000 0.87500000 1.0
Co Co22 1 0.00000000 0.75000000 0.62500000 1.0
Co Co23 1 0.75000000 0.62500000 0.00000000 1.0
Sb Sb24 1 0.07962700 0.92037300 0.42037300 1.0
Sb Sb25 1 0.17037300 0.67037300 0.82962700 1.0
Sb Sb26 1 0.67037300 0.82962700 0.17037300 1.0
Sb Sb27 1 0.32962700 0.32962700 0.32962700 1.0
Sb Sb28 1 0.07962700 0.07962700 0.07962700 1.0
Sb Sb29 1 0.92037300 0.42037300 0.07962700 1.0
Sb Sb30 1 0.42037300 0.07962700 0.92037300 1.0
Sb Sb31 1 0.82962700 0.17037300 0.67037300 1.0
Sb Sb32 1 0.57962700 0.42037300 0.92037300 1.0
Sb Sb33 1 0.67037300 0.17037300 0.32962700 1.0
Sb Sb34 1 0.17037300 0.32962700 0.67037300 1.0
Sb Sb35 1 0.82962700 0.82962700 0.82962700 1.0
Sb Sb36 1 0.57962700 0.57962700 0.57962700 1.0
Sb Sb37 1 0.42037300 0.92037300 0.57962700 1.0
Sb Sb38 1 0.92037300 0.57962700 0.42037300 1.0
Sb Sb39 1 0.32962700 0.67037300 0.17037300 1.0
|
[
[
0.49017331215843424,
4.245025404922577,
3.4660487290898296
],
[
3.921386497267471,
5.094030485907092,
0.6932097452186379
],
[
3.9213864972674704,
1.6980101619690307,
4.852468220218638
],
[
5.391906433742773,
0.8490050809845157,
0.6932097449881272
],
[
0.4901733121584341,
2.547015242953547,
-0.6932097459101698
],
[
-2.4508665607921696,
5.943035566891608,
-0.6932097454491482
],
[
3.431213185109037,
4.245025404922577,
3.466048728628808
],
[
3.431213185109036,
2.547015242953547,
-0.6932097463711915
],
[
6.3722530580596395,
0.849005080984516,
3.4660487281677863
],
[
-1.1102230246251565e-16,
1.6980101619690309,
2.0796292375000007
],
[
-1.1102230246251565e-16,
5.094030485907092,
-2.0796292375000003
],
[
-1.4705199364753019,
5.943035566891608,
2.079629237730511
],
[
0.6244964852358335,
5.710381006539259,
0.4415856993538743
],
[
-1.9606932486337354,
3.3960203239380617,
5.607340360285381
],
[
0.6244964852358341,
1.0816596413368649,
4.600844174353875
],
[
2.672393526795804,
3.608948592768005e-16,
-0.9448337926338094
],
[
6.593780024063274,
1.0273098502032657e-16,
-2.3312532849151713
],
[
5.882079745901206,
3.3960203239380617,
-1.3247570992773428
],
[
2.5851897338695693,
4.477679965274926,
-2.331253284286807
],
[
2.585189733869569,
2.3143606826011975,
1.8280051907131942
]
] |
[
[
7.842772994534942,
0,
-2.772838984562724
],
[
-3.9213864972674712,
6.7920406478761235,
-2.772838982718638
],
[
0,
0,
8.31851695
]
] |
[
90,
90,
90,
90,
90,
90,
27,
27,
27,
27,
27,
27,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.800342
| 0
| 0
| 220
| 220
|
[
"Co",
"Sb",
"Th"
] |
mp-1225315
|
mp-1225315
|
Dy2AlCo3
|
# generated using pymatgen
data_Dy2AlCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94623313
_cell_length_b 4.94623313
_cell_length_c 4.94623277
_cell_angle_alpha 65.44602390
_cell_angle_beta 65.44602390
_cell_angle_gamma 65.44602161
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2AlCo3
_chemical_formula_sum 'Dy2 Al1 Co3'
_cell_volume 95.70330874
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63007900 0.63007900 0.63007900 1
Dy Dy1 1 0.36992100 0.36992100 0.36992100 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.00000000 0.50000000 0.00000000 1
Co Co4 1 0.50000000 0.00000000 0.00000000 1
Co Co5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Dy2AlCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34765198
_cell_length_b 5.34765198
_cell_length_c 11.59287902
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2AlCo3
_chemical_formula_sum 'Dy6 Al3 Co9'
_cell_volume 287.10992636
_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
Dy Dy0 1 0.33333333 0.66666667 0.29674567 1.0
Dy Dy1 1 0.33333333 0.66666667 0.03658767 1.0
Dy Dy2 1 0.00000000 0.00000000 0.63007900 1.0
Dy Dy3 1 0.00000000 0.00000000 0.36992100 1.0
Dy Dy4 1 0.66666667 0.33333333 0.96341233 1.0
Dy Dy5 1 0.66666667 0.33333333 0.70325433 1.0
Al Al6 1 0.00000000 0.00000000 0.00000000 1.0
Al Al7 1 0.66666667 0.33333333 0.33333333 1.0
Al Al8 1 0.33333333 0.66666667 0.66666667 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 0.16666667 0.33333333 0.83333333 1.0
Co Co12 1 0.50000000 0.50000000 0.50000000 1.0
Co Co13 1 0.00000000 0.50000000 0.50000000 1.0
Co Co14 1 0.83333333 0.66666667 0.16666667 1.0
Co Co15 1 0.16666667 0.83333333 0.83333333 1.0
Co Co16 1 0.66666667 0.83333333 0.83333333 1.0
Co Co17 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
2.152814972631684,
1.5909282093604666,
3.3503930169819554
],
[
3.6668464486763352,
2.709796024625889,
5.706657047712817
],
[
0,
0,
0
],
[
3.570188290288268,
4.300724233986356,
3.0831129710210785
],
[
0.6603575796342587,
2.150362116993178,
1.027704323673693
],
[
0,
0,
2.473116385
]
] |
[
[
4.498946262039501,
0,
2.055408647347386
],
[
1.3207151592685173,
4.300724233986356,
2.055408647347386
],
[
0,
0,
4.94623277
]
] |
[
66,
66,
13,
27,
27,
27
] |
[
1,
1,
1
] | -0.308897
| 0
| 0.045646
| 166
| 166
|
[
"Al",
"Co",
"Dy"
] |
mp-31094
|
mp-31094
|
Tb2FeSi2
|
# generated using pymatgen
data_Tb2FeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69023780
_cell_length_b 5.69023780
_cell_length_c 10.02398781
_cell_angle_alpha 62.64004072
_cell_angle_beta 62.64004072
_cell_angle_gamma 42.75820026
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2FeSi2
_chemical_formula_sum 'Tb4 Fe2 Si4'
_cell_volume 191.64249787
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.18882400 0.18882400 0.89158100 1
Tb Tb1 1 0.81117600 0.81117600 0.10841900 1
Tb Tb2 1 0.99855800 0.99855800 0.67239500 1
Tb Tb3 1 0.00144200 0.00144200 0.32760500 1
Fe Fe4 1 0.72763500 0.72763500 0.62316300 1
Fe Fe5 1 0.27236500 0.27236500 0.37683700 1
Si Si6 1 0.50193300 0.50193300 0.87268000 1
Si Si7 1 0.49806700 0.49806700 0.12732000 1
Si Si8 1 0.34262900 0.34262900 0.56425300 1
Si Si9 1 0.65737100 0.65737100 0.43574700 1
|
# generated using pymatgen
data_Tb2FeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.59737199
_cell_length_b 4.14860600
_cell_length_c 10.02398781
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.57354239
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2FeSi2
_chemical_formula_sum 'Tb8 Fe4 Si8'
_cell_volume 383.28499544
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.18882400 0.00000000 0.10841900 1.0
Tb Tb1 1 0.81117600 0.00000000 0.89158100 1.0
Tb Tb2 1 0.49855800 0.50000000 0.32760500 1.0
Tb Tb3 1 0.50144200 0.50000000 0.67239500 1.0
Tb Tb4 1 0.68882400 0.50000000 0.10841900 1.0
Tb Tb5 1 0.31117600 0.50000000 0.89158100 1.0
Tb Tb6 1 0.99855800 0.00000000 0.32760500 1.0
Tb Tb7 1 0.00144200 0.00000000 0.67239500 1.0
Fe Fe8 1 0.22763500 0.50000000 0.37683700 1.0
Fe Fe9 1 0.77236500 0.50000000 0.62316300 1.0
Fe Fe10 1 0.72763500 0.00000000 0.37683700 1.0
Fe Fe11 1 0.27236500 0.00000000 0.62316300 1.0
Si Si12 1 0.50193300 0.00000000 0.12732000 1.0
Si Si13 1 0.49806700 0.00000000 0.87268000 1.0
Si Si14 1 0.34262900 0.00000000 0.43574700 1.0
Si Si15 1 0.65737100 0.00000000 0.56425300 1.0
Si Si16 1 0.00193300 0.50000000 0.12732000 1.0
Si Si17 1 0.99806700 0.50000000 0.87268000 1.0
Si Si18 1 0.84262900 0.50000000 0.43574700 1.0
Si Si19 1 0.15737100 0.50000000 0.56425300 1.0
|
[
[
2.200779309784479,
3.8689836755108056,
8.679535953729646
],
[
3.804028615979533,
1.42540222035918,
1.935763559396555
],
[
4.680925991324788,
1.7497363003401758,
7.215610574082689
],
[
1.323881934439224,
3.5446495955298096,
3.399688939043512
],
[
4.751101054909625,
4.879131326899213,
6.920432116967285
],
[
1.2537068708543866,
0.41525456897077045,
3.6948673961589176
],
[
2.268902164052549,
0.653613116388733,
8.39298973645638
],
[
3.735905761711463,
4.640772779481252,
2.2223097766698223
],
[
2.860372606828669,
3.9733783766055693,
5.905078449893007
],
[
3.144435318935343,
1.321007519264415,
4.710221063233195
]
] |
[
[
4.036114570122196,
0,
0.9595368149894508
],
[
1.968693355641816,
5.294385895869985,
0.6874086685615555
],
[
0,
0,
8.968354029575195
]
] |
[
65,
65,
65,
65,
26,
26,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.660291
| 0
| 0.020049
| 12
| 12
|
[
"Fe",
"Si",
"Tb"
] |
mp-19824
|
mp-19824
|
Ca(MnGe)2
|
# generated using pymatgen
data_Ca(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20090834
_cell_length_b 6.20090834
_cell_length_c 6.20090834
_cell_angle_alpha 142.31292457
_cell_angle_beta 142.31292457
_cell_angle_gamma 54.35771305
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(MnGe)2
_chemical_formula_sum 'Ca1 Mn2 Ge2'
_cell_volume 88.50706032
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.25000000 0.75000000 0.50000000 1
Mn Mn2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.37612000 0.37612000 0.00000000 1
Ge Ge4 1 0.62388000 0.62388000 0.00000000 1
|
# generated using pymatgen
data_Ca(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00560000
_cell_length_b 4.00560000
_cell_length_c 11.03247000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(MnGe)2
_chemical_formula_sum 'Ca2 Mn4 Ge4'
_cell_volume 177.01412054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn2 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn4 1 0.50000000 0.00000000 0.25000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge6 1 0.00000000 0.00000000 0.62388000 1.0
Ge Ge7 1 0.50000000 0.50000000 0.87612000 1.0
Ge Ge8 1 0.50000000 0.50000000 0.12388000 1.0
Ge Ge9 1 0.00000000 0.00000000 0.37612000 1.0
|
[
[
0,
0,
0
],
[
0.6165851632582285,
2.823837323337653,
1.806705700171852
],
[
2.732805908562386,
0.9412791077792176,
1.8067057003226519
],
[
1.2597729699331695,
1.4161355920716772,
3.6913619407947924
],
[
2.089618101887445,
2.348980839045193,
-0.07795054030028722
]
] |
[
[
3.7909162812144643,
0,
-1.2937484696019474
],
[
-0.44152520939385004,
3.7651164311168697,
-1.2937484699035473
],
[
0,
0,
6.200908339999999
]
] |
[
20,
25,
25,
32,
32
] |
[
1,
1,
1
] | -0.338268
| 0
| 0
| 139
| 139
|
[
"Ca",
"Mn",
"Ge"
] |
mp-1112485
|
mp-1112485
|
Cs2ScTlF6
|
# generated using pymatgen
data_Cs2ScTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74445236
_cell_length_b 6.74445236
_cell_length_c 6.74445236
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ScTlF6
_chemical_formula_sum 'Cs2 Sc1 Tl1 F6'
_cell_volume 216.93272737
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.78569900 0.21430100 0.21430100 1
F F5 1 0.21430100 0.21430100 0.78569900 1
F F6 1 0.21430100 0.78569900 0.78569900 1
F F7 1 0.21430100 0.78569900 0.21430100 1
F F8 1 0.78569900 0.21430100 0.78569900 1
F F9 1 0.78569900 0.78569900 0.21430100 1
|
# generated using pymatgen
data_Cs2ScTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53809600
_cell_length_b 9.53809600
_cell_length_c 9.53809600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ScTlF6
_chemical_formula_sum 'Cs8 Sc4 Tl4 F24'
_cell_volume 867.73090902
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.00000000 0.21430100 0.00000000 1.0
F F17 1 0.71430100 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78569900 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71430100 1.0
F F20 1 0.00000000 0.50000000 0.28569900 1.0
F F21 1 0.78569900 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71430100 0.50000000 1.0
F F23 1 0.71430100 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28569900 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21430100 1.0
F F26 1 0.00000000 0.00000000 0.78569900 1.0
F F27 1 0.78569900 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21430100 0.50000000 1.0
F F29 1 0.21430100 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78569900 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21430100 1.0
F F32 1 0.50000000 0.50000000 0.78569900 1.0
F F33 1 0.28569900 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71430100 0.00000000 1.0
F F35 1 0.21430100 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28569900 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71430100 1.0
F F38 1 0.50000000 0.00000000 0.28569900 1.0
F F39 1 0.28569900 0.50000000 0.00000000 1.0
|
[
[
1.9469556927913032,
1.376705573042482,
3.37222618
],
[
5.840867078373911,
4.13011671912745,
10.116678540000002
],
[
0,
0,
0
],
[
3.8939113855826073,
2.753411146084966,
6.744452360000001
],
[
2.7814247966330425,
4.326704768135625,
4.817569065200361
],
[
1.668938207683477,
1.180117524034308,
6.74445236
],
[
5.006397974532173,
1.1801175240343087,
8.671335654799643
],
[
2.7814247966330425,
4.326704768135624,
8.671335654799641
],
[
5.006397974532174,
1.1801175240343094,
4.817569065200362
],
[
6.118884563481739,
4.326704768135624,
6.744452360000003
]
] |
[
[
5.840867078373911,
0,
3.3722261800000015
],
[
1.9469556927913036,
5.506822292169933,
3.372226180000001
],
[
0,
0,
6.74445236
]
] |
[
55,
55,
21,
81,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.357215
| 5.2982
| 0
| 225
| 225
|
[
"Cs",
"F",
"Sc",
"Tl"
] |
mp-11982
|
mp-11982
|
Sr2CaTeO6
|
# generated using pymatgen
data_Sr2CaTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93686600
_cell_length_b 5.84812900
_cell_length_c 10.14294281
_cell_angle_alpha 55.00302029
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CaTeO6
_chemical_formula_sum 'Sr4 Ca2 Te2 O12'
_cell_volume 288.48199700
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53875400 0.74139900 0.74943400 1
Sr Sr1 1 0.03875400 0.25860100 0.75056600 1
Sr Sr2 1 0.96124600 0.74139900 0.24943400 1
Sr Sr3 1 0.46124600 0.25860100 0.25056600 1
Ca Ca4 1 0.00000000 0.00000000 0.50000000 1
Ca Ca5 1 0.50000000 0.00000000 0.00000000 1
Te Te6 1 0.00000000 0.50000000 0.00000000 1
Te Te7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.52653300 0.80811300 0.27227700 1
O O9 1 0.02653300 0.19188700 0.22772300 1
O O10 1 0.47346700 0.19188700 0.72772300 1
O O11 1 0.97346700 0.80811300 0.77227700 1
O O12 1 0.76676000 0.64049400 0.54651700 1
O O13 1 0.26676000 0.35950600 0.95348300 1
O O14 1 0.23324000 0.35950600 0.45348300 1
O O15 1 0.73324000 0.64049400 0.04651700 1
O O16 1 0.19154000 0.72770600 0.03915800 1
O O17 1 0.69154000 0.27229400 0.46084200 1
O O18 1 0.80846000 0.27229400 0.96084200 1
O O19 1 0.30846000 0.72770600 0.53915800 1
|
# generated using pymatgen
data_Sr2CaTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84812900
_cell_length_b 5.93686600
_cell_length_c 10.14294281
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.99697971
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CaTeO6
_chemical_formula_sum 'Sr4 Ca2 Te2 O12'
_cell_volume 288.48199712
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25860100 0.46124600 0.74943400 1.0
Sr Sr1 1 0.74139900 0.96124600 0.75056600 1.0
Sr Sr2 1 0.25860100 0.03875400 0.24943400 1.0
Sr Sr3 1 0.74139900 0.53875400 0.25056600 1.0
Ca Ca4 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca5 1 0.00000000 0.50000000 0.00000000 1.0
Te Te6 1 0.50000000 0.00000000 0.00000000 1.0
Te Te7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.19188700 0.47346700 0.27227700 1.0
O O9 1 0.80811300 0.97346700 0.22772300 1.0
O O10 1 0.80811300 0.52653300 0.72772300 1.0
O O11 1 0.19188700 0.02653300 0.77227700 1.0
O O12 1 0.35950600 0.23324000 0.54651700 1.0
O O13 1 0.64049400 0.73324000 0.95348300 1.0
O O14 1 0.64049400 0.76676000 0.45348300 1.0
O O15 1 0.35950600 0.26676000 0.04651700 1.0
O O16 1 0.27229400 0.80846000 0.03915800 1.0
O O17 1 0.72770600 0.30846000 0.46084200 1.0
O O18 1 0.72770600 0.19154000 0.96084200 1.0
O O19 1 0.27229400 0.69154000 0.53915800 1.0
|
[
[
2.8704349625432153,
3.198510304964,
2.0925920519570056
],
[
0.05360942989088766,
0.230077304964,
2.072739967664383
],
[
5.794479354977317,
5.706788695036001,
6.257924071578394
],
[
2.9776538223249887,
2.738355695036,
6.23807198728577
],
[
2.9240443924341015,
0,
4.165332019621387
],
[
-1.8176409859666876e-16,
2.968433,
8.3089761407794
],
[
2.924044392434101,
5.936866,
0.010843949231688096
],
[
-1.8176409859666876e-16,
2.968433,
4.1544880703897
],
[
0.47012785741555446,
3.1259558655779998,
6.0483765342538796
],
[
2.453916535018547,
0.15752286557800002,
6.42593162614691
],
[
5.377960927452649,
2.8109101344220004,
2.2822875049888975
],
[
3.394172249849656,
5.779343134422,
1.9047324130958672
],
[
1.0936569317469875,
4.55215137416,
3.772035302828599
],
[
1.8303874606871138,
1.58371837416,
0.39329671679279
],
[
4.754431853121216,
1.3847146258400003,
4.5586287364141755
],
[
4.017701324181089,
4.35314762584,
7.937367322449987
],
[
4.484688757919169,
1.1371473136399999,
8.000244921625978
],
[
4.287444419383135,
4.10558031364,
4.4957511372381855
],
[
1.3634000269490318,
4.79971868636,
0.33041911761679865
],
[
1.560644365485068,
1.8312856863600004,
3.8349129020045902
]
] |
[
[
5.848088784868203,
0,
0.021687898463375325
],
[
-3.635281971933375e-16,
5.936866,
3.635281971933375e-16
],
[
0,
0,
8.3089761407794
]
] |
[
38,
38,
38,
38,
20,
20,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.804328
| 3.2226
| 0
| 14
| 14
|
[
"Ca",
"O",
"Sr",
"Te"
] |
mp-11112
|
mp-11112
|
Tb(BO2)3
|
# generated using pymatgen
data_Tb(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51827795
_cell_length_b 6.51827795
_cell_length_c 6.51827795
_cell_angle_alpha 123.62810914
_cell_angle_beta 106.17506654
_cell_angle_gamma 99.64985901
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(BO2)3
_chemical_formula_sum 'Tb2 B6 O12'
_cell_volume 202.73725524
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.75000000 0.00000000 0.75000000 1
Tb Tb1 1 0.25000000 0.00000000 0.25000000 1
B B2 1 0.25000000 0.50000000 0.75000000 1
B B3 1 0.75000000 0.50000000 0.25000000 1
B B4 1 0.18241500 0.80107600 0.61866100 1
B B5 1 0.68241500 0.56375400 0.88133900 1
B B6 1 0.81758500 0.19892400 0.38133900 1
B B7 1 0.31758500 0.43624600 0.11866100 1
O O8 1 0.04783500 0.24379000 0.49941500 1
O O9 1 0.33733100 0.90157400 0.56424300 1
O O10 1 0.83733100 0.77308800 0.93575700 1
O O11 1 0.66266900 0.09842600 0.43575700 1
O O12 1 0.45216500 0.45158000 0.69595500 1
O O13 1 0.25562500 0.75621000 0.80404500 1
O O14 1 0.54783500 0.54842000 0.30404500 1
O O15 1 0.74437500 0.24379000 0.19595500 1
O O16 1 0.95216500 0.75621000 0.50058500 1
O O17 1 0.75562500 0.45158000 0.99941500 1
O O18 1 0.16266900 0.22691200 0.06424300 1
O O19 1 0.24437500 0.54842000 0.00058500 1
|
# generated using pymatgen
data_Tb(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15761600
_cell_length_b 7.82968000
_cell_length_c 8.41021200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(BO2)3
_chemical_formula_sum 'Tb4 B12 O24'
_cell_volume 405.47451097
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.75000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.25000000 0.00000000 1.0
Tb Tb2 1 0.50000000 0.25000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.75000000 0.50000000 1.0
B B4 1 0.50000000 0.25000000 0.00000000 1.0
B B5 1 0.50000000 0.75000000 0.00000000 1.0
B B6 1 0.88133900 0.50000000 0.68241500 1.0
B B7 1 0.61866100 0.50000000 0.18241500 1.0
B B8 1 0.11866100 0.50000000 0.31758500 1.0
B B9 1 0.38133900 0.50000000 0.81758500 1.0
B B10 1 0.00000000 0.75000000 0.50000000 1.0
B B11 1 0.00000000 0.25000000 0.50000000 1.0
B B12 1 0.38133900 0.00000000 0.18241500 1.0
B B13 1 0.11866100 0.00000000 0.68241500 1.0
B B14 1 0.61866100 0.00000000 0.81758500 1.0
B B15 1 0.88133900 0.00000000 0.31758500 1.0
O O16 1 0.65231500 0.15173000 0.89610500 1.0
O O17 1 0.93575700 0.50000000 0.83733100 1.0
O O18 1 0.56424300 0.50000000 0.33733100 1.0
O O19 1 0.06424300 0.50000000 0.16266900 1.0
O O20 1 0.65231500 0.34827000 0.10389500 1.0
O O21 1 0.34768500 0.15173000 0.10389500 1.0
O O22 1 0.34768500 0.65173000 0.89610500 1.0
O O23 1 0.65231500 0.84827000 0.89610500 1.0
O O24 1 0.34768500 0.84827000 0.10389500 1.0
O O25 1 0.65231500 0.65173000 0.10389500 1.0
O O26 1 0.43575700 0.50000000 0.66266900 1.0
O O27 1 0.34768500 0.34827000 0.89610500 1.0
O O28 1 0.15231500 0.65173000 0.39610500 1.0
O O29 1 0.43575700 0.00000000 0.33733100 1.0
O O30 1 0.06424300 0.00000000 0.83733100 1.0
O O31 1 0.56424300 0.00000000 0.66266900 1.0
O O32 1 0.15231500 0.84827000 0.60389500 1.0
O O33 1 0.84768500 0.65173000 0.60389500 1.0
O O34 1 0.84768500 0.15173000 0.39610500 1.0
O O35 1 0.15231500 0.34827000 0.39610500 1.0
O O36 1 0.84768500 0.34827000 0.60389500 1.0
O O37 1 0.15231500 0.15173000 0.60389500 1.0
O O38 1 0.93575700 0.00000000 0.16266900 1.0
O O39 1 0.84768500 0.84827000 0.39610500 1.0
|
[
[
7.317406020515908,
4.298003575319434,
5.899887482592458
],
[
6.05742990168031,
1.4326678584398114,
8.251117724100244
],
[
3.3437089805490547,
1.4326678584398114,
6.796890276425646
],
[
4.603685099384654,
4.298003575319434,
4.445660034917861
],
[
5.120017198579266,
4.685311004170053,
8.4534844817584
],
[
5.148092432633091,
1.8199752872904302,
4.9766771064353055
],
[
2.8273768813544415,
1.045360429589193,
2.789065829585108
],
[
2.7993016473006187,
3.9106961464688155,
6.265873204908202
],
[
3.6206804458883055,
1.4649028852547075,
8.265699297369125
],
[
5.865784388336375,
3.7975383083378063,
7.771238253357254
],
[
5.3031585620457165,
0.9322025914581823,
3.977886281043934
],
[
2.0816096915973334,
1.93313312542144,
3.471312057986254
],
[
4.7200991236182315,
1.4004328316249157,
6.214083870252394
],
[
2.571466102417906,
0.2741266680338737,
6.25230283881405
],
[
3.2272949563154762,
4.3302386021343295,
5.028466441091114
],
[
5.375927977515802,
5.456544765725372,
4.990247472529458
],
[
4.326713634045403,
4.265768548504537,
2.976851013974384
],
[
5.484803829661934,
3.1394623849134966,
4.7870752120764894
],
[
2.644235517887992,
4.798468842301063,
7.264664030299574
],
[
2.462590250271775,
2.591209048845749,
6.4554750992670185
]
] |
[
[
5.42744184226251,
0,
2.9084548953491947
],
[
2.5199522376711982,
5.7306714337592455,
1.8158174664893711
],
[
0,
0,
6.518277949504942
]
] |
[
65,
65,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.161512
| 5.1907
| 0.036108
| 72
| 72
|
[
"B",
"O",
"Tb"
] |
mp-1080181
|
mp-1080181
|
Pr2InNi2
|
# generated using pymatgen
data_Pr2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62948500
_cell_length_b 7.62948500
_cell_length_c 3.82054000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2InNi2
_chemical_formula_sum 'Pr4 In2 Ni4'
_cell_volume 222.38997090
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67605100 0.17605100 0.50000000 1
Pr Pr1 1 0.32394900 0.82394900 0.50000000 1
Pr Pr2 1 0.17605100 0.32394900 0.50000000 1
Pr Pr3 1 0.82394900 0.67605100 0.50000000 1
In In4 1 0.50000000 0.50000000 0.00000000 1
In In5 1 0.00000000 0.00000000 0.00000000 1
Ni Ni6 1 0.11660700 0.61660700 0.00000000 1
Ni Ni7 1 0.88339300 0.38339300 0.00000000 1
Ni Ni8 1 0.61660700 0.88339300 0.00000000 1
Ni Ni9 1 0.38339300 0.11660700 0.00000000 1
|
# generated using pymatgen
data_Pr2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62948500
_cell_length_b 7.62948500
_cell_length_c 3.82054000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2InNi2
_chemical_formula_sum 'Pr4 In2 Ni4'
_cell_volume 222.38997090
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17605100 0.67605100 0.50000000 1.0
Pr Pr1 1 0.82394900 0.32394900 0.50000000 1.0
Pr Pr2 1 0.32394900 0.17605100 0.50000000 1.0
Pr Pr3 1 0.67605100 0.82394900 0.50000000 1.0
In In4 1 0.50000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.61660700 0.11660700 0.00000000 1.0
Ni Ni7 1 0.38339300 0.88339300 0.00000000 1.0
Ni Ni8 1 0.88339300 0.61660700 0.00000000 1.0
Ni Ni9 1 0.11660700 0.38339300 0.00000000 1.0
|
[
[
1.9102700000000001,
5.157920963734998,
1.3431784637350006
],
[
1.9102699999999997,
2.4715640362649998,
6.286306536265
],
[
1.91027,
1.3431784637350002,
2.471564036265
],
[
1.9102699999999995,
6.286306536265,
5.157920963734999
],
[
-2.3358560960981857e-16,
3.8147425,
3.8147425000000004
],
[
0,
0,
0
],
[
-5.447543435954421e-17,
0.889651357395,
4.704393857395
],
[
-4.126957848600929e-16,
6.7398336426049985,
2.9250911426050004
],
[
-2.8806104396936284e-16,
4.704393857395,
6.739833642604999
],
[
3.82054,
2.925091142605,
0.8896513573950005
]
] |
[
[
3.82054,
0,
2.3394060410072145e-16
],
[
-4.671712192196372e-16,
7.629485,
4.671712192196372e-16
],
[
0,
0,
7.629485
]
] |
[
59,
59,
59,
59,
49,
49,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.408725
| 0
| 0
| 127
| 127
|
[
"In",
"Ni",
"Pr"
] |
mp-20713
|
mp-20713
|
PuSi
|
# generated using pymatgen
data_PuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88562000
_cell_length_b 5.74846500
_cell_length_c 7.87099600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSi
_chemical_formula_sum 'Pu4 Si4'
_cell_volume 175.80932602
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.25000000 0.39380400 0.67604200 1
Pu Pu1 1 0.75000000 0.60619600 0.32395800 1
Pu Pu2 1 0.75000000 0.89380400 0.82395800 1
Pu Pu3 1 0.25000000 0.10619600 0.17604200 1
Si Si4 1 0.25000000 0.88163600 0.53245000 1
Si Si5 1 0.75000000 0.11836400 0.46755000 1
Si Si6 1 0.75000000 0.38163600 0.96755000 1
Si Si7 1 0.25000000 0.61836400 0.03245000 1
|
# generated using pymatgen
data_PuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88562000
_cell_length_b 5.74846500
_cell_length_c 7.87099600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSi
_chemical_formula_sum 'Pu4 Si4'
_cell_volume 175.80932602
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.25000000 0.39380400 0.67604200 1.0
Pu Pu1 1 0.75000000 0.60619600 0.32395800 1.0
Pu Pu2 1 0.75000000 0.89380400 0.82395800 1.0
Pu Pu3 1 0.25000000 0.10619600 0.17604200 1.0
Si Si4 1 0.25000000 0.88163600 0.53245000 1.0
Si Si5 1 0.75000000 0.11836400 0.46755000 1.0
Si Si6 1 0.75000000 0.38163600 0.96755000 1.0
Si Si7 1 0.25000000 0.61836400 0.03245000 1.0
|
[
[
0.9714049999999999,
2.26376851086,
5.321123877832
],
[
2.914215,
3.48469648914,
2.5498721221680007
],
[
2.9142149999999996,
5.138001010860001,
6.485370122168
],
[
0.971405,
0.61046398914,
1.385625877832
],
[
0.9714049999999996,
5.06805368874,
4.1909118202
],
[
2.914215,
0.68041131126,
3.6800841798
],
[
2.914215,
2.19382118874,
7.6155821798000005
],
[
0.9714049999999997,
3.5546438112600005,
0.25541382020000025
]
] |
[
[
3.88562,
0,
2.3792560478514693e-16
],
[
-3.519919631130295e-16,
5.748465,
3.519919631130295e-16
],
[
0,
0,
7.870996
]
] |
[
94,
94,
94,
94,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.436344
| 0
| 0
| 62
| 62
|
[
"Pu",
"Si"
] |
mp-1217152
|
mp-1217152
|
Ti2O
|
# generated using pymatgen
data_Ti2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95158800
_cell_length_b 4.66248200
_cell_length_c 8.25180606
_cell_angle_alpha 87.90985776
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O
_chemical_formula_sum 'Ti6 O3'
_cell_volume 113.48354065
_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
Ti Ti0 1 0.50000000 0.26463000 0.08559700 1
Ti Ti1 1 0.50000000 0.74578200 0.57164000 1
Ti Ti2 1 0.50000000 0.73537000 0.91440300 1
Ti Ti3 1 0.50000000 0.25421800 0.42836000 1
Ti Ti4 1 0.00000000 0.25067100 0.75707400 1
Ti Ti5 1 0.00000000 0.74932900 0.24292600 1
O O6 1 0.00000000 0.29297000 0.25857500 1
O O7 1 0.00000000 0.70703000 0.74142500 1
O O8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66248200
_cell_length_b 2.95158800
_cell_length_c 8.25180606
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.09014224
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O
_chemical_formula_sum 'Ti6 O3'
_cell_volume 113.48354062
_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
Ti Ti0 1 0.26463000 0.50000000 0.91440300 1.0
Ti Ti1 1 0.74578200 0.50000000 0.42836000 1.0
Ti Ti2 1 0.73537000 0.50000000 0.08559700 1.0
Ti Ti3 1 0.25421800 0.50000000 0.57164000 1.0
Ti Ti4 1 0.25067100 0.00000000 0.24292600 1.0
Ti Ti5 1 0.74932900 0.00000000 0.75707400 1.0
O O6 1 0.29297000 0.00000000 0.74142500 1.0
O O7 1 0.70703000 0.00000000 0.25857500 1.0
O O8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.4757939999999998,
3.4263682515058007,
0.5812809199424224
],
[
1.475794,
1.1844982582391201,
4.6738329028285746
],
[
1.475794,
1.2330117225287678,
7.5004761533224675
],
[
1.4757939999999998,
3.474881715795448,
3.407924170436317
],
[
-2.137871144409025e-16,
3.491408536563349,
6.119805183887208
],
[
-7.151762411973304e-17,
1.1679714374712191,
1.9619518893776833
],
[
-2.0171900930452618e-16,
3.294321423041661,
2.013481016873176
],
[
-8.358572925610937e-17,
1.3650585509929072,
6.068276056391715
],
[
0,
0,
0
]
] |
[
[
2.951588,
0,
1.807326398300869e-16
],
[
-2.8530473856063557e-16,
4.659379974034568,
-0.17004898673510993
],
[
0,
0,
8.25180606
]
] |
[
22,
22,
22,
22,
22,
22,
8,
8,
8
] |
[
1,
1,
1
] | -1.985759
| 0
| 0.049777
| 10
| 10
|
[
"O",
"Ti"
] |
mp-1189627
|
mp-1189627
|
Th2FeSe5
|
# generated using pymatgen
data_Th2FeSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52325786
_cell_length_b 8.52325786
_cell_length_c 7.57634252
_cell_angle_alpha 83.35569763
_cell_angle_beta 83.35569763
_cell_angle_gamma 46.39923237
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2FeSe5
_chemical_formula_sum 'Th4 Fe2 Se10'
_cell_volume 395.40148152
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.11042800 0.67561900 0.08136300 1
Th Th1 1 0.32438100 0.88957200 0.41863700 1
Th Th2 1 0.88957200 0.32438100 0.91863700 1
Th Th3 1 0.67561900 0.11042800 0.58136300 1
Fe Fe4 1 0.00000000 0.50000000 0.50000000 1
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1
Se Se6 1 0.91938000 0.08062000 0.25000000 1
Se Se7 1 0.08062000 0.91938000 0.75000000 1
Se Se8 1 0.28892900 0.53178700 0.42990300 1
Se Se9 1 0.46821300 0.71107100 0.07009700 1
Se Se10 1 0.71107100 0.46821300 0.57009700 1
Se Se11 1 0.53178700 0.28892900 0.92990300 1
Se Se12 1 0.14116100 0.30018100 0.18849200 1
Se Se13 1 0.69981900 0.85883900 0.31150800 1
Se Se14 1 0.85883900 0.69981900 0.81150800 1
Se Se15 1 0.30018100 0.14116100 0.68849200 1
|
# generated using pymatgen
data_Th2FeSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.66809999
_cell_length_b 6.71523200
_cell_length_c 7.57634252
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.23183672
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2FeSe5
_chemical_formula_sum 'Th8 Fe4 Se20'
_cell_volume 790.80296273
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.60697650 0.28259550 0.08136300 1.0
Th Th1 1 0.89302350 0.78259550 0.41863700 1.0
Th Th2 1 0.89302350 0.21740450 0.91863700 1.0
Th Th3 1 0.60697650 0.71740450 0.58136300 1.0
Th Th4 1 0.10697650 0.78259550 0.08136300 1.0
Th Th5 1 0.39302350 0.28259550 0.41863700 1.0
Th Th6 1 0.39302350 0.71740450 0.91863700 1.0
Th Th7 1 0.10697650 0.21740450 0.58136300 1.0
Fe Fe8 1 0.75000000 0.25000000 0.50000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.00000000 1.0
Fe Fe10 1 0.25000000 0.75000000 0.50000000 1.0
Fe Fe11 1 0.25000000 0.25000000 0.00000000 1.0
Se Se12 1 0.00000000 0.08062000 0.25000000 1.0
Se Se13 1 0.00000000 0.91938000 0.75000000 1.0
Se Se14 1 0.58964200 0.12142900 0.42990300 1.0
Se Se15 1 0.91035800 0.62142900 0.07009700 1.0
Se Se16 1 0.91035800 0.37857100 0.57009700 1.0
Se Se17 1 0.58964200 0.87857100 0.92990300 1.0
Se Se18 1 0.77932900 0.07951000 0.18849200 1.0
Se Se19 1 0.72067100 0.57951000 0.31150800 1.0
Se Se20 1 0.72067100 0.42049000 0.81150800 1.0
Se Se21 1 0.77932900 0.92049000 0.68849200 1.0
Se Se22 1 0.50000000 0.58062000 0.25000000 1.0
Se Se23 1 0.50000000 0.41938000 0.75000000 1.0
Se Se24 1 0.08964200 0.62142900 0.42990300 1.0
Se Se25 1 0.41035800 0.12142900 0.07009700 1.0
Se Se26 1 0.41035800 0.87857100 0.57009700 1.0
Se Se27 1 0.08964200 0.37857100 0.92990300 1.0
Se Se28 1 0.27932900 0.57951000 0.18849200 1.0
Se Se29 1 0.22067100 0.07951000 0.31150800 1.0
Se Se30 1 0.22067100 0.92049000 0.81150800 1.0
Se Se31 1 0.27932900 0.42049000 0.68849200 1.0
|
[
[
1.9715832332184866,
0.6115301664217392,
0.8941442100291833
],
[
0.5242987124566031,
3.146505835334213,
6.04057181277228
],
[
3.824927666859626,
6.904541837090166,
4.107121348212803
],
[
5.272212187621508,
4.369566168177691,
-1.039306254530295
],
[
2.898255450039056,
3.758036001755952,
2.500632779120992
],
[
-0.37571386045580285,
7.516072003511905,
3.3850065977235024
],
[
5.58069153522572,
1.8790180008779758,
-2.6512558256110426
],
[
0.21581936485239223,
5.637054002633929,
-0.8707364761469729
],
[
2.7283953560523346,
3.2311819025257784,
-0.08737541786127215
],
[
1.7569983133599336,
0.526854099230174,
6.169401402289848
],
[
3.0681155440257775,
4.284890100986126,
5.088640976103257
],
[
4.039512586718179,
6.989217904281731,
-1.1681358440478646
],
[
4.248621102707048,
1.4167194440859658,
2.745069726223832
],
[
0.7542395461788617,
2.3413165576699866,
3.115173730703351
],
[
1.5478897973710644,
6.099352559425939,
2.256195832018153
],
[
5.042271353899251,
5.174755445841918,
1.8860918275386314
]
] |
[
[
6.172224760533915,
0,
-2.6453699694815183
],
[
-0.37571386045580285,
7.516072003511905,
-0.8766223322764972
],
[
0,
0,
8.52325786
]
] |
[
90,
90,
90,
90,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.603597
| 0.0726
| 0.057111
| 15
| 15
|
[
"Fe",
"Se",
"Th"
] |
mp-1208911
|
mp-1208911
|
Sm4As3
|
# generated using pymatgen
data_Sm4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71157690
_cell_length_b 7.71157690
_cell_length_c 7.71157690
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4As3
_chemical_formula_sum 'Sm8 As6'
_cell_volume 353.02681192
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36490400 0.36490400 0.36490400 1
Sm Sm1 1 0.13509600 0.50000000 0.00000000 1
Sm Sm2 1 0.00000000 0.13509600 0.50000000 1
Sm Sm3 1 0.86490400 0.86490400 0.86490400 1
Sm Sm4 1 0.50000000 0.00000000 0.13509600 1
Sm Sm5 1 0.63509600 0.50000000 0.00000000 1
Sm Sm6 1 0.50000000 0.00000000 0.63509600 1
Sm Sm7 1 0.00000000 0.63509600 0.50000000 1
As As8 1 0.12500000 0.87500000 0.25000000 1
As As9 1 0.37500000 0.62500000 0.75000000 1
As As10 1 0.87500000 0.25000000 0.12500000 1
As As11 1 0.62500000 0.75000000 0.37500000 1
As As12 1 0.25000000 0.12500000 0.87500000 1
As As13 1 0.75000000 0.37500000 0.62500000 1
|
# generated using pymatgen
data_Sm4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90456200
_cell_length_b 8.90456200
_cell_length_c 8.90456200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4As3
_chemical_formula_sum 'Sm16 As12'
_cell_volume 706.05362352
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18245200 0.18245200 0.18245200 1.0
Sm Sm1 1 0.81754800 0.31754800 0.18245200 1.0
Sm Sm2 1 0.18245200 0.81754800 0.31754800 1.0
Sm Sm3 1 0.43245200 0.43245200 0.43245200 1.0
Sm Sm4 1 0.31754800 0.18245200 0.81754800 1.0
Sm Sm5 1 0.06754800 0.56754800 0.93245200 1.0
Sm Sm6 1 0.56754800 0.93245200 0.06754800 1.0
Sm Sm7 1 0.93245200 0.06754800 0.56754800 1.0
Sm Sm8 1 0.68245200 0.68245200 0.68245200 1.0
Sm Sm9 1 0.31754800 0.81754800 0.68245200 1.0
Sm Sm10 1 0.68245200 0.31754800 0.81754800 1.0
Sm Sm11 1 0.93245200 0.93245200 0.93245200 1.0
Sm Sm12 1 0.81754800 0.68245200 0.31754800 1.0
Sm Sm13 1 0.56754800 0.06754800 0.43245200 1.0
Sm Sm14 1 0.06754800 0.43245200 0.56754800 1.0
Sm Sm15 1 0.43245200 0.56754800 0.06754800 1.0
As As16 1 0.75000000 0.37500000 0.50000000 1.0
As As17 1 0.25000000 0.12500000 0.50000000 1.0
As As18 1 0.37500000 0.50000000 0.75000000 1.0
As As19 1 0.12500000 0.50000000 0.25000000 1.0
As As20 1 0.50000000 0.75000000 0.37500000 1.0
As As21 1 0.50000000 0.25000000 0.12500000 1.0
As As22 1 0.25000000 0.87500000 0.00000000 1.0
As As23 1 0.75000000 0.62500000 0.00000000 1.0
As As24 1 0.87500000 0.00000000 0.25000000 1.0
As As25 1 0.62500000 0.00000000 0.75000000 1.0
As As26 1 0.00000000 0.25000000 0.87500000 1.0
As As27 1 0.00000000 0.75000000 0.62500000 1.0
|
[
[
4.6174936837819525,
1.96080342536681e-16,
-1.6325305483512798
],
[
-1.817636106896419,
3.148238086118377,
-0.24345962349934375
],
[
1.3265253719018606,
3.998866831082874,
0.9379950854979273
],
[
0.9822214699891139,
5.312735917494649e-16,
-0.34726773111476644
],
[
3.1441614787982792,
5.445847427272257,
-1.6325305481203285
],
[
-1.8176361068964189,
3.148238086118377,
3.612328826500657
],
[
1.326525371901861,
2.2976093411538807,
4.793783535497927
],
[
3.1441614787982797,
0.850628744964497,
2.223257901879671
],
[
3.1808631870687316,
3.9352976076479713,
3.2131570411680515
],
[
-1.3632270801723143,
5.50941665070716,
1.9278942252136921
],
[
5.90731734741336,
0.7870595215295945,
3.2131570407406675
],
[
3.180863187068732,
2.3611785645887835,
-0.6426314088319482
],
[
1.5151522105929092e-16,
1.5741190430591891,
1.9278942250000002
],
[
-8.881784197001252e-16,
4.722357129177565,
-1.927894224999999
]
] |
[
[
7.2705444275856745,
0,
-2.5705256344730247
],
[
-3.635272213792838,
6.296476172236754,
-2.5705256327634878
],
[
0,
0,
7.7115769
]
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -1.270735
| 0
| 0.031834
| 220
| 220
|
[
"As",
"Sm"
] |
mp-570673
|
mp-570673
|
ScNi5
|
# generated using pymatgen
data_ScNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72779562
_cell_length_b 4.72779562
_cell_length_c 3.95772700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999467
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNi5
_chemical_formula_sum 'Sc1 Ni5'
_cell_volume 76.61148428
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1
Ni Ni2 1 0.66666700 0.33333300 0.00000000 1
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1
Ni Ni4 1 0.33333300 0.66666700 0.00000000 1
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_ScNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72779562
_cell_length_b 4.72779562
_cell_length_c 3.95772700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNi5
_chemical_formula_sum 'Sc1 Ni5'
_cell_volume 76.61148020
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.978863500000001,
2.047195665362428,
3.545846524557483
],
[
5.225219496657018e-16,
1.3647971102416194,
2.3638976830383216
],
[
1.9788635000000017,
4.094391330724856,
-3.808850346231907e-7
],
[
3.957727000000001,
2.729594220483238,
-2.5392335642892736e-7
],
[
1.978863500000001,
2.047195665362428,
1.181948714557483
]
] |
[
[
3.957727,
0,
2.4234088512245285e-16
],
[
1.5675658489971045e-15,
4.094391330724856,
-2.3638981908850347
],
[
0,
0,
4.72779562
]
] |
[
21,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.283384
| 0
| 0.00856
| 191
| 191
|
[
"Sc",
"Ni"
] |
mp-862866
|
mp-862866
|
PaTe3
|
# generated using pymatgen
data_PaTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70213151
_cell_length_b 6.70213151
_cell_length_c 5.66066000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999511
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaTe3
_chemical_formula_sum 'Pa2 Te6'
_cell_volume 220.20319373
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.66666700 0.33333300 0.25000000 1
Pa Pa1 1 0.33333300 0.66666700 0.75000000 1
Te Te2 1 0.82444200 0.17555800 0.75000000 1
Te Te3 1 0.35111700 0.17555800 0.75000000 1
Te Te4 1 0.82444200 0.64888300 0.75000000 1
Te Te5 1 0.17555800 0.82444200 0.25000000 1
Te Te6 1 0.64888300 0.82444200 0.25000000 1
Te Te7 1 0.17555800 0.35111700 0.25000000 1
|
# generated using pymatgen
data_PaTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70213151
_cell_length_b 6.70213151
_cell_length_c 5.66066000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaTe3
_chemical_formula_sum 'Pa2 Te6'
_cell_volume 220.20318322
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.66666667 0.33333333 0.25000000 1.0
Pa Pa1 1 0.33333333 0.66666667 0.75000000 1.0
Te Te2 1 0.82444200 0.17555800 0.75000000 1.0
Te Te3 1 0.35111600 0.17555800 0.75000000 1.0
Te Te4 1 0.82444200 0.64888400 0.75000000 1.0
Te Te5 1 0.17555800 0.82444200 0.25000000 1.0
Te Te6 1 0.64888400 0.82444200 0.25000000 1.0
Te Te7 1 0.17555800 0.35111600 0.25000000 1.0
|
[
[
4.245495000000001,
1.934738811055403,
3.351065589876626
],
[
1.4151650000000022,
3.869477622110806,
-3.302467499946696e-7
],
[
1.4151650000000011,
1.0189766285737918,
1.7649191184826811
],
[
1.4151650000000013,
3.7662573718021877,
3.351062082496993
],
[
1.4151650000000005,
1.0189766285737931,
4.9372055154534324
],
[
4.245495000000002,
4.785239804592416,
1.5861461411471935
],
[
4.245495000000001,
2.0379590613640204,
0.000003177132882841894
],
[
4.245495000000002,
4.785239804592415,
-1.5861402558235564
]
] |
[
[
5.66066,
0,
3.4661545750307284e-16
],
[
2.222184135781757e-15,
5.804216433166208,
-3.3510662503701254
],
[
0,
0,
6.702131510000001
]
] |
[
91,
91,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.741593
| 0
| 0
| 194
| 194
|
[
"Pa",
"Te"
] |
mp-849459
|
mp-849459
|
Li2FeO2F
|
# generated using pymatgen
data_Li2FeO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11365160
_cell_length_b 5.11365116
_cell_length_c 5.23238338
_cell_angle_alpha 77.95630674
_cell_angle_beta 102.04311538
_cell_angle_gamma 62.80108431
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FeO2F
_chemical_formula_sum 'Li4 Fe2 O4 F2'
_cell_volume 111.50985109
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25766600 0.24449400 0.74414800 1
Li Li1 1 0.75551600 0.74232900 0.24415200 1
Li Li2 1 0.55915600 0.60745400 0.77730800 1
Li Li3 1 0.39254700 0.44084400 0.27730400 1
Fe Fe4 1 0.13721800 0.06659700 0.24614600 1
Fe Fe5 1 0.93339000 0.86278800 0.74615600 1
O O6 1 0.14876400 0.70547900 0.49983700 1
O O7 1 0.29452900 0.85122900 0.99983300 1
O O8 1 0.99556700 0.49152100 0.00449500 1
O O9 1 0.50847500 0.00443200 0.50449300 1
F F10 1 0.67645700 0.15928400 0.97806300 1
F F11 1 0.84071300 0.32355000 0.47806200 1
|
# generated using pymatgen
data_Li2FeO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32860585
_cell_length_b 8.72947200
_cell_length_c 5.23238338
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.60764335
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FeO2F
_chemical_formula_sum 'Li8 Fe4 O8 F4'
_cell_volume 223.01970252
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49341100 0.24892300 0.25585200 1.0
Li Li1 1 0.49341100 0.75107700 0.75585200 1.0
Li Li2 1 0.52414600 0.91669800 0.22269200 1.0
Li Li3 1 0.52414600 0.08330200 0.72269200 1.0
Li Li4 1 0.99341100 0.74892300 0.25585200 1.0
Li Li5 1 0.99341100 0.25107700 0.75585200 1.0
Li Li6 1 0.02414600 0.41669800 0.22269200 1.0
Li Li7 1 0.02414600 0.58330200 0.72269200 1.0
Fe Fe8 1 0.46468650 0.39809550 0.75385400 1.0
Fe Fe9 1 0.46468650 0.60190450 0.25385400 1.0
Fe Fe10 1 0.96468650 0.89809550 0.75385400 1.0
Fe Fe11 1 0.96468650 0.10190450 0.25385400 1.0
O O12 1 0.77835450 0.07288150 0.50016300 1.0
O O13 1 0.77835450 0.92711850 0.00016300 1.0
O O14 1 0.24797400 0.75645900 0.99550500 1.0
O O15 1 0.24797400 0.24354100 0.49550500 1.0
O O16 1 0.27835450 0.57288150 0.50016300 1.0
O O17 1 0.27835450 0.42711850 0.00016300 1.0
O O18 1 0.74797400 0.25645900 0.99550500 1.0
O O19 1 0.74797400 0.74354100 0.49550500 1.0
F F20 1 0.24141050 0.08213250 0.02193700 1.0
F F21 1 0.24141050 0.91786750 0.52193700 1.0
F F22 1 0.74141050 0.58213250 0.02193700 1.0
F F23 1 0.74141050 0.41786750 0.52193700 1.0
|
[
[
3.1038901670196593,
1.0980088250943645,
2.8126240919817116
],
[
-0.6890000939058291,
3.2195292956773267,
0.19646239264610163
],
[
0.4995138297176237,
2.382767701615521,
3.0517337149392403
],
[
1.7688613072397312,
1.6727859720115095,
0.43551163983713836
],
[
4.308854065278115,
0.5847359564777602,
0.14558244402593046
],
[
-1.757029347138905,
3.9775152998642787,
2.7618868172180107
],
[
1.083522742557292,
0.6339376745722687,
2.142360338269657
],
[
-0.026940723816832258,
1.2550955160798016,
4.758522432802564
],
[
-0.06304277336676012,
4.242474179646216,
-1.5812503392917885
],
[
3.6479456237013452,
2.1667974716876,
1.0349095624396851
],
[
2.433807040724892,
2.882630055175532,
3.498808081682065
],
[
1.182341333110369,
3.58258479338197,
0.8826300994141223
]
] |
[
[
5.001093381048544,
0,
-1.067001958855647
],
[
-2.6175975445840836,
4.2613648098482715,
-1.0669516100352139
],
[
0,
0,
5.23238338
]
] |
[
3,
3,
3,
3,
26,
26,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.286674
| 1.8154
| 0.065268
| 9
| 9
|
[
"Li",
"Fe",
"O",
"F"
] |
mp-1018065
|
mp-1018065
|
DyFeC2
|
# generated using pymatgen
data_DyFeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72725466
_cell_length_b 3.72725466
_cell_length_c 3.63556800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.96995912
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyFeC2
_chemical_formula_sum 'Dy1 Fe1 C2'
_cell_volume 48.79273171
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00467000 0.99533000 0.00000000 1
Fe Fe1 1 0.61323700 0.38676300 0.50000000 1
C C2 1 0.45332900 0.85623500 0.50000000 1
C C3 1 0.14376500 0.54667100 0.50000000 1
|
# generated using pymatgen
data_DyFeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53956800
_cell_length_b 5.91287000
_cell_length_c 3.63556800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyFeC2
_chemical_formula_sum 'Dy2 Fe2 C4'
_cell_volume 97.58546330
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50467000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00467000 0.00000000 1.0
Fe Fe2 1 0.50000000 0.11323700 0.50000000 1.0
Fe Fe3 1 0.00000000 0.61323700 0.50000000 1.0
C C4 1 0.65478200 0.79854700 0.50000000 1.0
C C5 1 0.34521800 0.79854700 0.50000000 1.0
C C6 1 0.15478200 0.29854700 0.50000000 1.0
C C7 1 0.84521800 0.29854700 0.50000000 1.0
|
[
[
-2.1945311230422048e-16,
3.583941303843889,
-0.9408941635346508
],
[
1.817784,
1.3926395170431656,
1.913316324536654
],
[
1.8177839999999998,
3.08309403142352,
0.8652923924259536
],
[
1.8177839999999998,
1.968429341538628,
0.009515729549569066
]
] |
[
[
3.635568,
0,
2.226143357141272e-16
],
[
-2.2048276682529462e-16,
3.60075683827865,
-0.962796703401737
],
[
0,
0,
3.72725466
]
] |
[
66,
26,
6,
6
] |
[
1,
1,
1
] | -0.265314
| 0
| 0
| 38
| 38
|
[
"C",
"Dy",
"Fe"
] |
mp-1025988
|
mp-1025988
|
Mo3(SeS2)2
|
# generated using pymatgen
data_Mo3(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23311000
_cell_length_b 3.23314084
_cell_length_c 29.63681700
_cell_angle_alpha 89.99989828
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99968450
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3(SeS2)2
_chemical_formula_sum 'Mo3 Se2 S4'
_cell_volume 268.29258798
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33331000 0.66662000 0.11564400 1
Mo Mo1 1 0.33331000 0.66662100 0.57833600 1
Mo Mo2 1 0.66669300 0.33338700 0.34699300 1
Se Se3 1 0.66663000 0.33325900 0.52078500 1
Se Se4 1 0.66665100 0.33330200 0.63586000 1
S S5 1 0.33335200 0.66670500 0.39924100 1
S S6 1 0.66665000 0.33329900 0.06334800 1
S S7 1 0.66665000 0.33329900 0.16793900 1
S S8 1 0.33335400 0.66670800 0.29469400 1
|
# generated using pymatgen
data_Mo3(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23312542
_cell_length_b 3.23312542
_cell_length_c 29.63681700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3(SeS2)2
_chemical_formula_sum 'Mo3 Se2 S4'
_cell_volume 268.29173533
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11564400 1.0
Mo Mo1 1 0.00000000 0.00000000 0.57833600 1.0
Mo Mo2 1 0.33333333 0.66666667 0.34699300 1.0
Se Se3 1 0.33333333 0.66666667 0.52078500 1.0
Se Se4 1 0.33333333 0.66666667 0.63586000 1.0
S S5 1 0.00000000 0.00000000 0.39924100 1.0
S S6 1 0.33333333 0.66666667 0.06334800 1.0
S S7 1 0.33333333 0.66666667 0.16793900 1.0
S S8 1 0.00000000 0.00000000 0.29469400 1.0
|
[
[
1.6165601391304634,
0.9333214321191653,
26.209498848169694
],
[
1.6165601391304634,
0.9333214321191653,
12.496780716805695
],
[
-0.00010731749945243394,
1.866793128988902,
19.353047045093263
],
[
0.00009960746169028082,
1.8664347335589677,
14.202405345763975
],
[
-0.000020559898556774293,
1.8666428642383306,
10.791948629062306
],
[
1.6165601391304634,
0.9333214321191653,
17.804586457420694
],
[
0.00003494341133333512,
1.8665467321308222,
27.759382003563378
],
[
0.00003494341133333512,
1.8665467321308222,
24.659637676716375
],
[
1.6165601391304634,
0.9333214321191653,
20.903026764319694
]
] |
[
[
3.2331408381594833,
0,
0.000005739953082828676
],
[
-1.6166012589275771,
2.799964296357496,
-0.000005739953082819637
],
[
0,
0,
29.636817
]
] |
[
42,
42,
42,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.117854
| 1.324
| 0.012426
| 156
| 156
|
[
"Mo",
"S",
"Se"
] |
mp-19717
|
mp-19717
|
TePb
|
# generated using pymatgen
data_TePb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64263261
_cell_length_b 4.64263261
_cell_length_c 4.64263261
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TePb
_chemical_formula_sum 'Te1 Pb1'
_cell_volume 70.75839193
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.50000000 0.50000000 0.50000000 1
Pb Pb1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TePb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56567400
_cell_length_b 6.56567400
_cell_length_c 6.56567400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TePb
_chemical_formula_sum 'Te4 Pb4'
_cell_volume 283.03356799
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.50000000 0.00000000 1.0
Te Te1 1 0.00000000 0.00000000 0.50000000 1.0
Te Te2 1 0.50000000 0.50000000 0.50000000 1.0
Te Te3 1 0.50000000 0.00000000 0.00000000 1.0
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb5 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb6 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.680425187132035,
1.8953468262842823,
4.64263261
],
[
0,
0,
0
]
] |
[
[
4.020637780698052,
0,
2.3213163050000003
],
[
1.3402125935660174,
3.7906936525685646,
2.3213163050000003
],
[
0,
0,
4.64263261
]
] |
[
52,
82
] |
[
1,
1,
1
] | -0.616746
| 1.0582
| 0
| 225
| 225
|
[
"Te",
"Pb"
] |
mp-9003
|
mp-9003
|
K2NbCuSe4
|
# generated using pymatgen
data_K2NbCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.00269946
_cell_length_b 12.52731084
_cell_length_c 7.47172737
_cell_angle_alpha 84.88663112
_cell_angle_beta 63.00864721
_cell_angle_gamma 32.10472167
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NbCuSe4
_chemical_formula_sum 'K4 Nb2 Cu2 Se8'
_cell_volume 485.22742179
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82038000 0.82038000 0.17962000 1
K K1 1 0.17962000 0.17962000 0.82038000 1
K K2 1 0.42962000 0.42962000 0.07038000 1
K K3 1 0.07038000 0.07038000 0.42962000 1
Nb Nb4 1 0.00000000 0.00000000 0.00000000 1
Nb Nb5 1 0.25000000 0.25000000 0.25000000 1
Cu Cu6 1 0.75000000 0.75000000 0.75000000 1
Cu Cu7 1 0.50000000 0.50000000 0.50000000 1
Se Se8 1 0.16398500 0.44987500 0.54080400 1
Se Se9 1 0.44987500 0.16398500 0.84533600 1
Se Se10 1 0.08601500 0.80012500 0.70919600 1
Se Se11 1 0.40466400 0.70919600 0.80012500 1
Se Se12 1 0.70919600 0.40466400 0.08601500 1
Se Se13 1 0.80012500 0.08601500 0.40466400 1
Se Se14 1 0.54080400 0.84533600 0.16398500 1
Se Se15 1 0.84533600 0.54080400 0.44987500 1
|
# generated using pymatgen
data_K2NbCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77661400
_cell_length_b 13.78178400
_cell_length_c 24.37959799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NbCuSe4
_chemical_formula_sum 'K16 Nb8 Cu8 Se32'
_cell_volume 1940.90968629
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.17962000 1.0
K K1 1 0.50000000 0.00000000 0.32038000 1.0
K K2 1 0.25000000 0.25000000 0.07038000 1.0
K K3 1 0.25000000 0.25000000 0.42962000 1.0
K K4 1 0.00000000 0.50000000 0.67962000 1.0
K K5 1 0.50000000 0.50000000 0.82038000 1.0
K K6 1 0.25000000 0.75000000 0.57038000 1.0
K K7 1 0.25000000 0.75000000 0.92962000 1.0
K K8 1 0.50000000 0.00000000 0.67962000 1.0
K K9 1 0.00000000 0.00000000 0.82038000 1.0
K K10 1 0.75000000 0.25000000 0.57038000 1.0
K K11 1 0.75000000 0.25000000 0.92962000 1.0
K K12 1 0.50000000 0.50000000 0.17962000 1.0
K K13 1 0.00000000 0.50000000 0.32038000 1.0
K K14 1 0.75000000 0.75000000 0.07038000 1.0
K K15 1 0.75000000 0.75000000 0.42962000 1.0
Nb Nb16 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb17 1 0.25000000 0.25000000 0.25000000 1.0
Nb Nb18 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb19 1 0.25000000 0.75000000 0.75000000 1.0
Nb Nb20 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb21 1 0.75000000 0.25000000 0.75000000 1.0
Nb Nb22 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb23 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu24 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu25 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu26 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu27 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu28 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu29 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu30 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu31 1 0.00000000 0.50000000 0.00000000 1.0
Se Se32 1 0.49533950 0.14760550 0.19307000 1.0
Se Se33 1 0.00466050 0.35239450 0.19307000 1.0
Se Se34 1 0.75466050 0.10239450 0.05693000 1.0
Se Se35 1 0.75466050 0.39760550 0.44307000 1.0
Se Se36 1 0.74533950 0.10239450 0.44307000 1.0
Se Se37 1 0.74533950 0.39760550 0.05693000 1.0
Se Se38 1 0.00466050 0.14760550 0.30693000 1.0
Se Se39 1 0.49533950 0.35239450 0.30693000 1.0
Se Se40 1 0.49533950 0.64760550 0.69307000 1.0
Se Se41 1 0.00466050 0.85239450 0.69307000 1.0
Se Se42 1 0.75466050 0.60239450 0.55693000 1.0
Se Se43 1 0.75466050 0.89760550 0.94307000 1.0
Se Se44 1 0.74533950 0.60239450 0.94307000 1.0
Se Se45 1 0.74533950 0.89760550 0.55693000 1.0
Se Se46 1 0.00466050 0.64760550 0.80693000 1.0
Se Se47 1 0.49533950 0.85239450 0.80693000 1.0
Se Se48 1 0.99533950 0.14760550 0.69307000 1.0
Se Se49 1 0.50466050 0.35239450 0.69307000 1.0
Se Se50 1 0.25466050 0.10239450 0.55693000 1.0
Se Se51 1 0.25466050 0.39760550 0.94307000 1.0
Se Se52 1 0.24533950 0.10239450 0.94307000 1.0
Se Se53 1 0.24533950 0.39760550 0.55693000 1.0
Se Se54 1 0.50466050 0.14760550 0.80693000 1.0
Se Se55 1 0.99533950 0.35239450 0.80693000 1.0
Se Se56 1 0.99533950 0.64760550 0.19307000 1.0
Se Se57 1 0.50466050 0.85239450 0.19307000 1.0
Se Se58 1 0.25466050 0.60239450 0.05693000 1.0
Se Se59 1 0.25466050 0.89760550 0.44307000 1.0
Se Se60 1 0.24533950 0.60239450 0.44307000 1.0
Se Se61 1 0.24533950 0.89760550 0.05693000 1.0
Se Se62 1 0.50466050 0.64760550 0.30693000 1.0
Se Se63 1 0.99533950 0.85239450 0.30693000 1.0
|
[
[
4.611339561229081,
1.5300853916677265e-15,
5.592943139163019
],
[
1.0096404251541569,
7.650426958338633e-16,
8.266228538895746
],
[
6.630620410067555,
3.4454459998799063,
3.3344339527097406
],
[
4.611339559759241,
3.4454459998799063,
11.856598560665878
],
[
0,
0,
0
],
[
5.620979984913397,
3.4454459998799063,
7.595516256687809
],
[
2.8104899917217776,
3.4454459998799094,
6.929585839095334
],
[
2.8104899931916183,
7.650426958338633e-16,
0.6659304175924751
],
[
1.699050809126241,
2.0342671181410954,
5.23987671762717
],
[
4.561933955566912,
4.856624881618719,
5.918221410118429
],
[
3.9219291757871555,
1.4111788817388122,
2.355639539060637
],
[
7.372423948492718,
5.479713118021001,
12.847807249159738
],
[
1.6990508093920533,
1.4111788817388131,
11.503532139052151
],
[
3.869536019598425,
5.479713118021001,
2.3432252642937548
],
[
3.9219291755213446,
2.0342671181410954,
8.619294960509473
],
[
6.680026013055857,
4.856624881618719,
9.272811103311211
]
] |
[
[
5.620979986383238,
0,
1.3318608351849506
],
[
2.8104899902519387,
6.890891999759813,
0.6659304177243774
],
[
0,
0,
12.527310842873815
]
] |
[
19,
19,
19,
19,
41,
41,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.174615
| 1.6544
| 0
| 70
| 70
|
[
"Cu",
"K",
"Nb",
"Se"
] |
mp-754497
|
mp-754497
|
Mn3O5F
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01623500
_cell_length_b 6.42920700
_cell_length_c 10.17295160
_cell_angle_alpha 71.62146410
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 187.21175627
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.99298700 0.01432500 1
Mn Mn1 1 0.50000000 0.81319100 0.33954700 1
Mn Mn2 1 0.50000000 0.50101600 0.99946800 1
Mn Mn3 1 0.00000000 0.66482700 0.66796700 1
Mn Mn4 1 0.00000000 0.34791300 0.32841500 1
Mn Mn5 1 0.50000000 0.17370400 0.65222000 1
O O6 1 0.50000000 0.93318600 0.13671800 1
O O7 1 0.00000000 0.30552100 0.99889700 1
O O8 1 0.00000000 0.69681900 0.99854400 1
O O9 1 0.00000000 0.35914600 0.66607300 1
O O10 1 0.50000000 0.73521500 0.53895200 1
O O11 1 0.50000000 0.39750100 0.20180700 1
O O12 1 0.50000000 0.26888900 0.45704600 1
O O13 1 0.50000000 0.60229300 0.79539100 1
O O14 1 0.00000000 0.97456700 0.66677900 1
O O15 1 0.00000000 0.63548300 0.33511000 1
F F16 1 0.00000000 0.03189800 0.33384900 1
F F17 1 0.50000000 0.06584600 0.86889200 1
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42920700
_cell_length_b 3.01623500
_cell_length_c 10.17295160
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.37853590
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 187.21175620
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00701300 0.00000000 0.01432500 1.0
Mn Mn1 1 0.18680900 0.50000000 0.33954700 1.0
Mn Mn2 1 0.49898400 0.50000000 0.99946800 1.0
Mn Mn3 1 0.33517300 0.00000000 0.66796700 1.0
Mn Mn4 1 0.65208700 0.00000000 0.32841500 1.0
Mn Mn5 1 0.82629600 0.50000000 0.65222000 1.0
O O6 1 0.06681400 0.50000000 0.13671800 1.0
O O7 1 0.69447900 0.00000000 0.99889700 1.0
O O8 1 0.30318100 0.00000000 0.99854400 1.0
O O9 1 0.64085400 0.00000000 0.66607300 1.0
O O10 1 0.26478500 0.50000000 0.53895200 1.0
O O11 1 0.60249900 0.50000000 0.20180700 1.0
O O12 1 0.73111100 0.50000000 0.45704600 1.0
O O13 1 0.39770700 0.50000000 0.79539100 1.0
O O14 1 0.02543300 0.00000000 0.66677900 1.0
O O15 1 0.36451700 0.00000000 0.33511000 1.0
F F16 1 0.96810200 0.00000000 0.33384900 1.0
F F17 1 0.93415400 0.50000000 0.86889200 1.0
|
[
[
-2.620026348744916e-18,
0.04278827741303229,
0.13151156714887358
],
[
1.5081175,
1.1397740361116453,
3.0755170112376167
],
[
1.5081174999999998,
3.0444411545221763,
9.156055368928962
],
[
3.016235,
2.0449843583855625,
6.115770968321574
],
[
-2.436168717630129e-16,
3.978565443238466,
2.0191125039222593
],
[
1.5081174999999998,
5.041463349961234,
4.960028213363591
],
[
1.5081175,
0.40765092928479635,
1.255387773732514
],
[
3.0162349999999996,
4.237210909671266,
8.753961145996914
],
[
-1.1326710515311915e-16,
1.8497922050991382,
9.543565372163899
],
[
-2.3942027173799483e-16,
3.910029763760271,
5.476861268976158
],
[
1.5081175,
1.6155274539868105,
4.945990251429553
],
[
1.5081174999999998,
3.676015165132463,
0.831654661876594
],
[
1.5081174999999998,
4.4607130026691495,
3.1674808798931875
],
[
1.5081174999999998,
2.426521808798582,
7.285287264312665
],
[
-9.501658366979726e-18,
0.15517385704343753,
6.731555578930936
],
[
-1.3618196842513063e-16,
2.2240203219401025,
2.6701499624873106
],
[
-3.6167870358942335e-16,
5.906661477272273,
1.4338022718481256
],
[
1.5081174999999996,
5.699535220090242,
6.945584380653591
]
] |
[
[
3.016235,
0,
1.8469112691131084e-16
],
[
-3.7359565788462717e-16,
6.101280110228337,
-2.0270874834059573
],
[
0,
0,
10.1729516
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.940768
| 0
| 0.058811
| 6
| 6
|
[
"F",
"Mn",
"O"
] |
mp-976147
|
mp-976147
|
PrEr3
|
# generated using pymatgen
data_PrEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03991200
_cell_length_b 5.03991200
_cell_length_c 5.03991200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrEr3
_chemical_formula_sum 'Pr1 Er3'
_cell_volume 128.01735809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.50000000 1
Er Er1 1 0.50000000 0.00000000 0.00000000 1
Er Er2 1 0.00000000 0.50000000 0.00000000 1
Er Er3 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_PrEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03991200
_cell_length_b 5.03991200
_cell_length_c 5.03991200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrEr3
_chemical_formula_sum 'Pr1 Er3'
_cell_volume 128.01735809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.50000000 1.0
Er Er1 1 0.50000000 0.00000000 0.00000000 1.0
Er Er2 1 0.00000000 0.50000000 0.00000000 1.0
Er Er3 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.519956,
2.519956,
2.5199560000000005
],
[
2.519956,
0,
1.543028024696084e-16
],
[
-1.543028024696084e-16,
2.519956,
1.543028024696084e-16
],
[
0,
0,
2.519956
]
] |
[
[
5.039912,
0,
3.086056049392168e-16
],
[
-3.086056049392168e-16,
5.039912,
3.086056049392168e-16
],
[
0,
0,
5.039912
]
] |
[
59,
68,
68,
68
] |
[
1,
1,
1
] | 0.026812
| 0
| 0.026812
| 221
| 221
|
[
"Er",
"Pr"
] |
mp-1216534
|
mp-1216534
|
U2SeS
|
# generated using pymatgen
data_U2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95514100
_cell_length_b 3.95514100
_cell_length_c 5.59922800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2SeS
_chemical_formula_sum 'U2 Se1 S1'
_cell_volume 87.58950934
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.50000000 1
U U1 1 0.50000000 0.50000000 0.00000000 1
Se Se2 1 0.50000000 0.50000000 0.50000000 1
S S3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_U2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95514100
_cell_length_b 3.95514100
_cell_length_c 5.59922800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2SeS
_chemical_formula_sum 'U2 Se1 S1'
_cell_volume 87.58950934
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.50000000 1.0
U U1 1 0.50000000 0.50000000 0.00000000 1.0
Se Se2 1 0.50000000 0.50000000 0.50000000 1.0
S S3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
2.799614
],
[
1.9775704999999997,
1.9775705,
2.421825382913231e-16
],
[
1.9775704999999997,
1.9775705,
2.7996140000000005
],
[
0,
0,
0
]
] |
[
[
3.955141,
0,
2.421825382913231e-16
],
[
-2.421825382913231e-16,
3.955141,
2.421825382913231e-16
],
[
0,
0,
5.599228
]
] |
[
92,
92,
34,
16
] |
[
1,
1,
1
] | -1.387136
| 0
| 0.036622
| 123
| 123
|
[
"S",
"Se",
"U"
] |
mp-9324
|
mp-9324
|
Ba3MnN3
|
# generated using pymatgen
data_Ba3MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28678583
_cell_length_b 8.28678583
_cell_length_c 5.53418000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999867
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3MnN3
_chemical_formula_sum 'Ba6 Mn2 N6'
_cell_volume 329.12141986
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63670500 0.71833900 0.75000000 1
Ba Ba1 1 0.91836600 0.63670500 0.25000000 1
Ba Ba2 1 0.71833900 0.08163400 0.25000000 1
Ba Ba3 1 0.28166100 0.91836600 0.75000000 1
Ba Ba4 1 0.08163400 0.36329500 0.75000000 1
Ba Ba5 1 0.36329500 0.28166100 0.25000000 1
Mn Mn6 1 0.33333300 0.66666700 0.25000000 1
Mn Mn7 1 0.66666700 0.33333300 0.75000000 1
N N8 1 0.86624100 0.54926600 0.75000000 1
N N9 1 0.31697500 0.86624100 0.25000000 1
N N10 1 0.54926600 0.68302500 0.25000000 1
N N11 1 0.45073400 0.31697500 0.75000000 1
N N12 1 0.68302500 0.13375900 0.75000000 1
N N13 1 0.13375900 0.45073400 0.25000000 1
|
# generated using pymatgen
data_Ba3MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28678583
_cell_length_b 8.28678583
_cell_length_c 5.53418000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3MnN3
_chemical_formula_sum 'Ba6 Mn2 N6'
_cell_volume 329.12141515
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63670500 0.71833900 0.75000000 1.0
Ba Ba1 1 0.91836600 0.63670500 0.25000000 1.0
Ba Ba2 1 0.71833900 0.08163400 0.25000000 1.0
Ba Ba3 1 0.28166100 0.91836600 0.75000000 1.0
Ba Ba4 1 0.08163400 0.36329500 0.75000000 1.0
Ba Ba5 1 0.36329500 0.28166100 0.25000000 1.0
Mn Mn6 1 0.33333333 0.66666667 0.25000000 1.0
Mn Mn7 1 0.66666667 0.33333333 0.75000000 1.0
N N8 1 0.86624100 0.54926600 0.75000000 1.0
N N9 1 0.31697500 0.86624100 0.25000000 1.0
N N10 1 0.54926600 0.68302500 0.25000000 1.0
N N11 1 0.45073400 0.31697500 0.75000000 1.0
N N12 1 0.68302500 0.13375900 0.75000000 1.0
N N13 1 0.13375900 0.45073400 0.25000000 1.0
|
[
[
1.3835450000000002,
2.6072109593736994,
-0.8287905151295772
],
[
4.150635,
0.5858518819623517,
5.614479695513951
],
[
4.150635000000001,
2.0213590774113475,
1.8435156193564723
],
[
1.3835450000000027,
5.155208063269641,
2.299877129054745
],
[
1.3835450000000025,
6.590715258718637,
-1.4710869471027341
],
[
4.150635000000002,
4.569356181307289,
4.972183263540794
],
[
4.150635000000002,
4.784378093787327,
-1.1105918879773207e-7
],
[
1.3835450000000016,
2.392189046893664,
4.1433928594704055
],
[
1.3835450000000005,
0.9599304441703473,
5.105865776335516
],
[
4.150635000000002,
4.901774771263632,
1.7216086461486015
],
[
4.150635000000001,
3.234722813587705,
-0.7591359514018682
],
[
1.3835450000000016,
3.941844327093284,
4.902528699813085
],
[
1.383545000000001,
2.2747923694173564,
2.421784102262616
],
[
4.150635000000003,
6.2166366965106405,
-0.962473027924299
]
] |
[
[
5.53418,
0,
3.38870791145265e-16
],
[
2.7475980320558913e-15,
7.176567140680989,
-4.143393081588783
],
[
0,
0,
8.28678583
]
] |
[
56,
56,
56,
56,
56,
56,
25,
25,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.811918
| 0
| 0
| 176
| 176
|
[
"Ba",
"Mn",
"N"
] |
mp-1216625
|
mp-1216625
|
TiOF2
|
# generated using pymatgen
data_TiOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94721400
_cell_length_b 3.94721400
_cell_length_c 3.69838400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiOF2
_chemical_formula_sum 'Ti1 O1 F2'
_cell_volume 57.62266585
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
O O1 1 0.00000000 0.00000000 0.50000000 1
F F2 1 0.50000000 0.00000000 0.00000000 1
F F3 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_TiOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94721400
_cell_length_b 3.94721400
_cell_length_c 3.69838400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiOF2
_chemical_formula_sum 'Ti1 O1 F2'
_cell_volume 57.62266585
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
O O1 1 0.00000000 0.00000000 0.50000000 1.0
F F2 1 0.00000000 0.50000000 0.00000000 1.0
F F3 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.849192,
0,
1.1323035319044462e-16
],
[
3.698384,
1.973607,
3.4730928114712973e-16
],
[
3.698384,
9.42218269276522e-33,
1.9736070000000001
]
] |
[
[
3.698384,
0,
2.2646070638088924e-16
],
[
-2.4169714953248103e-16,
3.947214,
2.4169714953248103e-16
],
[
0,
0,
3.947214
]
] |
[
22,
8,
9,
9
] |
[
1,
1,
1
] | -3.569921
| 2.0555
| 0.048243
| 123
| 123
|
[
"F",
"O",
"Ti"
] |
mp-20647
|
mp-20647
|
Nd2ScSi2
|
# generated using pymatgen
data_Nd2ScSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39105300
_cell_length_b 7.39105300
_cell_length_c 4.41918900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2ScSi2
_chemical_formula_sum 'Nd4 Sc2 Si4'
_cell_volume 241.40997383
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67768500 0.17768500 0.50000000 1
Nd Nd1 1 0.82231500 0.67768500 0.50000000 1
Nd Nd2 1 0.17768500 0.32231500 0.50000000 1
Nd Nd3 1 0.32231500 0.82231500 0.50000000 1
Sc Sc4 1 0.50000000 0.50000000 0.00000000 1
Sc Sc5 1 0.00000000 0.00000000 0.00000000 1
Si Si6 1 0.61806900 0.88193100 0.00000000 1
Si Si7 1 0.88193100 0.38193100 0.00000000 1
Si Si8 1 0.11806900 0.61806900 0.00000000 1
Si Si9 1 0.38193100 0.11806900 0.00000000 1
|
# generated using pymatgen
data_Nd2ScSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39105300
_cell_length_b 7.39105300
_cell_length_c 4.41918900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2ScSi2
_chemical_formula_sum 'Nd4 Sc2 Si4'
_cell_volume 241.40997383
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17768500 0.67768500 0.50000000 1.0
Nd Nd1 1 0.67768500 0.82231500 0.50000000 1.0
Nd Nd2 1 0.32231500 0.17768500 0.50000000 1.0
Nd Nd3 1 0.82231500 0.32231500 0.50000000 1.0
Sc Sc4 1 0.50000000 0.50000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.00000000 0.00000000 1.0
Si Si6 1 0.88193100 0.61806900 0.00000000 1.0
Si Si7 1 0.38193100 0.88193100 0.00000000 1.0
Si Si8 1 0.61806900 0.11806900 0.00000000 1.0
Si Si9 1 0.11806900 0.38193100 0.00000000 1.0
|
[
[
2.2095944999999997,
5.008805752305,
1.3132792523050005
],
[
2.2095944999999997,
6.077773747695001,
5.008805752305
],
[
2.2095945,
1.313279252305,
2.3822472476950005
],
[
2.2095944999999997,
2.382247247695,
6.077773747695001
],
[
4.419189,
3.6955265,
3.6955265000000006
],
[
0,
0,
0
],
[
4.419189,
4.568180736657,
6.518398763343001
],
[
4.419189,
6.518398763343001,
2.822872263343001
],
[
-5.3434660884218595e-17,
0.872654236657,
4.568180736657
],
[
4.419189,
2.822872263343,
0.8726542366570005
]
] |
[
[
4.419189,
0,
2.7059728318385967e-16
],
[
-4.525714699389222e-16,
7.391053,
4.525714699389222e-16
],
[
0,
0,
7.391053
]
] |
[
60,
60,
60,
60,
21,
21,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.679463
| 0
| 0
| 127
| 127
|
[
"Nd",
"Sc",
"Si"
] |
mp-997007
|
mp-997007
|
AgPtO2
|
# generated using pymatgen
data_AgPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62771976
_cell_length_b 5.62771976
_cell_length_c 6.52955384
_cell_angle_alpha 85.20886777
_cell_angle_beta 85.20886777
_cell_angle_gamma 32.23910013
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPtO2
_chemical_formula_sum 'Ag2 Pt2 O4'
_cell_volume 109.89994458
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63924000 0.63924000 0.55159000 1
Ag Ag1 1 0.36076000 0.36076000 0.44841000 1
Pt Pt2 1 0.11569000 0.11569000 0.05662000 1
Pt Pt3 1 0.88431000 0.88431000 0.94338000 1
O O4 1 0.68310000 0.68310000 0.87287000 1
O O5 1 0.43192000 0.43192000 0.75208000 1
O O6 1 0.56808000 0.56808000 0.24792000 1
O O7 1 0.31690000 0.31690000 0.12713000 1
|
# generated using pymatgen
data_AgPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81292600
_cell_length_b 3.12498800
_cell_length_c 6.52955384
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.98769383
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPtO2
_chemical_formula_sum 'Ag4 Pt4 O8'
_cell_volume 219.79988921
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63924000 0.00000000 0.44841000 1.0
Ag Ag1 1 0.86076000 0.50000000 0.55159000 1.0
Ag Ag2 1 0.13924000 0.50000000 0.44841000 1.0
Ag Ag3 1 0.36076000 0.00000000 0.55159000 1.0
Pt Pt4 1 0.61569000 0.50000000 0.94338000 1.0
Pt Pt5 1 0.88431000 0.00000000 0.05662000 1.0
Pt Pt6 1 0.11569000 0.00000000 0.94338000 1.0
Pt Pt7 1 0.38431000 0.50000000 0.05662000 1.0
O O8 1 0.68310000 0.00000000 0.12713000 1.0
O O9 1 0.93192000 0.50000000 0.24792000 1.0
O O10 1 0.56808000 0.00000000 0.75208000 1.0
O O11 1 0.81690000 0.50000000 0.87287000 1.0
O O12 1 0.18310000 0.50000000 0.12713000 1.0
O O13 1 0.43192000 0.00000000 0.24792000 1.0
O O14 1 0.06808000 0.50000000 0.75208000 1.0
O O15 1 0.31690000 0.00000000 0.87287000 1.0
|
[
[
2.0632348199365063e-16,
3.8861001259244325,
3.2624879381293774
],
[
1.562494000527119,
1.4998907349310289,
2.7970184125754924
],
[
1.5624940005271184,
4.139780295470725,
0.008415437198777465
],
[
7.504658701833754e-16,
1.2462105653847364,
6.051090913506092
],
[
5.269113615185656e-16,
3.4136410076101913,
5.401535561605547
],
[
1.562494000527119,
0.7333565156140789,
4.8467451858447745
],
[
2.362329026394098e-16,
4.652634345241382,
1.2127611648600949
],
[
1.5624940005271186,
1.9723498532452701,
0.6579707890993236
]
] |
[
[
3.124988001054237,
0,
1.9135032764324783e-16
],
[
-1.5624940005271182,
5.385990860855462,
-0.4700474892951298
],
[
0,
0,
6.52955384
]
] |
[
47,
47,
78,
78,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.654189
| 0.1184
| 0.04082
| 12
| 12
|
[
"Ag",
"O",
"Pt"
] |
mp-1025923
|
mp-1025923
|
Te2Mo2WS4
|
# generated using pymatgen
data_Te2Mo2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30009962
_cell_length_b 3.30009962
_cell_length_c 30.54772000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999245
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo2WS4
_chemical_formula_sum 'Te2 Mo2 W1 S4'
_cell_volume 288.11347263
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.66666700 0.33333300 0.51562300 1
Te Te1 1 0.66666700 0.33333300 0.64109900 1
Mo Mo2 1 0.33333300 0.66666700 0.11565200 1
Mo Mo3 1 0.33333300 0.66666700 0.57837700 1
W W4 1 0.66666700 0.33333300 0.34692300 1
S S5 1 0.33333300 0.66666700 0.39721200 1
S S6 1 0.66666700 0.33333300 0.06556700 1
S S7 1 0.66666700 0.33333300 0.16573500 1
S S8 1 0.33333300 0.66666700 0.29665300 1
|
# generated using pymatgen
data_Te2Mo2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30009962
_cell_length_b 3.30009962
_cell_length_c 30.54772000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo2WS4
_chemical_formula_sum 'Te2 Mo2 W1 S4'
_cell_volume 288.11345013
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.66666667 0.33333333 0.51562300 1.0
Te Te1 1 0.66666667 0.33333333 0.64109900 1.0
Mo Mo2 1 0.33333333 0.66666667 0.11565200 1.0
Mo Mo3 1 0.33333333 0.66666667 0.57837700 1.0
W W4 1 0.66666667 0.33333333 0.34692300 1.0
S S5 1 0.33333333 0.66666667 0.39721200 1.0
S S6 1 0.66666667 0.33333333 0.06556700 1.0
S S7 1 0.66666667 0.33333333 0.16573500 1.0
S S8 1 0.33333333 0.66666667 0.29665300 1.0
|
[
[
-6.050696981118883e-16,
1.9053133314825923,
14.796612970439996
],
[
-6.050696981118883e-16,
1.9053133314825923,
10.963607255719998
],
[
1.6500499983007275,
0.9526566657412959,
27.014815086560002
],
[
1.6500499983007275,
0.9526566657412959,
12.87962134956
],
[
-6.050696981118883e-16,
1.9053133314825923,
19.950013334439998
],
[
1.6500499983007275,
0.9526566657412959,
18.41379904336
],
[
-6.050696981118883e-16,
1.9053133314825923,
28.544797642760003
],
[
-6.050696981118883e-16,
1.9053133314825923,
25.4848936258
],
[
1.6500499983007275,
0.9526566657412959,
21.48564721884
]
] |
[
[
3.300099996601454,
0,
9.348422448436752e-16
],
[
-1.6500499983007277,
2.8579699972238886,
2.0207282182501985e-16
],
[
0,
0,
30.54772
]
] |
[
52,
52,
42,
42,
74,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.899826
| 0
| 0.07092
| 156
| 156
|
[
"Mo",
"S",
"Te",
"W"
] |
mp-1105110
|
mp-1105110
|
Sr2Bi2Se3O2
|
# generated using pymatgen
data_Sr2Bi2Se3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13642900
_cell_length_b 9.72265742
_cell_length_c 11.62119645
_cell_angle_alpha 100.23200214
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Bi2Se3O2
_chemical_formula_sum 'Sr4 Bi4 Se6 O4'
_cell_volume 459.93780428
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50839600 0.71111000 0.60724200 1
Sr Sr1 1 0.00839600 0.78889000 0.89275800 1
Sr Sr2 1 0.49160400 0.28889000 0.39275800 1
Sr Sr3 1 0.99160400 0.21111000 0.10724200 1
Bi Bi4 1 0.50203200 0.44647100 0.80934900 1
Bi Bi5 1 0.00203200 0.05352900 0.69065100 1
Bi Bi6 1 0.49796800 0.55352900 0.19065100 1
Bi Bi7 1 0.99796800 0.94647100 0.30934900 1
Se Se8 1 0.50000000 0.00000000 0.50000000 1
Se Se9 1 0.00000000 0.50000000 0.00000000 1
Se Se10 1 0.49959800 0.08730700 0.87043700 1
Se Se11 1 0.99959800 0.41269300 0.62956300 1
Se Se12 1 0.50040200 0.91269300 0.12956300 1
Se Se13 1 0.00040200 0.58730700 0.37043700 1
O O14 1 0.49632700 0.33363500 0.18727200 1
O O15 1 0.99632700 0.16636500 0.31272800 1
O O16 1 0.50367300 0.66636500 0.81272800 1
O O17 1 0.00367300 0.83363500 0.68727200 1
|
# generated using pymatgen
data_Sr2Bi2Se3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72265742
_cell_length_b 4.13642900
_cell_length_c 13.76375068
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.80810914
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Bi2Se3O2
_chemical_formula_sum 'Sr4 Bi4 Se6 O4'
_cell_volume 459.93780437
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89613200 0.49160400 0.60724200 1.0
Sr Sr1 1 0.10386800 0.99160400 0.89275800 1.0
Sr Sr2 1 0.10386800 0.50839600 0.39275800 1.0
Sr Sr3 1 0.89613200 0.00839600 0.10724200 1.0
Bi Bi4 1 0.36287800 0.49796800 0.80934900 1.0
Bi Bi5 1 0.63712200 0.99796800 0.69065100 1.0
Bi Bi6 1 0.63712200 0.50203200 0.19065100 1.0
Bi Bi7 1 0.36287800 0.00203200 0.30934900 1.0
Se Se8 1 0.50000000 0.50000000 0.50000000 1.0
Se Se9 1 0.50000000 0.00000000 0.00000000 1.0
Se Se10 1 0.78313000 0.50040200 0.87043700 1.0
Se Se11 1 0.21687000 0.00040200 0.62956300 1.0
Se Se12 1 0.21687000 0.49959800 0.12956300 1.0
Se Se13 1 0.78313000 0.99959800 0.37043700 1.0
O O14 1 0.85363700 0.50367300 0.18727200 1.0
O O15 1 0.14636300 0.00367300 0.31272800 1.0
O O16 1 0.14636300 0.49632700 0.81272800 1.0
O O17 1 0.85363700 0.99632700 0.68727200 1.0
|
[
[
2.102943957883999,
6.803924356130306,
5.8287356481797135
],
[
0.03472945788399954,
7.548126007660751,
9.012440993370076
],
[
2.033485042116,
2.7641092197303987,
4.065382112853479
],
[
4.101699542116,
2.019907568199953,
0.8816767676631178
],
[
2.0766197237279997,
4.2718495186481045,
8.634513176269351
],
[
0.008405223727999967,
0.5121672692822477,
7.933742154247246
],
[
2.0598092762719995,
5.2961840572126,
1.2596045847638424
],
[
4.1280237762719985,
9.055866306578457,
1.9603756067859477
],
[
2.0682145,
0,
5.810598225
],
[
-2.929365423203054e-16,
4.784016787930352,
-0.8635393444834033
],
[
2.066551655542,
0.8353563074076705,
9.964733315251024
],
[
4.134766155542,
3.9486604805226815,
6.603522015265572
],
[
2.0698773444579994,
8.732677268453035,
-0.07061555421783146
],
[
0.001662844457999656,
5.619373095338023,
3.2905957457676216
],
[
2.053021396283,
3.1922308820822862,
1.6001108031909594
],
[
4.121235896282999,
1.5917859058480663,
3.3469480773256373
],
[
2.0834076037169997,
6.375802693778418,
8.294006957842234
],
[
0.01519310371699951,
7.976247670012639,
6.547169683707556
]
] |
[
[
4.136429,
0,
2.532832267375143e-16
],
[
-5.858730846406108e-16,
9.568033575860705,
-1.7270786889668066
],
[
0,
0,
11.62119645
]
] |
[
38,
38,
38,
38,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.831005
| 1.2329
| 0
| 14
| 14
|
[
"Bi",
"O",
"Se",
"Sr"
] |
mp-10992
|
mp-10992
|
DyCuAs2
|
# generated using pymatgen
data_DyCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90405300
_cell_length_b 3.90405300
_cell_length_c 9.89106400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCuAs2
_chemical_formula_sum 'Dy2 Cu2 As4'
_cell_volume 150.75593608
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.76214800 1
Dy Dy1 1 0.50000000 0.00000000 0.23785200 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
As As4 1 0.00000000 0.00000000 0.00000000 1
As As5 1 0.50000000 0.50000000 0.00000000 1
As As6 1 0.00000000 0.50000000 0.33891400 1
As As7 1 0.50000000 0.00000000 0.66108600 1
|
# generated using pymatgen
data_DyCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90405300
_cell_length_b 3.90405300
_cell_length_c 9.89106400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCuAs2
_chemical_formula_sum 'Dy2 Cu2 As4'
_cell_volume 150.75593608
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.76214800 1.0
Dy Dy1 1 0.50000000 0.00000000 0.23785200 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
As As5 1 0.50000000 0.50000000 0.00000000 1.0
As As6 1 0.00000000 0.50000000 0.33891400 1.0
As As7 1 0.50000000 0.00000000 0.66108600 1.0
|
[
[
-1.1952715025379054e-16,
1.9520265,
7.538454645472001
],
[
1.9520265,
0,
2.352609354528
],
[
1.9520264999999999,
1.9520265,
4.945532
],
[
0,
0,
4.945532
],
[
0,
0,
0
],
[
1.9520264999999999,
1.9520265,
2.390543005075811e-16
],
[
-1.1952715025379054e-16,
1.9520265,
3.352220064496
],
[
1.9520265,
0,
6.538843935504
]
] |
[
[
3.904053,
0,
2.390543005075811e-16
],
[
-2.390543005075811e-16,
3.904053,
2.390543005075811e-16
],
[
0,
0,
9.891064
]
] |
[
66,
66,
29,
29,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.819574
| 0
| 0
| 129
| 129
|
[
"As",
"Cu",
"Dy"
] |
mp-1226455
|
mp-1226455
|
Cs2GeB4O9
|
# generated using pymatgen
data_Cs2GeB4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99205179
_cell_length_b 6.99205179
_cell_length_c 6.84209595
_cell_angle_alpha 61.92579125
_cell_angle_beta 61.92579125
_cell_angle_gamma 93.30622653
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2GeB4O9
_chemical_formula_sum 'Cs2 Ge1 B4 O9'
_cell_volume 243.10041457
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74009700 0.25990300 0.00000000 1
Cs Cs1 1 0.00983300 0.99016700 0.50000000 1
Ge Ge2 1 0.25411700 0.74588300 0.00000000 1
B B3 1 0.33562500 0.22731300 0.79886500 1
B B4 1 0.77268700 0.66437500 0.20113500 1
B B5 1 0.35470600 0.52089500 0.39586400 1
B B6 1 0.47910500 0.64529400 0.60413600 1
O O7 1 0.40249000 0.39701000 0.82671100 1
O O8 1 0.60299000 0.59751000 0.17328900 1
O O9 1 0.28502300 0.26645500 0.61510300 1
O O10 1 0.73354500 0.71497700 0.38489700 1
O O11 1 0.32025000 0.00822600 0.97878300 1
O O12 1 0.99177400 0.67975000 0.02121700 1
O O13 1 0.20305600 0.51871900 0.30319300 1
O O14 1 0.48128100 0.79694400 0.69680600 1
O O15 1 0.33518900 0.66481100 0.50000000 1
|
# generated using pymatgen
data_Cs2GeB4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59888000
_cell_length_b 10.16939800
_cell_length_c 6.84209595
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.28390499
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2GeB4O9
_chemical_formula_sum 'Cs4 Ge2 B8 O18'
_cell_volume 486.20082886
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75990300 0.00000000 1.0
Cs Cs1 1 0.50000000 0.49016700 0.50000000 1.0
Cs Cs2 1 0.00000000 0.25990300 0.00000000 1.0
Cs Cs3 1 0.00000000 0.99016700 0.50000000 1.0
Ge Ge4 1 0.50000000 0.24588300 0.00000000 1.0
Ge Ge5 1 0.00000000 0.74588300 0.00000000 1.0
B B6 1 0.71853100 0.94584400 0.79886500 1.0
B B7 1 0.28146900 0.94584400 0.20113500 1.0
B B8 1 0.56219950 0.08309450 0.39586400 1.0
B B9 1 0.43780050 0.08309450 0.60413600 1.0
B B10 1 0.21853100 0.44584400 0.79886500 1.0
B B11 1 0.78146900 0.44584400 0.20113500 1.0
B B12 1 0.06219950 0.58309450 0.39586400 1.0
B B13 1 0.93780050 0.58309450 0.60413600 1.0
O O14 1 0.60025000 0.99726000 0.82671100 1.0
O O15 1 0.39975000 0.99726000 0.17328900 1.0
O O16 1 0.72426100 0.99071600 0.61510300 1.0
O O17 1 0.27573900 0.99071600 0.38489700 1.0
O O18 1 0.83576200 0.84398800 0.97878300 1.0
O O19 1 0.16423800 0.84398800 0.02121700 1.0
O O20 1 0.63911250 0.15783150 0.30319300 1.0
O O21 1 0.36088750 0.15783150 0.69680700 1.0
O O22 1 0.50000000 0.16481100 0.50000000 1.0
O O23 1 0.10025000 0.49726000 0.82671100 1.0
O O24 1 0.89975000 0.49726000 0.17328900 1.0
O O25 1 0.22426100 0.49071600 0.61510300 1.0
O O26 1 0.77573900 0.49071600 0.38489700 1.0
O O27 1 0.33576200 0.34398800 0.97878300 1.0
O O28 1 0.66423800 0.34398800 0.02121700 1.0
O O29 1 0.13911250 0.65783150 0.30319300 1.0
O O30 1 0.86088750 0.65783150 0.69680700 1.0
O O31 1 0.00000000 0.66481100 0.50000000 1.0
|
[
[
5.011873371641952,
1.4968139367963404,
1.8499995833612988
],
[
-0.8871369110050327,
5.702495797877755,
-1.940526891463106
],
[
3.0949514996395253,
4.295633638778563,
-1.7439688140069207
],
[
0.3176375367326906,
1.3091240440279126,
1.6073906398009952
],
[
2.2021940123999935,
3.8262188557233614,
2.5624204686702248
],
[
1.592555054607788,
2.9998995610190335,
0.32475955348101765
],
[
-0.15547787970148771,
3.716328986318195,
1.815034025367638
],
[
-0.5198307208971525,
2.2864303261121077,
2.09614787270393
],
[
2.634046997916267,
3.4411349440952255,
1.3131896396559906
],
[
1.2726238109184453,
1.5345477256094349,
0.6460828152674045
],
[
0.8932173754812353,
4.117642112976138,
2.860044397048801
],
[
0.09564100744283588,
0.04737456452632982,
2.1675689024313574
],
[
3.227721527305222,
3.914765406852989,
3.5087537706406176
],
[
2.160597325994118,
2.9873677044168825,
-1.0331074421649304
],
[
-1.3131062369590956,
4.589700334533356,
2.0674925740001684
],
[
0.39621226506645496,
3.828729834344013,
0.4655786723340356
]
] |
[
[
6.037046723012475,
0,
-3.2199912815364486
],
[
-3.944446010128867,
5.75912527672378,
-0.403249245779703
],
[
0,
0,
6.99205179
]
] |
[
55,
55,
32,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.65795
| 4.2749
| 0
| 5
| 5
|
[
"B",
"Cs",
"Ge",
"O"
] |
mp-755023
|
mp-755023
|
Mg2Mn3O8
|
# generated using pymatgen
data_Mg2Mn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81289835
_cell_length_b 5.81238362
_cell_length_c 4.94401347
_cell_angle_alpha 76.78771023
_cell_angle_beta 103.21078226
_cell_angle_gamma 120.31429298
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Mn3O8
_chemical_formula_sum 'Mg2 Mn3 O8'
_cell_volume 139.10691674
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28477000 0.71538900 0.37804700 1
Mg Mg1 1 0.71527900 0.28471700 0.62206800 1
Mn Mn2 1 0.99995300 0.00003400 0.49994500 1
Mn Mn3 1 0.25753400 0.25754400 0.99997900 1
Mn Mn4 1 0.74247100 0.74239200 0.00000000 1
O O5 1 0.10237900 0.89757200 0.88738400 1
O O6 1 0.11113000 0.34118700 0.61943200 1
O O7 1 0.65884000 0.88882600 0.61942100 1
O O8 1 0.39431700 0.60574600 0.08927900 1
O O9 1 0.60581000 0.39408300 0.91107500 1
O O10 1 0.34108800 0.11121500 0.38051400 1
O O11 1 0.88886600 0.65889200 0.38049000 1
O O12 1 0.89756400 0.10240300 0.11236600 1
|
# generated using pymatgen
data_Mg2Mn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08369410
_cell_length_b 5.78500601
_cell_length_c 4.94401347
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.27706766
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Mn3O8
_chemical_formula_sum 'Mg4 Mn6 O16'
_cell_volume 278.21383518
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21533600 0.50000000 0.62201050 1.0
Mg Mg1 1 0.28466400 0.00000000 0.37798950 1.0
Mg Mg2 1 0.71533600 0.00000000 0.62201050 1.0
Mg Mg3 1 0.78466400 0.50000000 0.37798950 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.74243450 0.00000000 1.0
Mn Mn6 1 0.50000000 0.75756550 0.00000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn8 1 0.50000000 0.24243450 0.00000000 1.0
Mn Mn9 1 0.00000000 0.25756550 0.00000000 1.0
O O10 1 0.39762300 0.50000000 0.11267350 1.0
O O11 1 0.11505500 0.77381500 0.38062550 1.0
O O12 1 0.11505500 0.22618500 0.38062550 1.0
O O13 1 0.10574100 0.50000000 0.91077850 1.0
O O14 1 0.39425900 0.00000000 0.08922150 1.0
O O15 1 0.38494500 0.27381500 0.61937450 1.0
O O16 1 0.38494500 0.72618500 0.61937450 1.0
O O17 1 0.10237700 0.00000000 0.88732650 1.0
O O18 1 0.89762300 0.00000000 0.11267350 1.0
O O19 1 0.61505500 0.27381500 0.38062550 1.0
O O20 1 0.61505500 0.72618500 0.38062550 1.0
O O21 1 0.60574100 0.00000000 0.91077850 1.0
O O22 1 0.89425900 0.50000000 0.08922150 1.0
O O23 1 0.88494500 0.77381500 0.61937450 1.0
O O24 1 0.88494500 0.22618500 0.61937450 1.0
O O25 1 0.60237700 0.50000000 0.88732650 1.0
|
[
[
1.6271663863613943,
1.4159885777193597,
3.749788461655658
],
[
2.5107654900231564,
3.556648853048164,
6.071563586902291
],
[
1.7306060428522916,
4.9721600809643105,
3.4436383981458407
],
[
4.639019520918176,
1.2805604606327123,
1.8713131772047387
],
[
4.311432438637372,
3.6918581848083387,
9.079028391317703
],
[
4.201926891999977,
0.5090687031580936,
5.919396668001413
],
[
2.9063217358751654,
0.5525821211572582,
2.3570116494255027
],
[
2.5361628162863155,
3.2760119203027807,
3.933095244973683
],
[
0.1632595750625617,
1.9606993995173811,
2.4647797509924327
],
[
3.975769935752207,
3.012325877965253,
7.355003484294345
],
[
1.6009844577583034,
1.6960238508169432,
5.888030614634632
],
[
1.2307170174097704,
4.4197917727397416,
7.464120877392332
],
[
-0.0656801857709455,
4.463041653868382,
3.901092513583948
]
] |
[
[
4.813144938610278,
0,
1.1300022086136408
],
[
-0.6757334629539821,
4.972393783472134,
2.878363923991702
],
[
0,
0,
5.812383619999999
]
] |
[
12,
12,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.249842
| 1.4478
| 0
| 12
| 12
|
[
"Mg",
"Mn",
"O"
] |
mp-981252
|
mp-981252
|
YMg5
|
# generated using pymatgen
data_YMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26986508
_cell_length_b 6.26986508
_cell_length_c 7.03432104
_cell_angle_alpha 73.09076299
_cell_angle_beta 73.09076299
_cell_angle_gamma 34.12902315
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg5
_chemical_formula_sum 'Y1 Mg5'
_cell_volume 147.79287411
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.17531900 0.17531900 0.67173500 1
Mg Mg2 1 0.82838300 0.82838300 0.84453900 1
Mg Mg3 1 0.50000000 0.50000000 0.00000000 1
Mg Mg4 1 0.17161700 0.17161700 0.15546100 1
Mg Mg5 1 0.82468100 0.82468100 0.32826500 1
|
# generated using pymatgen
data_YMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.98766800
_cell_length_b 3.67976200
_cell_length_c 7.03432104
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.71311469
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg5
_chemical_formula_sum 'Y2 Mg10'
_cell_volume 295.58574818
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
Y Y1 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.32468100 0.50000000 0.67173500 1.0
Mg Mg3 1 0.17161700 0.00000000 0.84453900 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.32838300 0.50000000 0.15546100 1.0
Mg Mg6 1 0.17531900 0.00000000 0.32826500 1.0
Mg Mg7 1 0.82468100 0.00000000 0.67173500 1.0
Mg Mg8 1 0.67161700 0.50000000 0.84453900 1.0
Mg Mg9 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg10 1 0.82838300 0.00000000 0.15546100 1.0
Mg Mg11 1 0.67531900 0.50000000 0.32826500 1.0
|
[
[
1.8398810004347037,
0,
3.51716052
],
[
1.8398810004347024,
3.7076476057986865,
3.541003191370448
],
[
-3.6369863496972285e-17,
1.9597554497009473,
5.31482641095446
],
[
1.8398810004347037,
0,
7.03432104
],
[
1.8398810004347028,
3.7499220580661943,
-0.1041360306388151
],
[
-6.483499899672966e-17,
2.002029901968455,
1.6696871889451974
]
] |
[
[
3.6797620008694065,
0,
2.2532043779943893e-16
],
[
-1.8398810004347046,
5.709677507767141,
-1.823630659684355
],
[
0,
0,
7.03432104
]
] |
[
39,
12,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.01805
| 0
| 0.050589
| 12
| 12
|
[
"Y",
"Mg"
] |
mp-867902
|
mp-867902
|
LiSiRh2
|
# generated using pymatgen
data_LiSiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10275941
_cell_length_b 4.10275941
_cell_length_c 4.10275941
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSiRh2
_chemical_formula_sum 'Li1 Si1 Rh2'
_cell_volume 48.83297158
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiSiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80217800
_cell_length_b 5.80217800
_cell_length_c 5.80217800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSiRh2
_chemical_formula_sum 'Li4 Si4 Rh8'
_cell_volume 195.33188639
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Si Si4 1 0.00000000 0.00000000 0.00000000 1.0
Si Si5 1 0.00000000 0.50000000 0.50000000 1.0
Si Si6 1 0.50000000 0.00000000 0.50000000 1.0
Si Si7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.3687292497837698,
1.6749445153170264,
4.102759409999999
],
[
0,
0,
0
],
[
3.553093874675655,
2.5124167729755404,
6.1541391149999995
],
[
1.184364624891885,
0.8374722576585137,
2.0513797050000004
]
] |
[
[
3.553093874675655,
0,
2.0513797050000004
],
[
1.1843646248918849,
3.3498890306340536,
2.051379705
],
[
0,
0,
4.102759409999999
]
] |
[
3,
14,
45,
45
] |
[
1,
1,
1
] | -0.836234
| 0
| 0
| 225
| 225
|
[
"Li",
"Si",
"Rh"
] |
mp-29738
|
mp-29738
|
TlClO3
|
# generated using pymatgen
data_TlClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57492833
_cell_length_b 4.57492833
_cell_length_c 4.57492765
_cell_angle_alpha 83.89769319
_cell_angle_beta 83.89769319
_cell_angle_gamma 83.89769346
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlClO3
_chemical_formula_sum 'Tl1 Cl1 O3'
_cell_volume 94.23296053
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.99934400 0.99934400 0.99934400 1
Cl Cl1 1 0.51115800 0.51115800 0.51115800 1
O O2 1 0.44422800 0.84104200 0.44422800 1
O O3 1 0.84104200 0.44422800 0.44422800 1
O O4 1 0.44422800 0.44422800 0.84104200 1
|
# generated using pymatgen
data_TlClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11637576
_cell_length_b 6.11637576
_cell_length_c 8.72579794
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlClO3
_chemical_formula_sum 'Tl3 Cl3 O9'
_cell_volume 282.69888881
_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
Tl Tl0 1 0.33333333 0.66666667 0.66601067 1.0
Tl Tl1 1 0.00000000 0.00000000 0.99934400 1.0
Tl Tl2 1 0.66666667 0.33333333 0.33267733 1.0
Cl Cl3 1 0.33333333 0.66666667 0.17782467 1.0
Cl Cl4 1 0.00000000 0.00000000 0.51115800 1.0
Cl Cl5 1 0.66666667 0.33333333 0.84449133 1.0
O O6 1 0.20106200 0.79893800 0.24316600 1.0
O O7 1 0.59787600 0.79893800 0.24316600 1.0
O O8 1 0.20106200 0.40212400 0.24316600 1.0
O O9 1 0.86772867 0.13227133 0.57649933 1.0
O O10 1 0.26454267 0.13227133 0.57649933 1.0
O O11 1 0.86772867 0.73545733 0.57649933 1.0
O O12 1 0.53439533 0.46560467 0.90983267 1.0
O O13 1 0.93120933 0.46560467 0.90983267 1.0
O O14 1 0.53439533 0.06879067 0.90983267 1.0
|
[
[
0.003270892388803766,
0.0029703389232174308,
0.0036392223006702965
],
[
2.437423135865334,
2.213454908389822,
2.7118974205854793
],
[
0.9660349389937555,
2.5165109817602174,
2.8902139468982124
],
[
2.59769206870409,
0.7197547782879319,
2.8902139468982124
],
[
2.7711439096193624,
2.5165109817602174,
1.267802611456179
]
] |
[
[
4.549005253407407,
0,
0.4863336602666909
],
[
0.4371111929399478,
4.5279556756371635,
0.4863336602666909
],
[
0,
0,
4.57492765
]
] |
[
81,
17,
8,
8,
8
] |
[
1,
1,
1
] | -0.721836
| 4.4344
| 0.061991
| 160
| 160
|
[
"Cl",
"O",
"Tl"
] |
mp-1215585
|
mp-1215585
|
Zn4Ni5Ge
|
# generated using pymatgen
data_Zn4Ni5Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89428400
_cell_length_b 2.89428400
_cell_length_c 14.57079200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn4Ni5Ge
_chemical_formula_sum 'Zn4 Ni5 Ge1'
_cell_volume 122.05777423
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20242000 1
Zn Zn1 1 0.00000000 0.00000000 0.40025500 1
Zn Zn2 1 0.00000000 0.00000000 0.59974500 1
Zn Zn3 1 0.00000000 0.00000000 0.79758000 1
Ni Ni4 1 0.50000000 0.50000000 0.09710300 1
Ni Ni5 1 0.50000000 0.50000000 0.30083900 1
Ni Ni6 1 0.50000000 0.50000000 0.50000000 1
Ni Ni7 1 0.50000000 0.50000000 0.69916100 1
Ni Ni8 1 0.50000000 0.50000000 0.90289700 1
Ge Ge9 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zn4Ni5Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89428400
_cell_length_b 2.89428400
_cell_length_c 14.57079200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn4Ni5Ge
_chemical_formula_sum 'Zn4 Ni5 Ge1'
_cell_volume 122.05777423
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20242000 1.0
Zn Zn1 1 0.00000000 0.00000000 0.40025500 1.0
Zn Zn2 1 0.00000000 0.00000000 0.59974500 1.0
Zn Zn3 1 0.00000000 0.00000000 0.79758000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.09710300 1.0
Ni Ni5 1 0.50000000 0.50000000 0.30083900 1.0
Ni Ni6 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.50000000 0.50000000 0.69916100 1.0
Ni Ni8 1 0.50000000 0.50000000 0.90289700 1.0
Ge Ge9 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
2.94941971664
],
[
0,
0,
5.832032351960001
],
[
0,
0,
8.73875964804
],
[
0,
0,
11.62137228336
],
[
1.447142,
1.447142,
1.4148676155760003
],
[
1.447142,
1.447142,
4.3834624944880005
],
[
1.447142,
1.447142,
7.285396
],
[
1.447142,
1.447142,
10.187329505512002
],
[
1.447142,
1.447142,
13.155924384424
],
[
0,
0,
0
]
] |
[
[
2.894284,
0,
1.772237818211699e-16
],
[
-1.772237818211699e-16,
2.894284,
1.772237818211699e-16
],
[
0,
0,
14.570792
]
] |
[
30,
30,
30,
30,
28,
28,
28,
28,
28,
32
] |
[
1,
1,
1
] | -0.224921
| 0
| 0.04005
| 123
| 123
|
[
"Ge",
"Ni",
"Zn"
] |
mp-1105469
|
mp-1105469
|
Mg2VB2Ir5
|
# generated using pymatgen
data_Mg2VB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51364000
_cell_length_b 9.51364000
_cell_length_c 2.92306500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2VB2Ir5
_chemical_formula_sum 'Mg4 V2 B4 Ir10'
_cell_volume 264.56470161
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82406400 0.32406400 0.00000000 1
Mg Mg1 1 0.17593600 0.67593600 0.00000000 1
Mg Mg2 1 0.32406400 0.17593600 0.00000000 1
Mg Mg3 1 0.67593600 0.82406400 0.00000000 1
V V4 1 0.50000000 0.50000000 0.00000000 1
V V5 1 0.00000000 0.00000000 0.00000000 1
B B6 1 0.62379000 0.12379000 0.00000000 1
B B7 1 0.37621000 0.87621000 0.00000000 1
B B8 1 0.12379000 0.37621000 0.00000000 1
B B9 1 0.87621000 0.62379000 0.00000000 1
Ir Ir10 1 0.50000000 0.00000000 0.50000000 1
Ir Ir11 1 0.00000000 0.50000000 0.50000000 1
Ir Ir12 1 0.71358500 0.57209500 0.50000000 1
Ir Ir13 1 0.28641500 0.42790500 0.50000000 1
Ir Ir14 1 0.21358500 0.92790500 0.50000000 1
Ir Ir15 1 0.78641500 0.07209500 0.50000000 1
Ir Ir16 1 0.42790500 0.71358500 0.50000000 1
Ir Ir17 1 0.57209500 0.28641500 0.50000000 1
Ir Ir18 1 0.07209500 0.21358500 0.50000000 1
Ir Ir19 1 0.92790500 0.78641500 0.50000000 1
|
# generated using pymatgen
data_Mg2VB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51364000
_cell_length_b 9.51364000
_cell_length_c 2.92306500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2VB2Ir5
_chemical_formula_sum 'Mg4 V2 B4 Ir10'
_cell_volume 264.56470161
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32406400 0.82406400 0.00000000 1.0
Mg Mg1 1 0.67593600 0.17593600 0.00000000 1.0
Mg Mg2 1 0.17593600 0.32406400 0.00000000 1.0
Mg Mg3 1 0.82406400 0.67593600 0.00000000 1.0
V V4 1 0.50000000 0.50000000 0.00000000 1.0
V V5 1 0.00000000 0.00000000 0.00000000 1.0
B B6 1 0.12379000 0.62379000 0.00000000 1.0
B B7 1 0.87621000 0.37621000 0.00000000 1.0
B B8 1 0.37621000 0.12379000 0.00000000 1.0
B B9 1 0.62379000 0.87621000 0.00000000 1.0
Ir Ir10 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir12 1 0.57209500 0.71358500 0.50000000 1.0
Ir Ir13 1 0.42790500 0.28641500 0.50000000 1.0
Ir Ir14 1 0.92790500 0.21358500 0.50000000 1.0
Ir Ir15 1 0.07209500 0.78641500 0.50000000 1.0
Ir Ir16 1 0.71358500 0.42790500 0.50000000 1.0
Ir Ir17 1 0.28641500 0.57209500 0.50000000 1.0
Ir Ir18 1 0.21358500 0.07209500 0.50000000 1.0
Ir Ir19 1 0.78641500 0.92790500 0.50000000 1.0
|
[
[
2.9230649999999994,
7.8398482329600006,
3.083028232960001
],
[
-1.0249018649723638e-16,
1.67379176704,
6.43061176704
],
[
-1.887810328587692e-16,
3.0830282329600003,
1.6737917670400004
],
[
-3.9376140585324197e-16,
6.430611767039999,
7.839848232960001
],
[
-2.912712193560056e-16,
4.75682,
4.75682
],
[
0,
0,
0
],
[
2.9230649999999994,
5.9345134956,
1.1776934956000005
],
[
-2.191582908678456e-16,
3.5791265044,
8.3359465044
],
[
-7.211292848815981e-17,
1.1776934956,
3.5791265044
],
[
-5.104295102238514e-16,
8.335946504399999,
5.9345134956
],
[
1.4615324999999995,
4.75682,
3.8076427425474705e-16
],
[
1.461532499999999,
9.51364,
4.756820000000001
],
[
1.4615324999999992,
6.788790799400001,
5.442705875800001
],
[
1.4615324999999997,
2.7248492005999996,
4.0709341242
],
[
1.4615324999999997,
2.0319707994000002,
8.8277541242
],
[
1.4615324999999992,
7.481669200599999,
0.6858858758000005
],
[
1.4615324999999997,
4.0709341242,
6.788790799400001
],
[
1.4615324999999992,
5.442705875800001,
2.7248492006000005
],
[
1.4615325,
0.6858858758,
2.0319707994000002
],
[
1.4615324999999992,
8.827754124199998,
7.4816692006
]
] |
[
[
2.923065,
0,
1.789861097974829e-16
],
[
-5.825424387120113e-16,
9.51364,
5.825424387120113e-16
],
[
0,
0,
9.51364
]
] |
[
12,
12,
12,
12,
23,
23,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.51207
| 0
| 0
| 127
| 127
|
[
"B",
"Ir",
"Mg",
"V"
] |
mp-1186512
|
mp-1186512
|
Pm3Hg
|
# generated using pymatgen
data_Pm3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16913424
_cell_length_b 6.16913424
_cell_length_c 6.16913424
_cell_angle_alpha 134.32184283
_cell_angle_beta 134.32184283
_cell_angle_gamma 66.58574857
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Hg
_chemical_formula_sum 'Pm3 Hg1'
_cell_volume 118.26619902
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.50000000 1
Pm Pm1 1 0.25000000 0.75000000 0.50000000 1
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pm3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78902800
_cell_length_b 4.78902800
_cell_length_c 10.31325800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Hg
_chemical_formula_sum 'Pm6 Hg2'
_cell_volume 236.53239840
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.00000000 0.75000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.75000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1.0
Pm Pm3 1 0.00000000 0.50000000 0.25000000 1.0
Pm Pm4 1 0.50000000 0.00000000 0.25000000 1.0
Pm Pm5 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg6 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.114452740090577,
1.0858934910320497,
1.2257334235101858
],
[
0.5162349066148002,
3.257680473096149,
1.2257334233692538
],
[
1.8153438233526882,
2.1717869820640994,
-1.8588336965602807
],
[
0,
0,
0
]
] |
[
[
4.413561656828465,
0,
-1.858833696419349
],
[
-0.7828740101230884,
4.343573964128199,
-1.8588336967012122
],
[
0,
0,
6.169134240000001
]
] |
[
61,
61,
61,
80
] |
[
1,
1,
1
] | -0.151689
| 0
| 0.004536
| 139
| 139
|
[
"Hg",
"Pm"
] |
mp-29049
|
mp-29049
|
SrCuO3
|
# generated using pymatgen
data_SrCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85589300
_cell_length_b 5.40955900
_cell_length_c 8.55260600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCuO3
_chemical_formula_sum 'Sr3 Cu3 O9'
_cell_volume 178.39607755
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.69687900 1
Sr Sr1 1 0.50000000 0.50000000 0.30312100 1
Sr Sr2 1 0.50000000 0.00000000 0.00000000 1
Cu Cu3 1 0.00000000 0.50000000 0.00000000 1
Cu Cu4 1 0.00000000 0.00000000 0.66582300 1
Cu Cu5 1 0.00000000 0.00000000 0.33417700 1
O O6 1 0.50000000 0.50000000 0.00000000 1
O O7 1 0.50000000 0.00000000 0.69288900 1
O O8 1 0.50000000 0.00000000 0.30711100 1
O O9 1 0.00000000 0.25024900 0.83066100 1
O O10 1 0.00000000 0.74975100 0.83066100 1
O O11 1 0.00000000 0.24860900 0.50000000 1
O O12 1 0.00000000 0.75139100 0.50000000 1
O O13 1 0.00000000 0.25024900 0.16933900 1
O O14 1 0.00000000 0.74975100 0.16933900 1
|
# generated using pymatgen
data_SrCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85589300
_cell_length_b 5.40955900
_cell_length_c 8.55260600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCuO3
_chemical_formula_sum 'Sr3 Cu3 O9'
_cell_volume 178.39607755
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.69687900 1.0
Sr Sr1 1 0.50000000 0.50000000 0.30312100 1.0
Sr Sr2 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.66582300 1.0
Cu Cu5 1 0.00000000 0.00000000 0.33417700 1.0
O O6 1 0.50000000 0.50000000 0.00000000 1.0
O O7 1 0.50000000 0.00000000 0.69288900 1.0
O O8 1 0.50000000 0.00000000 0.30711100 1.0
O O9 1 0.00000000 0.25024900 0.83066100 1.0
O O10 1 0.00000000 0.74975100 0.83066100 1.0
O O11 1 0.00000000 0.24860900 0.50000000 1.0
O O12 1 0.00000000 0.75139100 0.50000000 1.0
O O13 1 0.00000000 0.25024900 0.16933900 1.0
O O14 1 0.00000000 0.74975100 0.16933900 1.0
|
[
[
1.9279464999999998,
2.7047795,
5.960131516674001
],
[
1.9279464999999998,
2.7047795,
2.5924744833260003
],
[
1.9279465,
0,
1.1805267550761713e-16
],
[
-1.6561997785371892e-16,
2.7047795,
1.6561997785371892e-16
],
[
0,
0,
5.694521784738001
],
[
0,
0,
2.858084215262
],
[
1.9279464999999998,
2.7047795,
2.8367265336133607e-16
],
[
1.9279465,
0,
5.926006618734
],
[
1.9279465,
0,
2.6265993812660007
],
[
-8.289246767583061e-17,
1.353736730191,
7.104316252566001
],
[
-2.483474880316072e-16,
4.055822269808999,
7.104316252566001
],
[
-8.23492341484704e-17,
1.3448650534309998,
4.276303
],
[
-2.4889072155896744e-16,
4.064693946569,
4.276303
],
[
-8.289246767583061e-17,
1.353736730191,
1.4482897474340002
],
[
-2.483474880316072e-16,
4.055822269808999,
1.4482897474340004
]
] |
[
[
3.855893,
0,
2.3610535101523426e-16
],
[
-3.3123995570743783e-16,
5.409559,
3.3123995570743783e-16
],
[
0,
0,
8.552606
]
] |
[
38,
38,
38,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.706298
| 0
| 0.042853
| 47
| 47
|
[
"Cu",
"O",
"Sr"
] |
mp-21111
|
mp-21111
|
NdSnPt
|
# generated using pymatgen
data_NdSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64912922
_cell_length_b 7.64912922
_cell_length_c 4.15159800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999328
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSnPt
_chemical_formula_sum 'Nd3 Sn3 Pt3'
_cell_volume 210.36328833
_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 0.58998000 0.58998000 0.00000000 1
Nd Nd1 1 0.41002000 0.00000000 0.00000000 1
Nd Nd2 1 0.00000000 0.41002000 0.00000000 1
Sn Sn3 1 0.00000000 0.74681800 0.50000000 1
Sn Sn4 1 0.25318200 0.25318200 0.50000000 1
Sn Sn5 1 0.74681800 0.00000000 0.50000000 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
Pt Pt7 1 0.33333300 0.66666700 0.50000000 1
Pt Pt8 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_NdSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64912922
_cell_length_b 7.64912922
_cell_length_c 4.15159800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSnPt
_chemical_formula_sum 'Nd3 Sn3 Pt3'
_cell_volume 210.36327391
_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 0.58998000 0.58998000 0.00000000 1.0
Nd Nd1 1 0.41002000 0.00000000 0.00000000 1.0
Nd Nd2 1 0.00000000 0.41002000 0.00000000 1.0
Sn Sn3 1 0.00000000 0.74681800 0.50000000 1.0
Sn Sn4 1 0.25318200 0.25318200 0.50000000 1.0
Sn Sn5 1 0.74681800 0.00000000 0.50000000 1.0
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt7 1 0.33333333 0.66666667 0.50000000 1.0
Pt Pt8 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
4.151598000000001,
2.716112161479847,
-1.5681482999544623
],
[
1.4962921335660912e-15,
3.90822850843832,
2.256416170226834
],
[
4.151598,
2.356254781088794e-16,
3.1362959627844
],
[
2.075799,
1.2528591635948634e-17,
5.71250738582196
],
[
2.0757990000000017,
4.9471768504269455,
-2.8562542731461673
],
[
2.0757990000000004,
1.6771638194912215,
0.9683107203809799
],
[
0,
0,
0
],
[
2.0757990000000017,
4.4162271132787785,
-5.179621524214867e-7
],
[
2.075799000000001,
2.2081135566393892,
3.8245643510189247
]
] |
[
[
4.151598,
0,
2.5421206010232765e-16
],
[
2.5361743339877475e-15,
6.624340669918167,
-3.824565386943228
],
[
0,
0,
7.64912922
]
] |
[
60,
60,
60,
50,
50,
50,
78,
78,
78
] |
[
1,
1,
1
] | -1.045324
| 0
| 0
| 189
| 189
|
[
"Nd",
"Pt",
"Sn"
] |
mp-1201
|
mp-1201
|
Sb2Te3
|
# generated using pymatgen
data_Sb2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.74489572
_cell_length_b 10.74489572
_cell_length_c 10.74489621
_cell_angle_alpha 23.26376926
_cell_angle_beta 23.26376926
_cell_angle_gamma 23.26376624
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb2Te3
_chemical_formula_sum 'Sb2 Te3'
_cell_volume 169.89340677
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.60327800 0.60327800 0.60327800 1
Sb Sb1 1 0.39672200 0.39672200 0.39672200 1
Te Te2 1 0.78462500 0.78462500 0.78462500 1
Te Te3 1 0.21537500 0.21537500 0.21537500 1
Te Te4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sb2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33283633
_cell_length_b 4.33283633
_cell_length_c 31.34891821
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb2Te3
_chemical_formula_sum 'Sb6 Te9'
_cell_volume 509.68019471
_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
Sb Sb0 1 0.66666667 0.33333333 0.93661133 1.0
Sb Sb1 1 0.66666667 0.33333333 0.73005533 1.0
Sb Sb2 1 0.33333333 0.66666667 0.26994467 1.0
Sb Sb3 1 0.33333333 0.66666667 0.06338867 1.0
Sb Sb4 1 0.00000000 0.00000000 0.60327800 1.0
Sb Sb5 1 0.00000000 0.00000000 0.39672200 1.0
Te Te6 1 0.00000000 0.00000000 0.78462500 1.0
Te Te7 1 0.33333333 0.66666667 0.88204167 1.0
Te Te8 1 0.00000000 0.00000000 0.00000000 1.0
Te Te9 1 0.66666667 0.33333333 0.11795833 1.0
Te Te10 1 0.00000000 0.00000000 0.21537500 1.0
Te Te11 1 0.66666667 0.33333333 0.33333333 1.0
Te Te12 1 0.33333333 0.66666667 0.45129167 1.0
Te Te13 1 0.66666667 0.33333333 0.54870833 1.0
Te Te14 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
3.7860919083325153,
2.2476638377503404,
3.0973613288941646
],
[
2.4897741241309848,
1.4780875368238036,
9.394735004802213
],
[
4.924201385721673,
2.9233176722752385,
8.313442960741517
],
[
1.3516646467418265,
0.8024337022989065,
4.178653372954857
],
[
0,
0,
0
]
] |
[
[
4.243853954739439,
0,
0.8736000618481893
],
[
2.032012077724061,
3.725751374574144,
0.8736000618481893
],
[
0,
0,
10.74489621
]
] |
[
51,
51,
52,
52,
52
] |
[
1,
1,
1
] | -0.383203
| 0.1611
| 0
| 166
| 166
|
[
"Sb",
"Te"
] |
mp-754036
|
mp-754036
|
VCrO3
|
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10928522
_cell_length_b 5.50969104
_cell_length_c 9.10312116
_cell_angle_alpha 85.19557322
_cell_angle_beta 73.53788623
_cell_angle_gamma 117.58434168
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V4 Cr4 O12'
_cell_volume 210.73718555
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15100800 0.87622900 0.57196200 1
V V1 1 0.14817600 0.37017300 0.07664500 1
V V2 1 0.34924100 0.37695200 0.67624900 1
V V3 1 0.85188100 0.12936400 0.42486900 1
Cr Cr4 1 0.34920400 0.87136800 0.17292000 1
Cr Cr5 1 0.65063900 0.62863700 0.32484200 1
Cr Cr6 1 0.65082500 0.12620800 0.82639200 1
Cr Cr7 1 0.84923900 0.62363400 0.92555300 1
O O8 1 0.05239200 0.52650100 0.72498100 1
O O9 1 0.05304000 0.02327400 0.22323600 1
O O10 1 0.44626200 0.87422800 0.37285100 1
O O11 1 0.55357200 0.62507400 0.12558800 1
O O12 1 0.25116000 0.77573400 0.97324200 1
O O13 1 0.25065700 0.28044200 0.47206000 1
O O14 1 0.74896800 0.72208000 0.52616900 1
O O15 1 0.74840500 0.22166600 0.02613500 1
O O16 1 0.44943200 0.37469200 0.87689900 1
O O17 1 0.55292800 0.12644000 0.62619700 1
O O18 1 0.94727400 0.97215600 0.77605000 1
O O19 1 0.94569500 0.47514900 0.27716100 1
|
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10928522
_cell_length_b 5.50969104
_cell_length_c 9.08907220
_cell_angle_alpha 69.86806667
_cell_angle_beta 73.84029610
_cell_angle_gamma 62.41565832
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V4 Cr4 O12'
_cell_volume 210.73718584
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72297000 0.12377100 0.42803800 1.0
V V1 1 0.22482100 0.62982700 0.92335500 1.0
V V2 1 0.02549000 0.62304800 0.32375100 1.0
V V3 1 0.27675000 0.87063600 0.57513100 1.0
Cr Cr4 1 0.52212400 0.12863200 0.82708000 1.0
Cr Cr5 1 0.97548100 0.37136300 0.67515800 1.0
Cr Cr6 1 0.47721700 0.87379200 0.17360800 1.0
Cr Cr7 1 0.77479200 0.37636600 0.07444700 1.0
O O8 1 0.77737300 0.47349900 0.27501900 1.0
O O9 1 0.27627600 0.97672600 0.77676400 1.0
O O10 1 0.81911300 0.12577200 0.62714900 1.0
O O11 1 0.67916000 0.37492600 0.87441200 1.0
O O12 1 0.22440200 0.22426600 0.02675800 1.0
O O13 1 0.72271700 0.71955800 0.52794000 1.0
O O14 1 0.27513700 0.27792000 0.47383100 1.0
O O15 1 0.77454000 0.77833400 0.97386500 1.0
O O16 1 0.32633100 0.62530800 0.12310100 1.0
O O17 1 0.17912500 0.87356000 0.37380300 1.0
O O18 1 0.72332400 0.02784400 0.22395000 1.0
O O19 1 0.22285600 0.52485100 0.72283900 1.0
|
[
[
2.557264679312846,
2.0865165879065404,
4.459525539200778
],
[
5.098944448133028,
2.080124698566514,
8.852118879185138
],
[
5.114573364141443,
0.24767290952566198,
2.9593221396048417
],
[
5.107283346649855,
2.5801864563661603,
5.9253513509251725
],
[
2.5544287860316497,
0.20617916612606027,
7.399312566806519
],
[
2.5544258567542184,
4.438843595075626,
7.3940992317193475
],
[
5.097951741544348,
4.434751482380884,
2.955389497682821
],
[
2.5497967637153773,
2.5566952155724434,
1.4757027658240573
],
[
1.7781550715150307,
1.1707539075079878,
2.811817856162093
],
[
4.32572789697384,
1.1476071676692332,
7.25606890637145
],
[
1.5536767438700363,
1.1502561006877876,
5.924575346827961
],
[
3.5516986671114434,
3.494645619637832,
8.862791526182908
],
[
5.8708846816974285,
3.4867965843666857,
1.3559333642456732
],
[
3.333841911689105,
3.503211589328763,
5.7953020700070415
],
[
4.335977756914868,
1.1557029401108248,
4.574734538060618
],
[
1.7832516530112688,
1.1536173127078158,
8.998033412922712
],
[
4.082928110003051,
1.1712613481038099,
1.4716490718382262
],
[
6.111544124640034,
3.503840070800652,
4.436667536256413
],
[
3.3197957862900838,
3.483211912267764,
3.0956437062064515
],
[
5.887277551211958,
3.5023177490131876,
7.52802422089461
]
] |
[
[
5.109269962109209,
0,
0.012486536710389667
],
[
2.547671911550504,
4.655418310288561,
1.4809265827794678
],
[
0,
0,
8.859793821748038
]
] |
[
23,
23,
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.439795
| 1.3624
| 0.010773
| 1
| 1
|
[
"Cr",
"O",
"V"
] |
mp-1226572
|
mp-1226572
|
CeGaSi
|
# generated using pymatgen
data_CeGaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10244000
_cell_length_b 4.26291500
_cell_length_c 7.77739613
_cell_angle_alpha 74.09411983
_cell_angle_beta 74.70783027
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGaSi
_chemical_formula_sum 'Ce2 Ga2 Si2'
_cell_volume 125.79132732
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74094700 0.24094700 0.51810500 1
Ce Ce1 1 0.00905300 0.00905300 0.98189500 1
Ga Ga2 1 0.33376300 0.83376300 0.33247300 1
Ga Ga3 1 0.41623700 0.41623700 0.16752700 1
Si Si4 1 0.16634600 0.66634600 0.66730800 1
Si Si5 1 0.58365400 0.58365400 0.83269200 1
|
# generated using pymatgen
data_CeGaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10244000
_cell_length_b 4.26291500
_cell_length_c 14.38572600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGaSi
_chemical_formula_sum 'Ce4 Ga4 Si4'
_cell_volume 251.58265462
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.25000000 0.13405300 1.0
Ce Ce1 1 0.50000000 0.25000000 0.36594700 1.0
Ce Ce2 1 0.50000000 0.75000000 0.63405300 1.0
Ce Ce3 1 0.00000000 0.75000000 0.86594700 1.0
Ga Ga4 1 0.50000000 0.75000000 0.04123700 1.0
Ga Ga5 1 0.50000000 0.25000000 0.95876300 1.0
Ga Ga6 1 0.00000000 0.25000000 0.54123700 1.0
Ga Ga7 1 0.00000000 0.75000000 0.45876300 1.0
Si Si8 1 0.50000000 0.75000000 0.20865450 1.0
Si Si9 1 0.00000000 0.75000000 0.29134550 1.0
Si Si10 1 0.00000000 0.25000000 0.70865450 1.0
Si Si11 1 0.50000000 0.25000000 0.79134550 1.0
|
[
[
2.855098429465657,
0.9848117761311017,
2.6647005319565342
],
[
0.032932884239029514,
0.03699767666691068,
0.12043924815234477
],
[
1.0544289025261573,
3.407791746410728,
3.8564214470947262
],
[
1.5141671123448817,
1.7012555175793336,
5.537828615613471
],
[
0.4454077703160146,
2.723514566536578,
1.6290113159102968
],
[
2.123188244555024,
2.385532697453484,
-0.012157657368424554
]
] |
[
[
3.957186851217464,
0,
-1.081982522110042
],
[
-0.3194352988336474,
4.0872378111920495,
-1.1682861215670068
],
[
0,
0,
7.777396404166325
]
] |
[
58,
58,
31,
31,
14,
14
] |
[
1,
1,
1
] | -0.622787
| 0
| 0
| 74
| 74
|
[
"Ce",
"Ga",
"Si"
] |
mp-1225586
|
mp-1225586
|
ErGaAu
|
# generated using pymatgen
data_ErGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68628908
_cell_length_b 5.68628908
_cell_length_c 7.07106599
_cell_angle_alpha 52.38672411
_cell_angle_beta 52.38672411
_cell_angle_gamma 46.75528116
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaAu
_chemical_formula_sum 'Er2 Ga2 Au2'
_cell_volume 124.39654349
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53715200 0.53715200 0.70431600 1
Er Er1 1 0.46284800 0.46284800 0.29568400 1
Ga Ga2 1 0.84136000 0.84136000 0.10893800 1
Ga Ga3 1 0.15864000 0.15864000 0.89106200 1
Au Au4 1 0.17718500 0.17718500 0.28199400 1
Au Au5 1 0.82281500 0.82281500 0.71800600 1
|
# generated using pymatgen
data_ErGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43899800
_cell_length_b 4.51252200
_cell_length_c 7.07106599
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.67554610
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaAu
_chemical_formula_sum 'Er4 Ga4 Au4'
_cell_volume 248.79308692
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53715200 0.00000000 0.29568400 1.0
Er Er1 1 0.46284800 0.00000000 0.70431600 1.0
Er Er2 1 0.03715200 0.50000000 0.29568400 1.0
Er Er3 1 0.96284800 0.50000000 0.70431600 1.0
Ga Ga4 1 0.84136000 0.00000000 0.89106200 1.0
Ga Ga5 1 0.15864000 0.00000000 0.10893800 1.0
Ga Ga6 1 0.34136000 0.50000000 0.89106200 1.0
Ga Ga7 1 0.65864000 0.50000000 0.10893800 1.0
Au Au8 1 0.67718500 0.50000000 0.71800600 1.0
Au Au9 1 0.32281500 0.50000000 0.28199400 1.0
Au Au10 1 0.17718500 0.00000000 0.71800600 1.0
Au Au11 1 0.82281500 0.00000000 0.28199400 1.0
|
[
[
2.6462244354196494,
1.149977857902611,
5.309090421595126
],
[
3.383652489688332,
4.044609990604979,
3.57461478156817
],
[
3.885058373160321,
1.0822508215337685,
2.3952776440479204
],
[
2.1448185519476604,
4.1123370269738215,
6.488427559115375
],
[
1.4183911473955901,
1.8889391468799057,
2.4304433725352643
],
[
4.611485777712392,
3.305648701627686,
6.453261830628032
]
] |
[
[
4.152775679095182,
0,
1.7655902557396996
],
[
1.8771012460127992,
5.19458784850759,
1.351529318099215
],
[
0,
0,
5.766585629324381
]
] |
[
68,
68,
31,
31,
79,
79
] |
[
1,
1,
1
] | -0.784584
| 0
| 0
| 12
| 12
|
[
"Au",
"Er",
"Ga"
] |
mp-753926
|
mp-753926
|
LiVCoO4
|
# generated using pymatgen
data_LiVCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87614366
_cell_length_b 5.91256133
_cell_length_c 5.91307460
_cell_angle_alpha 89.95556220
_cell_angle_beta 60.21410107
_cell_angle_gamma 60.21259970
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVCoO4
_chemical_formula_sum 'Li2 V2 Co2 O8'
_cell_volume 146.25387262
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
V V2 1 0.24994100 0.87613000 0.62381800 1
V V3 1 0.75005800 0.12387100 0.37618400 1
Co Co4 1 0.50000000 0.00000000 0.00000000 1
Co Co5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.98665800 0.76632300 0.26038300 1
O O7 1 0.51334500 0.23961500 0.73364100 1
O O8 1 0.48665600 0.76038600 0.26635900 1
O O9 1 0.01334300 0.23367600 0.73961800 1
O O10 1 0.49931600 0.75297700 0.74710500 1
O O11 1 0.99921600 0.24710500 0.25301100 1
O O12 1 0.00078400 0.75289500 0.74698800 1
O O13 1 0.50068400 0.24702300 0.25289500 1
|
# generated using pymatgen
data_LiVCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87614366
_cell_length_b 5.95530428
_cell_length_c 8.35874402
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVCoO4
_chemical_formula_sum 'Li4 V4 Co4 O16'
_cell_volume 292.50775640
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 1.0
Li Li1 1 0.25000000 0.75000000 0.25000000 1.0
Li Li2 1 0.25000000 0.25000000 0.75000000 1.0
Li Li3 1 0.75000000 0.25000000 0.75000000 1.0
V V4 1 0.00000000 0.75000000 0.87384400 1.0
V V5 1 0.00000000 0.25000000 0.12615600 1.0
V V6 1 0.50000000 0.25000000 0.37384400 1.0
V V7 1 0.50000000 0.75000000 0.62615600 1.0
Co Co8 1 0.50000000 0.00000000 0.00000000 1.0
Co Co9 1 0.50000000 0.50000000 0.00000000 1.0
Co Co10 1 0.00000000 0.50000000 0.50000000 1.0
Co Co11 1 0.00000000 0.00000000 0.50000000 1.0
O O12 1 0.50000000 0.51335300 0.74703000 1.0
O O13 1 0.00000000 0.48664700 0.24703000 1.0
O O14 1 0.00000000 0.51335300 0.75297000 1.0
O O15 1 0.50000000 0.48664700 0.25297000 1.0
O O16 1 0.24935700 0.75000000 0.99706400 1.0
O O17 1 0.24935700 0.25000000 0.00293600 1.0
O O18 1 0.75064300 0.75000000 0.99706400 1.0
O O19 1 0.75064300 0.25000000 0.00293600 1.0
O O20 1 0.00000000 0.01335300 0.24703000 1.0
O O21 1 0.50000000 0.98664700 0.74703000 1.0
O O22 1 0.50000000 0.01335300 0.25297000 1.0
O O23 1 0.00000000 0.98664700 0.75297000 1.0
O O24 1 0.74935700 0.25000000 0.49706400 1.0
O O25 1 0.74935700 0.75000000 0.50293600 1.0
O O26 1 0.25064300 0.25000000 0.49706400 1.0
O O27 1 0.25064300 0.75000000 0.50293600 1.0
|
[
[
1.6908769166482132,
2.424979456787322,
0.00229284943639686
],
[
4.240793429500782,
2.424979456787322,
1.4618105285761025
],
[
4.237513352243766,
4.249194502950153,
4.422286655659935
],
[
4.244071788678604,
0.6007692605834047,
4.41441791319181
],
[
2.549916512852568,
0,
1.4595176791397055
],
[
1.6908769166482132,
2.424979456787322,
2.958830149436397
],
[
7.623306796269396,
3.716635064527262,
4.423267818618343
],
[
3.428292729345926,
1.1621229050761883,
5.837644970849949
],
[
5.053302611242495,
3.6878408584573696,
2.999053609923313
],
[
0.8582817808113593,
1.1333189990884687,
4.413436666058121
],
[
5.092811083197029,
3.651907512866695,
5.878661583767782
],
[
5.931483037589696,
1.1984490973388624,
4.413952901299082
],
[
2.5501038214118656,
3.651509816235782,
4.422736842778523
],
[
3.388775775804534,
1.1980514007079492,
2.9580340733844226
]
] |
[
[
5.099833025705136,
0,
2.919035358279411
],
[
3.3817538332964263,
4.849958913574644,
0.00458569887279372
],
[
0,
0,
5.9130746
]
] |
[
3,
3,
23,
23,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.124402
| 1.5981
| 0.005349
| 74
| 74
|
[
"Co",
"Li",
"O",
"V"
] |
mp-1224279
|
mp-1224279
|
HfTiCN
|
# generated using pymatgen
data_HfTiCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44617559
_cell_length_b 5.44617559
_cell_length_c 5.44617533
_cell_angle_alpha 33.68071565
_cell_angle_beta 33.68071565
_cell_angle_gamma 33.68071659
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTiCN
_chemical_formula_sum 'Hf1 Ti1 C1 N1'
_cell_volume 44.25986271
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00028600 0.00028600 0.00028600 1
Ti Ti1 1 0.49837300 0.49837300 0.49837300 1
C C2 1 0.75403500 0.75403500 0.75403500 1
N N3 1 0.24730500 0.24730500 0.24730500 1
|
# generated using pymatgen
data_HfTiCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15557992
_cell_length_b 3.15557992
_cell_length_c 15.39722037
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTiCN
_chemical_formula_sum 'Hf3 Ti3 C3 N3'
_cell_volume 132.77959054
_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 0.00000000 0.00000000 0.00028600 1.0
Hf Hf1 1 0.66666667 0.33333333 0.33361933 1.0
Hf Hf2 1 0.33333333 0.66666667 0.66695267 1.0
Ti Ti3 1 0.33333333 0.66666667 0.16503967 1.0
Ti Ti4 1 0.00000000 0.00000000 0.49837300 1.0
Ti Ti5 1 0.66666667 0.33333333 0.83170633 1.0
C C6 1 0.66666667 0.33333333 0.08736833 1.0
C C7 1 0.33333333 0.66666667 0.42070167 1.0
C C8 1 0.00000000 0.00000000 0.75403500 1.0
N N9 1 0.00000000 0.00000000 0.24730500 1.0
N N10 1 0.66666667 0.33333333 0.58063833 1.0
N N11 1 0.33333333 0.66666667 0.91397167 1.0
|
[
[
0.0012561193813017694,
0.0007695571303084892,
5.442025428417223
],
[
2.188867078382891,
1.3410017332280864,
3.6608859693930493
],
[
3.311741180698881,
2.028926611021544,
5.397368507588612
],
[
1.086169942632287,
0.665438203185108,
1.8577438232559513
]
] |
[
[
3.020254993433115,
0,
0.9141902978364798
],
[
1.3717708153143304,
2.6907591968828286,
0.9141902978364799
],
[
0,
0,
5.44617533
]
] |
[
72,
22,
6,
7
] |
[
1,
1,
1
] | -1.408237
| 0
| 0.036497
| 160
| 160
|
[
"C",
"Hf",
"N",
"Ti"
] |
mp-673798
|
mp-673798
|
K3ClO
|
# generated using pymatgen
data_K3ClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37415510
_cell_length_b 7.37415510
_cell_length_c 5.27561400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.05389697
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3ClO
_chemical_formula_sum 'K6 Cl2 O2'
_cell_volume 286.87807341
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29375800 0.70624200 0.00000000 1
K K1 1 0.21395200 0.19775400 0.00000000 1
K K2 1 0.80224600 0.78604800 0.00000000 1
K K3 1 0.52501100 0.97743900 0.50000000 1
K K4 1 0.02256100 0.47498900 0.50000000 1
K K5 1 0.70568000 0.29432000 0.00000000 1
Cl Cl6 1 0.99904600 0.00095400 0.50000000 1
Cl Cl7 1 0.49693300 0.50306700 0.50000000 1
O O8 1 0.00554800 0.49243500 0.00000000 1
O O9 1 0.50756500 0.99445200 0.00000000 1
|
# generated using pymatgen
data_K3ClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.42372400
_cell_length_b 10.43353400
_cell_length_c 5.27561400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3ClO
_chemical_formula_sum 'K12 Cl4 O4'
_cell_volume 573.75614681
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79375800 0.00000000 1.0
K K1 1 0.20585300 0.00809900 0.00000000 1.0
K K2 1 0.79414700 0.00809900 0.00000000 1.0
K K3 1 0.75122500 0.77378600 0.50000000 1.0
K K4 1 0.24877500 0.77378600 0.50000000 1.0
K K5 1 0.50000000 0.20568000 0.00000000 1.0
K K6 1 0.00000000 0.29375800 0.00000000 1.0
K K7 1 0.70585300 0.50809900 0.00000000 1.0
K K8 1 0.29414700 0.50809900 0.00000000 1.0
K K9 1 0.25122500 0.27378600 0.50000000 1.0
K K10 1 0.74877500 0.27378600 0.50000000 1.0
K K11 1 0.00000000 0.70568000 0.00000000 1.0
Cl Cl12 1 0.50000000 0.49904600 0.50000000 1.0
Cl Cl13 1 0.50000000 0.99693300 0.50000000 1.0
Cl Cl14 1 0.00000000 0.99904600 0.50000000 1.0
Cl Cl15 1 0.00000000 0.49693300 0.50000000 1.0
O O16 1 0.24899150 0.75655650 0.00000000 1.0
O O17 1 0.75100850 0.75655650 0.00000000 1.0
O O18 1 0.74899150 0.25655650 0.00000000 1.0
O O19 1 0.25100850 0.25655650 0.00000000 1.0
|
[
[
5.275614,
2.1662160954468783,
2.168254769720953
],
[
5.275614,
5.915883814935683,
1.58328018471881
],
[
-9.66071526962064e-17,
1.5777145339124403,
5.917370556642762
],
[
2.6378070000000005,
0.16636823960326916,
3.8716690424585747
],
[
2.637807,
3.8715108302979373,
0.17001016548007422
],
[
-3.1864032827297214e-16,
5.203791468606654,
5.20868887280238
],
[
2.6378069999999996,
7.367116896533276,
7.374050254531412
],
[
2.6378069999999996,
3.6644593950078077,
3.6679080994619455
],
[
5.275614,
3.742861377342898,
0.04443264681427514
],
[
-2.505124902588251e-18,
0.04091179439381912,
3.742901518232557
]
] |
[
[
5.275614,
0,
3.2303818993184824e-16
],
[
-4.515365722040757e-16,
7.374151837386143,
0.006936716123993611
],
[
0,
0,
7.3741551
]
] |
[
19,
19,
19,
19,
19,
19,
17,
17,
8,
8
] |
[
1,
1,
1
] | -1.644532
| 1.0273
| 0.007476
| 38
| 38
|
[
"Cl",
"K",
"O"
] |
mp-779095
|
mp-779095
|
Mn3OF5
|
# generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85634100
_cell_length_b 5.87383068
_cell_length_c 7.72521082
_cell_angle_alpha 72.31035232
_cell_angle_beta 72.11538212
_cell_angle_gamma 70.60481131
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 232.43674175
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.36903800 0.30418500 0.16159200 1
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.32734600 0.31885500 0.67499900 1
Mn Mn4 1 0.67265400 0.68114500 0.32500100 1
Mn Mn5 1 0.63096200 0.69581500 0.83840800 1
O O6 1 0.67068400 0.01702700 0.15789100 1
O O7 1 0.32931600 0.98297300 0.84210900 1
F F8 1 0.05844600 0.61918000 0.16182800 1
F F9 1 0.69862800 0.31845600 0.49206900 1
F F10 1 0.75890000 0.77230400 0.53940000 1
F F11 1 0.10746900 0.09365300 0.19942100 1
F F12 1 0.43280800 0.43382000 0.86600000 1
F F13 1 0.56719200 0.56618000 0.13400000 1
F F14 1 0.89253100 0.90634700 0.80057900 1
F F15 1 0.24110000 0.22769600 0.46060000 1
F F16 1 0.30137200 0.68154400 0.50793100 1
F F17 1 0.94155400 0.38082000 0.83817200 1
|
# generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85634100
_cell_length_b 5.87383068
_cell_length_c 7.72521082
_cell_angle_alpha 72.31035232
_cell_angle_beta 72.11538212
_cell_angle_gamma 70.60481131
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 232.43674181
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.36903800 0.30418500 0.16159200 1.0
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.32734600 0.31885500 0.67499900 1.0
Mn Mn4 1 0.67265400 0.68114500 0.32500100 1.0
Mn Mn5 1 0.63096200 0.69581500 0.83840800 1.0
O O6 1 0.67068400 0.01702700 0.15789100 1.0
O O7 1 0.32931600 0.98297300 0.84210900 1.0
F F8 1 0.05844600 0.61918000 0.16182800 1.0
F F9 1 0.69862800 0.31845600 0.49206900 1.0
F F10 1 0.75890000 0.77230400 0.53940000 1.0
F F11 1 0.10746900 0.09365300 0.19942100 1.0
F F12 1 0.43280800 0.43382000 0.86600000 1.0
F F13 1 0.56719200 0.56618000 0.13400000 1.0
F F14 1 0.89253100 0.90634700 0.80057900 1.0
F F15 1 0.24110000 0.22769600 0.46060000 1.0
F F16 1 0.30137200 0.68154400 0.50793100 1.0
F F17 1 0.94155400 0.38082000 0.83817200 1.0
|
[
[
0,
0,
0
],
[
2.505048236099369,
1.6421633508766036,
2.4549608298126624
],
[
0,
0,
3.86260541
],
[
2.294303298194522,
1.7213603407260696,
6.3723389610161725
],
[
4.752724445515605,
3.677207474506778,
4.936188454224087
],
[
4.541979507610757,
3.7564044643562435,
8.853566585427597
],
[
3.763045296722807,
0.0919214141899697,
2.456349290781686
],
[
3.2839824469873187,
5.306646401042878,
8.852178124458574
],
[
1.2382149611270916,
3.3426852198358743,
2.4603994780317207
],
[
4.362997739766048,
1.7192063121677916,
5.62620057719675
],
[
5.367742606756234,
4.169335517975589,
6.91028151007075
],
[
0.7369766149807107,
0.5055920716000019,
1.901005539488086
],
[
3.0515013512824494,
2.3420066896043137,
8.242726904640527
],
[
3.995526392427678,
3.0565611256285337,
3.0658005105997326
],
[
6.310051128729416,
4.892975743632846,
9.407521875752174
],
[
1.6792851369538933,
1.2292322972572585,
4.39824590516951
],
[
2.6840300039440783,
3.679361503065056,
5.682326838043511
],
[
5.8088127825830345,
2.055882595396973,
8.84812793720854
]
] |
[
[
5.573344361539241,
0,
1.7984889590930875
],
[
1.473683382170886,
5.398567815232847,
1.7848276361471724
],
[
0,
0,
7.72521082
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.731711
| 0
| 0.042864
| 2
| 2
|
[
"F",
"Mn",
"O"
] |
mp-1181502
|
mp-1181502
|
CsO2
|
# generated using pymatgen
data_CsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14415627
_cell_length_b 4.14415627
_cell_length_c 4.06013600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.13508378
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsO2
_chemical_formula_sum 'Cs1 O2'
_cell_volume 66.26514136
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
O O1 1 0.10137000 0.89863000 0.50000000 1
O O2 1 0.89863000 0.10137000 0.50000000 1
|
# generated using pymatgen
data_CsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86384000
_cell_length_b 6.71112399
_cell_length_c 4.06013600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsO2
_chemical_formula_sum 'Cs2 O4'
_cell_volume 132.53028247
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.50000000 0.00000000 1.0
O O2 1 0.50000000 0.39863000 0.50000000 1.0
O O3 1 0.50000000 0.60137000 0.50000000 1.0
O O4 1 0.00000000 0.89863000 0.50000000 1.0
O O5 1 0.00000000 0.10137000 0.50000000 1.0
|
[
[
4.060136,
1.969148312006162,
1.4271264136530752
],
[
2.030068,
3.5390714952361946,
-0.7390528096180741
],
[
2.030068,
0.39922512877612926,
3.5933056369242244
]
] |
[
[
4.060136,
0,
2.486116278251469e-16
],
[
-2.4115111773447597e-16,
3.938296624012324,
-1.2899034426938494
],
[
0,
0,
4.14415627
]
] |
[
55,
8,
8
] |
[
1,
1,
1
] | -0.940997
| 0
| 0.03885
| 65
| 65
|
[
"Cs",
"O"
] |
mp-1221091
|
mp-1221091
|
Nb6InTe8
|
# generated using pymatgen
data_Nb6InTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66438200
_cell_length_b 10.82107678
_cell_length_c 10.81750895
_cell_angle_alpha 119.98844918
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6InTe8
_chemical_formula_sum 'Nb6 In1 Te8'
_cell_volume 371.51782168
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.61431900 0.51253900 1
Nb Nb1 1 0.75000000 0.48744000 0.10173800 1
Nb Nb2 1 0.75000000 0.89818200 0.38565700 1
Nb Nb3 1 0.25000000 0.38877700 0.49047200 1
Nb Nb4 1 0.25000000 0.50946300 0.89827200 1
Nb Nb5 1 0.25000000 0.10175600 0.61113200 1
In In6 1 0.75000000 0.00012100 0.00039300 1
Te Te7 1 0.75000000 0.33333300 0.66660300 1
Te Te8 1 0.25000000 0.66666100 0.33332300 1
Te Te9 1 0.75000000 0.93679300 0.66186000 1
Te Te10 1 0.75000000 0.33821900 0.27500100 1
Te Te11 1 0.75000000 0.72498900 0.06320000 1
Te Te12 1 0.25000000 0.06356600 0.33489900 1
Te Te13 1 0.25000000 0.66496800 0.72852700 1
Te Te14 1 0.25000000 0.27141300 0.93638500 1
|
# generated using pymatgen
data_Nb6InTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81929286
_cell_length_b 10.81929286
_cell_length_c 3.66438200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6InTe8
_chemical_formula_sum 'Nb6 In1 Te8'
_cell_volume 371.47460228
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82118733 0.05246867 0.00000000 1.0
Nb Nb1 1 0.23128133 0.17881267 0.00000000 1.0
Nb Nb2 1 0.94753133 0.76871867 0.00000000 1.0
Nb Nb3 1 0.84325433 0.27801067 0.50000000 1.0
Nb Nb4 1 0.43475633 0.15674567 0.50000000 1.0
Nb Nb5 1 0.72198933 0.56524367 0.50000000 1.0
In In6 1 0.33333333 0.66666667 0.00000000 1.0
Te Te7 1 0.66666667 0.33333333 0.00000000 1.0
Te Te8 1 0.00000000 0.00000000 0.50000000 1.0
Te Te9 1 0.67186633 0.72999467 0.00000000 1.0
Te Te10 1 0.05812833 0.32813367 0.00000000 1.0
Te Te11 1 0.27000533 0.94187167 0.00000000 1.0
Te Te12 1 0.99882733 0.60322167 0.50000000 1.0
Te Te13 1 0.60439433 0.00117267 0.50000000 1.0
Te Te14 1 0.39677833 0.39560567 0.50000000 1.0
|
[
[
0.9160955000000001,
4.56718188410283,
1.5378475380220331
],
[
0.9160954999999998,
8.416111101355751,
0.6896690900810099
],
[
0.9160955000000001,
5.755980930218795,
-2.2198897175208945
],
[
2.7482864999999994,
4.7739348400039106,
3.8591415310749837
],
[
2.7482865,
0.9531229753888266,
4.758108903459099
],
[
2.7482864999999994,
3.643431751273023,
7.617410228517683
],
[
0.9160954999999994,
9.365645624208659,
5.415026598036624
],
[
0.9160954999999997,
3.1231092566740926,
5.411762610031718
],
[
2.7482864999999994,
6.246218513348185,
0.0024484400634344696
],
[
0.9160955000000002,
3.168144492155333,
-1.1443097778765652
],
[
0.9160954999999995,
6.792753263938381,
3.241210765229895
],
[
0.9160954999999998,
8.777186254956868,
-2.089236669430282
],
[
2.7482864999999994,
6.231549269169586,
6.537112409577076
],
[
2.7482865,
2.5435195177112573,
2.1575889354625013
],
[
2.7482865,
0.5960297860899669,
7.540138104501963
]
] |
[
[
3.664382,
0,
2.243786843576588e-16
],
[
-5.737058631860095e-16,
9.369327770022277,
-5.406865729904848
],
[
0,
0,
10.82107678
]
] |
[
41,
41,
41,
41,
41,
41,
49,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.607031
| 0
| 0.049086
| 174
| 174
|
[
"In",
"Nb",
"Te"
] |
mp-1106293
|
mp-1106293
|
EuZrO3
|
# generated using pymatgen
data_EuZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79457100
_cell_length_b 5.90763900
_cell_length_c 8.24415900
_cell_angle_alpha 90.00038857
_cell_angle_beta 89.99936791
_cell_angle_gamma 89.99937342
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuZrO3
_chemical_formula_sum 'Eu4 Zr4 O12'
_cell_volume 282.21597693
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01255600 0.54444200 0.25000300 1
Eu Eu1 1 0.51253900 0.95555100 0.75000200 1
Eu Eu2 1 0.48746000 0.04445800 0.24999900 1
Eu Eu3 1 0.98744100 0.45555000 0.74999500 1
Zr Zr4 1 0.00000200 0.99999700 0.00000100 1
Zr Zr5 1 0.49999900 0.50000300 0.50000000 1
Zr Zr6 1 0.00000200 0.99999700 0.49999900 1
Zr Zr7 1 0.49999900 0.50000400 0.99999900 1
O O8 1 0.59325300 0.47226500 0.24999700 1
O O9 1 0.90674100 0.97226100 0.25000500 1
O O10 1 0.40674500 0.52773300 0.75000300 1
O O11 1 0.09325900 0.02773900 0.74999500 1
O O12 1 0.20911100 0.28932100 0.05003100 1
O O13 1 0.29089600 0.78931900 0.44997300 1
O O14 1 0.79089700 0.71067100 0.55003700 1
O O15 1 0.70911300 0.21067300 0.94997300 1
O O16 1 0.79089100 0.71067700 0.94996800 1
O O17 1 0.70910700 0.21068300 0.55002600 1
O O18 1 0.20910300 0.28933000 0.44996500 1
O O19 1 0.29088800 0.78932700 0.05003000 1
|
# generated using pymatgen
data_EuZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79457100
_cell_length_b 5.90763900
_cell_length_c 8.24415900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuZrO3
_chemical_formula_sum 'Eu4 Zr4 O12'
_cell_volume 282.21597695
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01254800 0.04444550 0.25000000 1.0
Eu Eu1 1 0.51254800 0.45555450 0.75000000 1.0
Eu Eu2 1 0.48745200 0.54444550 0.25000000 1.0
Eu Eu3 1 0.98745200 0.95555450 0.75000000 1.0
Zr Zr4 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr5 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr6 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.59324500 0.97226850 0.25000000 1.0
O O9 1 0.90675500 0.47226850 0.25000000 1.0
O O10 1 0.40675500 0.02773150 0.75000000 1.0
O O11 1 0.09324500 0.52773150 0.75000000 1.0
O O12 1 0.20910300 0.78932450 0.05002850 1.0
O O13 1 0.29089700 0.28932450 0.44997150 1.0
O O14 1 0.79089700 0.21067550 0.55002850 1.0
O O15 1 0.70910300 0.71067550 0.94997150 1.0
O O16 1 0.79089700 0.21067550 0.94997150 1.0
O O17 1 0.70910300 0.71067550 0.55002850 1.0
O O18 1 0.20910300 0.78932450 0.44997150 1.0
O O19 1 0.29089700 0.28932450 0.05002850 1.0
|
[
[
0.07279180752644529,
3.2163667921717036,
2.0610434722924054
],
[
2.9700053596266205,
5.645050353621624,
6.1831302191409785
],
[
2.824624451728189,
0.2626418146402548,
2.061060886021157
],
[
5.721826413588069,
2.6912249462271824,
6.1831229009459765
],
[
0.00007619464515775216,
5.9076212765938845,
-0.00003182017198060591
],
[
2.897312008294997,
2.9538372226724396,
4.122091430529702
],
[
0.00007619464515775216,
5.9076212765938845,
4.122031191510019
],
[
2.8973120083596027,
2.9538431303114394,
8.244162686330638
],
[
3.437677140263291,
2.789971132104007,
2.061034020719821
],
[
5.2542379163908155,
5.743767001303451,
2.0610999818985447
],
[
2.356946875809857,
3.1176560521288765,
6.183148840660099
],
[
0.5403976889535437,
0.16387199820743237,
6.183082879529098
],
[
1.2117272280921185,
1.709204022977488,
0.41246529503611223
],
[
1.685668520017556,
4.66301170745493,
3.709635929793184
],
[
4.582954733303391,
4.198387715421399,
4.534614570035456
],
[
4.109019235948954,
1.244580030943956,
7.83176534794431
],
[
4.582919966265028,
4.198423161255396,
7.8317093224405125
],
[
4.108984469169013,
1.2446391073339513,
4.5345386875871085
],
[
1.2116808721055727,
1.7092571917284836,
3.709584779670123
],
[
1.6856221639664044,
4.663058968566927,
0.41244224602425905
]
] |
[
[
5.794570999647383,
0,
0.00006392600666992307
],
[
0.00006460569697554832,
5.9076389995108824,
-0.00004006457902635632
],
[
0,
0,
8.244159
]
] |
[
63,
63,
63,
63,
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.639405
| 0.3448
| 0
| 62
| 62
|
[
"Eu",
"O",
"Zr"
] |
mp-28572
|
mp-28572
|
LaBr2
|
# generated using pymatgen
data_LaBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14871338
_cell_length_b 4.14871338
_cell_length_c 15.29343100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999010
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaBr2
_chemical_formula_sum 'La2 Br4'
_cell_volume 227.96200433
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1
La La1 1 0.00000000 0.00000000 0.25000000 1
Br Br2 1 0.33333300 0.66666700 0.12492000 1
Br Br3 1 0.66666700 0.33333300 0.62492000 1
Br Br4 1 0.33333300 0.66666700 0.37508000 1
Br Br5 1 0.66666700 0.33333300 0.87508000 1
|
# generated using pymatgen
data_LaBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14871338
_cell_length_b 4.14871338
_cell_length_c 15.29343100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaBr2
_chemical_formula_sum 'La2 Br4'
_cell_volume 227.96198169
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
La La1 1 0.00000000 0.00000000 0.25000000 1.0
Br Br2 1 0.33333333 0.66666667 0.12492000 1.0
Br Br3 1 0.66666667 0.33333333 0.62492000 1.0
Br Br4 1 0.33333333 0.66666667 0.37508000 1.0
Br Br5 1 0.66666667 0.33333333 0.87508000 1.0
|
[
[
0,
0,
3.8233577499999982
],
[
0,
0,
11.47007325
],
[
2.074357000403508,
1.1976303336296121,
13.38297559948
],
[
9.649450498048034e-16,
2.3952606672592247,
5.73626009948
],
[
2.074357000403508,
1.1976303336296121,
9.55717090052
],
[
9.649450498048034e-16,
2.3952606672592247,
1.9104554005199994
]
] |
[
[
4.148714000807014,
0,
1.1752350273394456e-15
],
[
-2.0743570004035052,
3.5928910008888373,
2.540354280698398e-16
],
[
0,
0,
15.293431
]
] |
[
57,
57,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.17267
| 0.5893
| 0.002927
| 194
| 194
|
[
"Br",
"La"
] |
mp-1943
|
mp-1943
|
GaSe
|
# generated using pymatgen
data_GaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81760086
_cell_length_b 3.81760086
_cell_length_c 17.75045500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998029
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaSe
_chemical_formula_sum 'Ga4 Se4'
_cell_volume 224.03777353
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.33333300 0.66666700 0.18041300 1
Ga Ga1 1 0.66666700 0.33333300 0.68041300 1
Ga Ga2 1 0.66666700 0.33333300 0.81958700 1
Ga Ga3 1 0.33333300 0.66666700 0.31958700 1
Se Se4 1 0.33333300 0.66666700 0.61429800 1
Se Se5 1 0.66666700 0.33333300 0.11429800 1
Se Se6 1 0.66666700 0.33333300 0.38570200 1
Se Se7 1 0.33333300 0.66666700 0.88570200 1
|
# generated using pymatgen
data_GaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81760086
_cell_length_b 3.81760086
_cell_length_c 17.75045500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaSe
_chemical_formula_sum 'Ga4 Se4'
_cell_volume 224.03772874
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.33333333 0.66666667 0.18041300 1.0
Ga Ga1 1 0.66666667 0.33333333 0.68041300 1.0
Ga Ga2 1 0.66666667 0.33333333 0.81958700 1.0
Ga Ga3 1 0.33333333 0.66666667 0.31958700 1.0
Se Se4 1 0.33333333 0.66666667 0.61429800 1.0
Se Se5 1 0.66666667 0.33333333 0.11429800 1.0
Se Se6 1 0.66666667 0.33333333 0.38570200 1.0
Se Se7 1 0.33333333 0.66666667 0.88570200 1.0
|
[
[
1.9088009986632026,
1.102046332650468,
14.548042162085
],
[
1.2650028433156397e-15,
2.204092665300936,
5.672814662084999
],
[
1.2650028433156397e-15,
2.204092665300936,
3.202412837915001
],
[
1.9088009986632026,
1.102046332650468,
12.077640337914998
],
[
1.9088009986632026,
1.102046332650468,
6.84638599441
],
[
1.2650028433156397e-15,
2.204092665300936,
15.721613494409999
],
[
1.2650028433156397e-15,
2.204092665300936,
10.90406900559
],
[
1.9088009986632026,
1.102046332650468,
2.028841505590001
]
] |
[
[
3.817601997326405,
0,
1.0814386305795681e-15
],
[
-1.9088009986632013,
3.306138997951403,
2.3376063368105914e-16
],
[
0,
0,
17.750455
]
] |
[
31,
31,
31,
31,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.827015
| 1.2477
| 0.000161
| 194
| 194
|
[
"Ga",
"Se"
] |
mp-30152
|
mp-30152
|
CeSbTe
|
# generated using pymatgen
data_CeSbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37962400
_cell_length_b 4.37962400
_cell_length_c 9.29316100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSbTe
_chemical_formula_sum 'Ce2 Sb2 Te2'
_cell_volume 178.25310976
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.72726100 1
Ce Ce1 1 0.00000000 0.50000000 0.27273900 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1
Te Te4 1 0.50000000 0.00000000 0.36828000 1
Te Te5 1 0.00000000 0.50000000 0.63172000 1
|
# generated using pymatgen
data_CeSbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37962400
_cell_length_b 4.37962400
_cell_length_c 9.29316100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSbTe
_chemical_formula_sum 'Ce2 Sb2 Te2'
_cell_volume 178.25310976
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.72726100 1.0
Ce Ce1 1 0.00000000 0.50000000 0.27273900 1.0
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.50000000 0.00000000 0.36828000 1.0
Te Te5 1 0.00000000 0.50000000 0.63172000 1.0
|
[
[
2.189812,
0,
6.758553562021
],
[
-1.3408731282672318e-16,
2.189812,
2.534607437979
],
[
0,
0,
0
],
[
2.189812,
2.189812,
2.6817462565344636e-16
],
[
2.189812,
0,
3.42248533308
],
[
-1.3408731282672318e-16,
2.189812,
5.8706756669199995
]
] |
[
[
4.379624,
0,
2.6817462565344636e-16
],
[
-2.6817462565344636e-16,
4.379624,
2.6817462565344636e-16
],
[
0,
0,
9.293161
]
] |
[
58,
58,
51,
51,
52,
52
] |
[
1,
1,
1
] | -1.339293
| 0
| 0
| 129
| 129
|
[
"Ce",
"Sb",
"Te"
] |
mp-1102997
|
mp-1102997
|
VBiO4
|
# generated using pymatgen
data_VBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46780191
_cell_length_b 6.46780191
_cell_length_c 6.14887432
_cell_angle_alpha 77.66423453
_cell_angle_beta 77.66423453
_cell_angle_gamma 121.66943530
_symmetry_Int_Tables_number 1
_chemical_formula_structural VBiO4
_chemical_formula_sum 'V2 Bi2 O8'
_cell_volume 196.76200541
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39867800 0.60132200 0.75000000 1
V V1 1 0.60132200 0.39867800 0.25000000 1
Bi Bi2 1 0.10561700 0.89438300 0.75000000 1
Bi Bi3 1 0.89438300 0.10561700 0.25000000 1
O O4 1 0.79567600 0.75308100 0.14758700 1
O O5 1 0.24691900 0.20432400 0.35241300 1
O O6 1 0.20432400 0.24691900 0.85241300 1
O O7 1 0.75308100 0.79567600 0.64758700 1
O O8 1 0.74009100 0.35677300 0.01189400 1
O O9 1 0.64322700 0.25990900 0.48810600 1
O O10 1 0.25990900 0.64322700 0.98810600 1
O O11 1 0.35677300 0.74009100 0.51189400 1
|
# generated using pymatgen
data_VBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30391601
_cell_length_b 11.29559601
_cell_length_c 6.14887432
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.00111875
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VBiO4
_chemical_formula_sum 'V4 Bi4 O16'
_cell_volume 393.52401123
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60132200 0.25000000 1.0
V V1 1 0.50000000 0.89867800 0.75000000 1.0
V V2 1 0.50000000 0.10132200 0.25000000 1.0
V V3 1 0.00000000 0.39867800 0.75000000 1.0
Bi Bi4 1 0.00000000 0.89438300 0.25000000 1.0
Bi Bi5 1 0.50000000 0.60561700 0.75000000 1.0
Bi Bi6 1 0.50000000 0.39438300 0.25000000 1.0
Bi Bi7 1 0.00000000 0.10561700 0.75000000 1.0
O O8 1 0.77437850 0.97870250 0.85241300 1.0
O O9 1 0.22562150 0.97870250 0.64758700 1.0
O O10 1 0.72562150 0.52129750 0.14758700 1.0
O O11 1 0.27437850 0.52129750 0.35241300 1.0
O O12 1 0.54843200 0.80834100 0.98810600 1.0
O O13 1 0.45156800 0.80834100 0.51189400 1.0
O O14 1 0.95156800 0.69165900 0.01189400 1.0
O O15 1 0.04843200 0.69165900 0.48810600 1.0
O O16 1 0.27437850 0.47870250 0.85241300 1.0
O O17 1 0.72562150 0.47870250 0.64758700 1.0
O O18 1 0.22562150 0.02129750 0.14758700 1.0
O O19 1 0.77437850 0.02129750 0.35241300 1.0
O O20 1 0.04843200 0.30834100 0.98810600 1.0
O O21 1 0.95156800 0.30834100 0.51189400 1.0
O O22 1 0.45156800 0.19165900 0.01189400 1.0
O O23 1 0.54843200 0.19165900 0.48810600 1.0
|
[
[
2.3616939430138997,
2.0190894547372453,
2.863848245946019
],
[
5.802261795739806,
3.0453722279672064,
7.989692037642366
],
[
1.7295484309349671,
0.5348932495421964,
5.754459064921357
],
[
6.43440730781874,
4.529568433162256,
5.099081218667029
],
[
5.652984719942199,
1.2505118142317004,
8.07063339342697
],
[
5.606306114320584,
4.029670613847547,
9.487395984256185
],
[
2.510971018811506,
3.813949868472751,
2.782906890161416
],
[
2.557649624433123,
1.0347910688569046,
1.366144299332201
],
[
7.322934423983548,
3.2575984947809364,
7.26265161555304
],
[
4.671310960055801,
3.748162511214421,
6.934652213272593
],
[
0.8410213147701577,
1.8068631879235153,
3.590888668035346
],
[
3.4926447786979056,
1.3162991714900312,
3.918888070315792
]
] |
[
[
6.006911600915737,
0,
1.3136469928939818
],
[
2.1570441378379686,
5.064461682704452,
3.072091380694403
],
[
0,
0,
6.46780191
]
] |
[
23,
23,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.077285
| 3.3297
| 0.073761
| 15
| 15
|
[
"Bi",
"O",
"V"
] |
mp-754916
|
mp-754916
|
Li4VCr(TeO6)2
|
# generated using pymatgen
data_Li4VCr(TeO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11170800
_cell_length_b 5.35738868
_cell_length_c 7.42393986
_cell_angle_alpha 86.41378559
_cell_angle_beta 89.97121296
_cell_angle_gamma 89.82259568
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4VCr(TeO6)2
_chemical_formula_sum 'Li4 V1 Cr1 Te2 O12'
_cell_volume 202.90851362
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99797800 0.42793300 0.72201200 1
Li Li1 1 0.49964100 0.92989400 0.20489700 1
Li Li2 1 0.00252500 0.43078600 0.20980400 1
Li Li3 1 0.50081800 0.96090100 0.73488600 1
V V4 1 0.49700100 0.49076200 0.49111300 1
Cr Cr5 1 0.00056300 0.99661900 0.99978300 1
Te Te6 1 0.00027800 0.98855100 0.49989000 1
Te Te7 1 0.49576500 0.49895800 0.99171400 1
O O8 1 0.69443000 0.20583400 0.56740200 1
O O9 1 0.87355400 0.01902000 0.25913300 1
O O10 1 0.66992600 0.81608200 0.95260100 1
O O11 1 0.80284300 0.69408700 0.57235800 1
O O12 1 0.20271700 0.68850500 0.07290700 1
O O13 1 0.61962300 0.50969700 0.26299400 1
O O14 1 0.37556400 0.51072800 0.74330700 1
O O15 1 0.81605400 0.32878200 0.94886400 1
O O16 1 0.19358200 0.32022900 0.44453900 1
O O17 1 0.31390800 0.20073000 0.06968600 1
O O18 1 0.12311500 0.02407900 0.74019700 1
O O19 1 0.32011600 0.81542100 0.44071200 1
|
# generated using pymatgen
data_Li4VCr(TeO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11170800
_cell_length_b 5.35738868
_cell_length_c 7.42393986
_cell_angle_alpha 86.41378559
_cell_angle_beta 89.97121296
_cell_angle_gamma 89.82259568
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4VCr(TeO6)2
_chemical_formula_sum 'Li4 V1 Cr1 Te2 O12'
_cell_volume 202.90851359
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99797800 0.42793300 0.72201200 1.0
Li Li1 1 0.49964100 0.92989400 0.20489700 1.0
Li Li2 1 0.00252500 0.43078600 0.20980400 1.0
Li Li3 1 0.50081800 0.96090100 0.73488600 1.0
V V4 1 0.49700100 0.49076200 0.49111300 1.0
Cr Cr5 1 0.00056300 0.99661900 0.99978300 1.0
Te Te6 1 0.00027800 0.98855100 0.49989000 1.0
Te Te7 1 0.49576500 0.49895800 0.99171400 1.0
O O8 1 0.69443000 0.20583400 0.56740200 1.0
O O9 1 0.87355400 0.01902000 0.25913300 1.0
O O10 1 0.66992600 0.81608200 0.95260100 1.0
O O11 1 0.80284300 0.69408700 0.57235800 1.0
O O12 1 0.20271700 0.68850500 0.07290700 1.0
O O13 1 0.61962300 0.50969700 0.26299400 1.0
O O14 1 0.37556400 0.51072800 0.74330700 1.0
O O15 1 0.81605400 0.32878200 0.94886400 1.0
O O16 1 0.19358200 0.32022900 0.44453900 1.0
O O17 1 0.31390800 0.20073000 0.06968600 1.0
O O18 1 0.12311500 0.02407900 0.74019700 1.0
O O19 1 0.32011600 0.81542100 0.44071200 1.0
|
[
[
5.108397986045927,
2.288103261707051,
5.506139975599321
],
[
2.569287094184896,
4.972024813327826,
1.8340399678707653
],
[
0.019980409791631137,
2.303357889430667,
1.701938056905161
],
[
2.575812697352269,
5.137815294164197,
5.779040107982348
],
[
2.548581799776897,
2.6240419246047297,
3.8117274640900205
],
[
0.019242011079149933,
5.328794892142508,
7.756304058666132
],
[
0.01765270087088911,
5.285656323451958,
4.0424241170674655
],
[
2.542398304811717,
2.6678648929968634,
7.530902542436602
],
[
3.5531026574766367,
1.10056818887585,
4.283118168484463
],
[
4.465664708077908,
0.10169751815744078,
1.9324050590847628
],
[
3.437865429643716,
4.363486541165121,
7.347247665825877
],
[
4.115295122797718,
3.711194809954974,
4.483806520979562
],
[
1.0475349803820164,
3.6813485667186527,
0.7725004835149129
],
[
3.1757004848205135,
2.7252849585853363,
2.1248458995566284
],
[
1.9281592281552071,
2.730797584306699,
5.690379411582929
],
[
4.176827714036195,
1.7579554897392062,
7.156582182337991
],
[
0.9947925763353501,
1.7122236878043695,
3.408038869336223
],
[
1.6079017455929057,
1.073277750775136,
0.5854168497006309
],
[
0.6297232193700406,
0.12874734698806609,
5.5035632401876375
],
[
1.6497282264776696,
4.359952258331153,
3.5458946033252166
]
] |
[
[
5.111707354814215,
0,
0.002568268338851905
],
[
0.016419634623050062,
5.346872668635163,
0.3351067435807231
],
[
0,
0,
7.42393986
]
] |
[
3,
3,
3,
3,
23,
24,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.017525
| 0.7673
| 0.067962
| 1
| 1
|
[
"Cr",
"Li",
"O",
"Te",
"V"
] |
mp-1187300
|
mp-1187300
|
Tb3Pm
|
# generated using pymatgen
data_Tb3Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21772210
_cell_length_b 6.21772210
_cell_length_c 6.21772210
_cell_angle_alpha 131.85184844
_cell_angle_beta 131.85184844
_cell_angle_gamma 70.46311704
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Pm
_chemical_formula_sum 'Tb3 Pm1'
_cell_volume 130.68585846
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.75000000 0.25000000 0.50000000 1
Tb Tb1 1 0.25000000 0.75000000 0.50000000 1
Tb Tb2 1 0.50000000 0.50000000 0.00000000 1
Pm Pm3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tb3Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07263400
_cell_length_b 5.07263400
_cell_length_c 10.15761000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Pm
_chemical_formula_sum 'Tb6 Pm2'
_cell_volume 261.37171732
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.00000000 0.75000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.75000000 1.0
Tb Tb2 1 0.50000000 0.50000000 0.00000000 1.0
Tb Tb3 1 0.00000000 0.50000000 0.25000000 1.0
Tb Tb4 1 0.50000000 0.00000000 0.25000000 1.0
Tb Tb5 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm6 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.242437419266597,
1.134551018573245,
1.0396454026098931
],
[
0.4644914499043391,
3.4036530557197358,
1.0396454024017725
],
[
1.853464434585468,
2.26910203714649,
-2.0692156474941665
],
[
0,
0,
0
]
] |
[
[
4.631410403947726,
0,
-2.0692156472860463
],
[
-0.9244815347767896,
4.53820407429298,
-2.0692156477022867
],
[
0,
0,
6.217722099999999
]
] |
[
65,
65,
65,
61
] |
[
1,
1,
1
] | 0.018666
| 0
| 0.018666
| 139
| 139
|
[
"Pm",
"Tb"
] |
mp-30312
|
mp-30312
|
Ca2SiIr2
|
# generated using pymatgen
data_Ca2SiIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69177646
_cell_length_b 5.69177646
_cell_length_c 7.33574815
_cell_angle_alpha 81.09753681
_cell_angle_beta 81.09753681
_cell_angle_gamma 61.95188949
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2SiIr2
_chemical_formula_sum 'Ca4 Si2 Ir4'
_cell_volume 206.29506961
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98340100 0.72406400 0.14022200 1
Ca Ca1 1 0.27593600 0.01659900 0.35977800 1
Ca Ca2 1 0.01659900 0.27593600 0.85977800 1
Ca Ca3 1 0.72406400 0.98340100 0.64022200 1
Si Si4 1 0.43451800 0.56548200 0.75000000 1
Si Si5 1 0.56548200 0.43451800 0.25000000 1
Ir Ir6 1 0.49016900 0.77452700 0.99010800 1
Ir Ir7 1 0.22547300 0.50983100 0.50989200 1
Ir Ir8 1 0.50983100 0.22547300 0.00989200 1
Ir Ir9 1 0.77452700 0.49016900 0.49010800 1
|
# generated using pymatgen
data_Ca2SiIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76007000
_cell_length_b 5.85886600
_cell_length_c 7.33574815
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.39855486
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2SiIr2
_chemical_formula_sum 'Ca8 Si4 Ir8'
_cell_volume 412.59013857
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14626750 0.87033150 0.14022200 1.0
Ca Ca1 1 0.85373250 0.87033150 0.35977800 1.0
Ca Ca2 1 0.85373250 0.12966850 0.85977800 1.0
Ca Ca3 1 0.14626750 0.12966850 0.64022200 1.0
Ca Ca4 1 0.64626750 0.37033150 0.14022200 1.0
Ca Ca5 1 0.35373250 0.37033150 0.35977800 1.0
Ca Ca6 1 0.35373250 0.62966850 0.85977800 1.0
Ca Ca7 1 0.64626750 0.62966850 0.64022200 1.0
Si Si8 1 0.50000000 0.06548200 0.75000000 1.0
Si Si9 1 0.50000000 0.93451800 0.25000000 1.0
Si Si10 1 0.00000000 0.56548200 0.75000000 1.0
Si Si11 1 0.00000000 0.43451800 0.25000000 1.0
Ir Ir12 1 0.36765200 0.14217900 0.99010800 1.0
Ir Ir13 1 0.63234800 0.14217900 0.50989200 1.0
Ir Ir14 1 0.63234800 0.85782100 0.00989200 1.0
Ir Ir15 1 0.36765200 0.85782100 0.49010800 1.0
Ir Ir16 1 0.86765200 0.64217900 0.99010800 1.0
Ir Ir17 1 0.13234800 0.64217900 0.50989200 1.0
Ir Ir18 1 0.13234800 0.35782100 0.00989200 1.0
Ir Ir19 1 0.86765200 0.35782100 0.49010800 1.0
|
[
[
1.5943219396571102,
0.08301224259626766,
6.564785165985316
],
[
7.3914444921943145,
3.621072138274826,
6.200474422575393
],
[
6.599896223131443,
4.918026530598956,
2.5326003475753933
],
[
0.8027736705942395,
1.3799666349203974,
2.8969110909853155
],
[
3.8972449518841223,
2.827997407543981,
2.7147557192803538
],
[
4.296973210904431,
2.1730413656512417,
6.382629794280355
],
[
2.578662019255684,
2.549684598776894,
0.7202347206876222
],
[
4.747638790073164,
3.873439557886577,
4.709276717873086
],
[
5.61555614353287,
2.4513541744183294,
8.377150792873087
],
[
3.4465793727153904,
1.1275992153086467,
4.3881087956876215
]
] |
[
[
5.623208845529112,
0,
0.8808186817803548
],
[
2.5710093172594424,
5.001038773195223,
0.8808186817803548
],
[
0,
0,
7.33574815
]
] |
[
20,
20,
20,
20,
14,
14,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.739429
| 0
| 0
| 15
| 15
|
[
"Ca",
"Si",
"Ir"
] |
mp-1080427
|
mp-1080427
|
TmSnIr
|
# generated using pymatgen
data_TmSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54227496
_cell_length_b 7.54227496
_cell_length_c 3.81337800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000846
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSnIr
_chemical_formula_sum 'Tm3 Sn3 Ir3'
_cell_volume 187.86469587
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.40210300 0.50000000 1
Tm Tm1 1 0.59789700 0.59789700 0.50000000 1
Tm Tm2 1 0.40210300 0.00000000 0.50000000 1
Sn Sn3 1 0.00000000 0.73575000 0.00000000 1
Sn Sn4 1 0.26425000 0.26425000 0.00000000 1
Sn Sn5 1 0.73575000 0.00000000 0.00000000 1
Ir Ir6 1 0.33333300 0.66666700 0.00000000 1
Ir Ir7 1 0.66666700 0.33333300 0.00000000 1
Ir Ir8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_TmSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54227496
_cell_length_b 7.54227496
_cell_length_c 3.81337800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSnIr
_chemical_formula_sum 'Tm3 Sn3 Ir3'
_cell_volume 187.86471166
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.40210300 0.50000000 1.0
Tm Tm1 1 0.59789700 0.59789700 0.50000000 1.0
Tm Tm2 1 0.40210300 0.00000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.73575000 0.00000000 1.0
Sn Sn4 1 0.26425000 0.26425000 0.00000000 1.0
Sn Sn5 1 0.73575000 0.00000000 0.00000000 1.0
Ir Ir6 1 0.33333333 0.66666667 0.00000000 1.0
Ir Ir7 1 0.66666667 0.33333333 0.00000000 1.0
Ir Ir8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.9066890000000025,
6.531801160860433,
-0.7383651273069256
],
[
1.9066890000000012,
2.626456842185463,
-1.5163853063113188
],
[
1.9066890000000016,
3.90534431867497,
2.254752362522634
],
[
3.813378,
1.4638307650571502e-16,
5.549228801820001
],
[
1.8399230949086514e-15,
4.805772704103064,
-2.774613691314298
],
[
3.8133780000000006,
1.7260284567573694,
0.9965233339464934
],
[
1.6671632981389979e-15,
4.35453410724029,
6.429681293881801e-7
],
[
8.335816490694989e-16,
2.177267053620145,
3.7711378014840653
],
[
1.906689,
0,
1.167510290409734e-16
]
] |
[
[
3.813378,
0,
2.335020580819468e-16
],
[
2.5007449472084966e-15,
6.531801160860433,
-3.771136515547806
],
[
0,
0,
7.54227496
]
] |
[
69,
69,
69,
50,
50,
50,
77,
77,
77
] |
[
1,
1,
1
] | -0.857595
| 0
| 0
| 189
| 189
|
[
"Ir",
"Sn",
"Tm"
] |
mp-1218832
|
mp-1218832
|
Sr2EuFeO5
|
# generated using pymatgen
data_Sr2EuFeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83904477
_cell_length_b 6.83904477
_cell_length_c 7.50638614
_cell_angle_alpha 63.00849854
_cell_angle_beta 63.00849854
_cell_angle_gamma 90.21256029
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2EuFeO5
_chemical_formula_sum 'Sr4 Eu2 Fe2 O10'
_cell_volume 268.87445405
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.50000000 1
Sr Sr1 1 0.75000000 0.75000000 0.50000000 1
Sr Sr2 1 0.32688500 0.82688500 0.00000000 1
Sr Sr3 1 0.67311500 0.17311500 0.00000000 1
Eu Eu4 1 0.18009600 0.31990400 0.00000000 1
Eu Eu5 1 0.81990400 0.68009600 0.00000000 1
Fe Fe6 1 0.25182600 0.75182600 0.49634700 1
Fe Fe7 1 0.74817400 0.24817400 0.50365300 1
O O8 1 0.00079100 0.50079100 0.28600800 1
O O9 1 0.71320100 0.21320100 0.28600800 1
O O10 1 0.20646400 0.00790200 0.28563300 1
O O11 1 0.50790200 0.70646400 0.28563300 1
O O12 1 0.99920900 0.49920900 0.71399200 1
O O13 1 0.28679900 0.78679900 0.71399200 1
O O14 1 0.79353600 0.99209800 0.71436700 1
O O15 1 0.49209800 0.29353600 0.71436700 1
O O16 1 0.50000000 0.50000000 0.00000000 1
O O17 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sr2EuFeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.65391251
_cell_length_b 9.68979394
_cell_length_c 11.49718800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2EuFeO5
_chemical_formula_sum 'Sr16 Eu8 Fe8 O40'
_cell_volume 1075.49781790
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.32688500 0.50000000 0.00000000 1.0
Sr Sr3 1 0.17311500 0.00000000 0.00000000 1.0
Sr Sr4 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr5 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr6 1 0.32688500 0.00000000 0.50000000 1.0
Sr Sr7 1 0.17311500 0.50000000 0.50000000 1.0
Sr Sr8 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr9 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr10 1 0.82688500 0.50000000 0.50000000 1.0
Sr Sr11 1 0.67311500 0.00000000 0.50000000 1.0
Sr Sr12 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr13 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr14 1 0.82688500 0.00000000 0.00000000 1.0
Sr Sr15 1 0.67311500 0.50000000 0.00000000 1.0
Eu Eu16 1 0.00000000 0.31990400 0.00000000 1.0
Eu Eu17 1 0.50000000 0.18009600 0.00000000 1.0
Eu Eu18 1 0.00000000 0.81990400 0.50000000 1.0
Eu Eu19 1 0.50000000 0.68009600 0.50000000 1.0
Eu Eu20 1 0.50000000 0.31990400 0.50000000 1.0
Eu Eu21 1 0.00000000 0.18009600 0.50000000 1.0
Eu Eu22 1 0.50000000 0.81990400 0.00000000 1.0
Eu Eu23 1 0.00000000 0.68009600 0.00000000 1.0
Fe Fe24 1 0.50000000 0.50000000 0.24817350 1.0
Fe Fe25 1 0.50000000 0.00000000 0.25182650 1.0
Fe Fe26 1 0.50000000 0.00000000 0.74817350 1.0
Fe Fe27 1 0.50000000 0.50000000 0.75182650 1.0
Fe Fe28 1 0.00000000 0.50000000 0.74817350 1.0
Fe Fe29 1 0.00000000 0.00000000 0.75182650 1.0
Fe Fe30 1 0.00000000 0.00000000 0.24817350 1.0
Fe Fe31 1 0.00000000 0.50000000 0.25182650 1.0
O O32 1 0.14379500 0.50000000 0.14300400 1.0
O O33 1 0.35620500 0.00000000 0.14300400 1.0
O O34 1 0.00000000 0.15071900 0.14281650 1.0
O O35 1 0.50000000 0.34928100 0.14281650 1.0
O O36 1 0.85620500 0.00000000 0.35699600 1.0
O O37 1 0.64379500 0.50000000 0.35699600 1.0
O O38 1 0.00000000 0.34928100 0.35718350 1.0
O O39 1 0.50000000 0.15071900 0.35718350 1.0
O O40 1 0.25000000 0.25000000 0.00000000 1.0
O O41 1 0.75000000 0.25000000 0.00000000 1.0
O O42 1 0.14379500 0.00000000 0.64300400 1.0
O O43 1 0.35620500 0.50000000 0.64300400 1.0
O O44 1 0.00000000 0.65071900 0.64281650 1.0
O O45 1 0.50000000 0.84928100 0.64281650 1.0
O O46 1 0.85620500 0.50000000 0.85699600 1.0
O O47 1 0.64379500 0.00000000 0.85699600 1.0
O O48 1 0.00000000 0.84928100 0.85718350 1.0
O O49 1 0.50000000 0.65071900 0.85718350 1.0
O O50 1 0.25000000 0.75000000 0.50000000 1.0
O O51 1 0.75000000 0.75000000 0.50000000 1.0
O O52 1 0.64379500 0.50000000 0.64300400 1.0
O O53 1 0.85620500 0.00000000 0.64300400 1.0
O O54 1 0.50000000 0.15071900 0.64281650 1.0
O O55 1 0.00000000 0.34928100 0.64281650 1.0
O O56 1 0.35620500 0.00000000 0.85699600 1.0
O O57 1 0.14379500 0.50000000 0.85699600 1.0
O O58 1 0.50000000 0.34928100 0.85718350 1.0
O O59 1 0.00000000 0.15071900 0.85718350 1.0
O O60 1 0.75000000 0.25000000 0.50000000 1.0
O O61 1 0.25000000 0.25000000 0.50000000 1.0
O O62 1 0.64379500 0.00000000 0.14300400 1.0
O O63 1 0.85620500 0.50000000 0.14300400 1.0
O O64 1 0.50000000 0.65071900 0.14281650 1.0
O O65 1 0.00000000 0.84928100 0.14281650 1.0
O O66 1 0.35620500 0.50000000 0.35699600 1.0
O O67 1 0.14379500 0.00000000 0.35699600 1.0
O O68 1 0.50000000 0.84928100 0.35718350 1.0
O O69 1 0.00000000 0.65071900 0.35718350 1.0
O O70 1 0.75000000 0.75000000 0.00000000 1.0
O O71 1 0.25000000 0.75000000 0.00000000 1.0
|
[
[
3.3634906459856024,
4.408295752591157,
-0.90274347338273
],
[
1.1211635486618674,
1.4694319175303858,
2.2012145254676403
],
[
0.6612464303337798,
4.860204844508451,
-3.5812536203335923
],
[
3.8234077643136897,
1.0175228256130908,
4.879724672418503
],
[
0.5826557625221703,
1.880308592582562,
-1.5519789994251856
],
[
3.901998432125298,
3.9974190775389813,
2.8504500515100952
],
[
4.160016938855539,
1.4586933090770737,
0.6331565566773867
],
[
0.3246372557919298,
4.419034361044471,
0.6653144954075227
],
[
0.4814745822871413,
4.62459025312396,
-1.1855163523146663
],
[
5.285826589263061,
2.9342145524737053,
-2.5041397893862807
],
[
2.526458403638363,
1.725318791649127,
-0.2944968783613898
],
[
3.2391565379346527,
5.831275988344573,
-3.3984548772117606
],
[
4.003179612360328,
1.253137416997583,
2.483987404399576
],
[
-0.8011723946155923,
2.9435131176478375,
3.802610841471189
],
[
1.9581957910091063,
4.152408878472417,
1.5929679304462983
],
[
1.2454976567128162,
0.04645168177697052,
4.696925929296671
],
[
2.242327097323735,
2.9388638350607716,
-3.1039579988503716
],
[
0,
0,
0
]
] |
[
[
6.094093706814586,
0,
-3.1039579988503716
],
[
-1.6094395121671168,
5.877727670121543,
-3.1039579988503716
],
[
0,
0,
7.506387049785652
]
] |
[
38,
38,
38,
38,
63,
63,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.69937
| 0
| 0.060489
| 69
| 69
|
[
"Eu",
"Fe",
"O",
"Sr"
] |
mvc-9645
|
mvc-9645
|
BiO2
|
# generated using pymatgen
data_BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58486911
_cell_length_b 5.58486911
_cell_length_c 5.58486942
_cell_angle_alpha 88.87054301
_cell_angle_beta 88.87054301
_cell_angle_gamma 88.87054752
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiO2
_chemical_formula_sum 'Bi4 O8'
_cell_volume 174.09611995
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.85511100 0.85511100 0.85511100 1
Bi Bi1 1 0.86848700 0.36614400 0.36614400 1
Bi Bi2 1 0.36614400 0.36614400 0.86848700 1
Bi Bi3 1 0.36614400 0.86848700 0.36614400 1
O O4 1 0.58304800 0.13894200 0.58304800 1
O O5 1 0.58304800 0.58304800 0.13894200 1
O O6 1 0.13894300 0.58304800 0.58304800 1
O O7 1 0.64230500 0.64230500 0.64230500 1
O O8 1 0.16028400 0.16028400 0.16028400 1
O O9 1 0.65203000 0.08095200 0.08095200 1
O O10 1 0.08095200 0.08095200 0.65203000 1
O O11 1 0.08095200 0.65203000 0.08095200 1
|
# generated using pymatgen
data_BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81996795
_cell_length_b 7.81996795
_cell_length_c 9.86210838
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiO2
_chemical_formula_sum 'Bi12 O24'
_cell_volume 522.28836222
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.33333333 0.66666667 0.52177767 1.0
Bi Bi1 1 0.66822867 0.83411433 0.20025833 1.0
Bi Bi2 1 0.16588567 0.33177133 0.20025833 1.0
Bi Bi3 1 0.16588567 0.83411433 0.20025833 1.0
Bi Bi4 1 0.00000000 0.00000000 0.85511100 1.0
Bi Bi5 1 0.33489533 0.16744767 0.53359167 1.0
Bi Bi6 1 0.83255233 0.66510467 0.53359167 1.0
Bi Bi7 1 0.83255233 0.16744767 0.53359167 1.0
Bi Bi8 1 0.66666667 0.33333333 0.18844433 1.0
Bi Bi9 1 0.00156200 0.50078100 0.86692500 1.0
Bi Bi10 1 0.49921900 0.99843800 0.86692500 1.0
Bi Bi11 1 0.49921900 0.50078100 0.86692500 1.0
O O12 1 0.48136867 0.51863133 0.10167933 1.0
O O13 1 0.48136867 0.96273733 0.10167933 1.0
O O14 1 0.03726267 0.51863133 0.10167933 1.0
O O15 1 0.33333333 0.66666667 0.30897167 1.0
O O16 1 0.33333333 0.66666667 0.82695067 1.0
O O17 1 0.71405200 0.85702600 0.93797800 1.0
O O18 1 0.14297400 0.28594800 0.93797800 1.0
O O19 1 0.14297400 0.85702600 0.93797800 1.0
O O20 1 0.14803533 0.85196467 0.43501267 1.0
O O21 1 0.14803533 0.29607067 0.43501267 1.0
O O22 1 0.70392933 0.85196467 0.43501267 1.0
O O23 1 0.00000000 0.00000000 0.64230500 1.0
O O24 1 0.00000000 0.00000000 0.16028400 1.0
O O25 1 0.38071867 0.19035933 0.27131133 1.0
O O26 1 0.80964067 0.61928133 0.27131133 1.0
O O27 1 0.80964067 0.19035933 0.27131133 1.0
O O28 1 0.81470200 0.18529800 0.76834600 1.0
O O29 1 0.81470200 0.62940400 0.76834600 1.0
O O30 1 0.37059600 0.18529800 0.76834600 1.0
O O31 1 0.66666667 0.33333333 0.97563833 1.0
O O32 1 0.66666667 0.33333333 0.49361733 1.0
O O33 1 0.04738533 0.52369267 0.60464467 1.0
O O34 1 0.47630733 0.95261467 0.60464467 1.0
O O35 1 0.47630733 0.52369267 0.60464467 1.0
|
[
[
0.824667700670514,
0.8088777177723631,
0.8410866349099708
],
[
3.553510065754507,
0.7342029781239213,
3.624259372727601
],
[
3.607731229259703,
3.538653691283112,
0.8740402254252946
],
[
0.8027564099233601,
3.538653691283112,
3.6242593727276007
],
[
4.852966261207843,
2.3277349017566706,
2.4693134330238165
],
[
2.3731742722357945,
2.3277349017566706,
4.900697616006038
],
[
2.4211094277340797,
4.807057961832282,
2.4693133229378565
],
[
2.035899986826739,
1.9969184358963437,
2.0764342626018686
],
[
4.779428824384468,
4.687916692481399,
4.874586095011087
],
[
5.169324218763536,
1.9426262825559504,
5.27224396444828
],
[
5.230964400098243,
5.130806677962126,
2.145715576070008
],
[
2.042188185685062,
5.130806677962126,
5.27224396444828
]
] |
[
[
5.583784026723461,
0,
0.11008596068573559
],
[
0.10793653640081807,
5.582740703382333,
0.11008596068573559
],
[
0,
0,
5.58486942
]
] |
[
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.388181
| 0
| 0.071583
| 160
| 160
|
[
"Bi",
"O"
] |
mp-1444
|
mp-1444
|
CaCd2
|
# generated using pymatgen
data_CaCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21842557
_cell_length_b 6.21842557
_cell_length_c 6.21842557
_cell_angle_alpha 132.27865315
_cell_angle_beta 107.71439827
_cell_angle_gamma 91.31738312
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCd2
_chemical_formula_sum 'Ca2 Cd4'
_cell_volume 160.38871224
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77529200 0.52529200 0.25000000 1
Ca Ca1 1 0.22470800 0.47470800 0.75000000 1
Cd Cd2 1 0.63593900 0.16578400 0.47015500 1
Cd Cd3 1 0.36406100 0.83421600 0.52984500 1
Cd Cd4 1 0.80437000 0.83421600 0.97015500 1
Cd Cd5 1 0.19563000 0.16578400 0.02984500 1
|
# generated using pymatgen
data_CaCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03088000
_cell_length_b 7.33525200
_cell_length_c 8.69250199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCd2
_chemical_formula_sum 'Ca4 Cd8'
_cell_volume 320.77742380
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.52529200 1.0
Ca Ca1 1 0.00000000 0.75000000 0.47470800 1.0
Ca Ca2 1 0.50000000 0.75000000 0.02529200 1.0
Ca Ca3 1 0.50000000 0.25000000 0.97470800 1.0
Cd Cd4 1 0.50000000 0.97015500 0.66578400 1.0
Cd Cd5 1 0.50000000 0.02984500 0.33421600 1.0
Cd Cd6 1 0.00000000 0.97015500 0.83421600 1.0
Cd Cd7 1 0.00000000 0.02984500 0.16578400 1.0
Cd Cd8 1 0.00000000 0.47015500 0.16578400 1.0
Cd Cd9 1 0.00000000 0.52984500 0.83421600 1.0
Cd Cd10 1 0.50000000 0.47015500 0.33421600 1.0
Cd Cd11 1 0.50000000 0.52984500 0.66578400 1.0
|
[
[
3.80362725863879,
4.062689536092197,
3.837548172398578
],
[
2.7108865886305034,
1.5432780206233305,
6.308034223684792
],
[
1.3452041880153751,
1.7062939512050619,
3.1771658514963135
],
[
5.169309659253918,
3.8996736055104653,
6.968416544587057
],
[
4.098274434891051,
0.762069623692352,
3.1713987793752927
],
[
2.416239412378242,
4.843897933023175,
6.974183616708077
]
] |
[
[
4.600899840474412,
0,
2.03506122697565
],
[
1.9136140067948808,
5.605967556715528,
1.8920955989804544
],
[
0,
0,
6.218425570127265
]
] |
[
20,
20,
48,
48,
48,
48
] |
[
1,
1,
1
] | -0.328612
| 0
| 0
| 74
| 74
|
[
"Ca",
"Cd"
] |
mp-1114692
|
mp-1114692
|
Rb3RuF6
|
# generated using pymatgen
data_Rb3RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59584256
_cell_length_b 6.59584256
_cell_length_c 6.59584256
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3RuF6
_chemical_formula_sum 'Rb3 Ru1 F6'
_cell_volume 202.90644581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78279700 0.21720300 0.21720300 1
F F5 1 0.21720300 0.21720300 0.78279700 1
F F6 1 0.21720300 0.78279700 0.78279700 1
F F7 1 0.21720300 0.78279700 0.21720300 1
F F8 1 0.78279700 0.21720300 0.78279700 1
F F9 1 0.78279700 0.78279700 0.21720300 1
|
# generated using pymatgen
data_Rb3RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32793000
_cell_length_b 9.32793000
_cell_length_c 9.32793000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3RuF6
_chemical_formula_sum 'Rb12 Ru4 F24'
_cell_volume 811.62578420
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.21720300 0.00000000 1.0
F F17 1 0.71720300 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78279700 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71720300 1.0
F F20 1 0.00000000 0.50000000 0.28279700 1.0
F F21 1 0.78279700 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71720300 0.50000000 1.0
F F23 1 0.71720300 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28279700 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21720300 1.0
F F26 1 0.00000000 0.00000000 0.78279700 1.0
F F27 1 0.78279700 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21720300 0.50000000 1.0
F F29 1 0.21720300 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78279700 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21720300 1.0
F F32 1 0.50000000 0.50000000 0.78279700 1.0
F F33 1 0.28279700 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71720300 0.00000000 1.0
F F35 1 0.21720300 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28279700 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71720300 1.0
F F38 1 0.50000000 0.00000000 0.28279700 1.0
F F39 1 0.28279700 0.50000000 0.00000000 1.0
|
[
[
1.9040557387741963,
1.3463707246443966,
3.2979212799999997
],
[
5.7121672163225865,
4.039112173933185,
9.89376384
],
[
3.8081114775483904,
2.692741449288791,
6.5958425599999995
],
[
0,
0,
0
],
[
2.7311889760321377,
4.215739856557835,
4.73055807155968
],
[
1.6542664745158855,
1.1697430420197468,
6.59584256
],
[
4.8850339790646435,
1.1697430420197468,
8.46112704844032
],
[
2.7311889760321377,
4.215739856557835,
8.46112704844032
],
[
4.8850339790646435,
1.1697430420197468,
4.730558071559679
],
[
5.961956480580896,
4.215739856557834,
6.595842559999999
]
] |
[
[
5.712167216322587,
0,
3.2979212799999997
],
[
1.9040557387741952,
5.385482898577579,
3.2979212800000006
],
[
0,
0,
6.59584256
]
] |
[
37,
37,
37,
44,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.579897
| 0
| 0
| 225
| 225
|
[
"F",
"Rb",
"Ru"
] |
mp-1212167
|
mp-1212167
|
In5CuSe8
|
# generated using pymatgen
data_In5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88274000
_cell_length_b 5.88274000
_cell_length_c 11.76905000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5CuSe8
_chemical_formula_sum 'In5 Cu1 Se8'
_cell_volume 407.28715771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.50000000 0.25907100 1
In In1 1 0.50000000 0.00000000 0.74092900 1
In In2 1 0.00000000 0.50000000 0.74092900 1
In In3 1 0.50000000 0.00000000 0.25907100 1
In In4 1 0.00000000 0.00000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
Se Se6 1 0.27299000 0.27299000 0.11434800 1
Se Se7 1 0.72701000 0.72701000 0.11434800 1
Se Se8 1 0.27299000 0.72701000 0.88565200 1
Se Se9 1 0.72701000 0.27299000 0.88565200 1
Se Se10 1 0.24565500 0.24565500 0.60754200 1
Se Se11 1 0.75434500 0.75434500 0.60754200 1
Se Se12 1 0.24565500 0.75434500 0.39245800 1
Se Se13 1 0.75434500 0.24565500 0.39245800 1
|
# generated using pymatgen
data_In5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88274000
_cell_length_b 5.88274000
_cell_length_c 11.76905000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5CuSe8
_chemical_formula_sum 'In5 Cu1 Se8'
_cell_volume 407.28715771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.50000000 0.25907100 1.0
In In1 1 0.50000000 0.00000000 0.74092900 1.0
In In2 1 0.00000000 0.50000000 0.74092900 1.0
In In3 1 0.50000000 0.00000000 0.25907100 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
Se Se6 1 0.27299000 0.27299000 0.11434800 1.0
Se Se7 1 0.72701000 0.72701000 0.11434800 1.0
Se Se8 1 0.27299000 0.72701000 0.88565200 1.0
Se Se9 1 0.72701000 0.27299000 0.88565200 1.0
Se Se10 1 0.24565500 0.24565500 0.60754200 1.0
Se Se11 1 0.75434500 0.75434500 0.60754200 1.0
Se Se12 1 0.24565500 0.75434500 0.39245800 1.0
Se Se13 1 0.75434500 0.24565500 0.39245800 1.0
|
[
[
-1.8010696778040252e-16,
2.94137,
3.0490195525500003
],
[
2.94137,
0,
8.72003044745
],
[
-1.8010696778040252e-16,
2.94137,
8.72003044745
],
[
2.94137,
0,
3.0490195525500003
],
[
0,
0,
0
],
[
2.94137,
2.94137,
5.884525
],
[
1.6059291926,
1.6059291926,
1.3457673294000003
],
[
4.2768108074,
4.2768108074,
1.3457673294000005
],
[
1.6059291925999999,
4.2768108074,
10.4232826706
],
[
4.2768108074,
1.6059291926,
10.4232826706
],
[
1.4451244947000002,
1.4451244947000002,
7.150192175100001
],
[
4.4376155053,
4.4376155053,
7.150192175100001
],
[
1.4451244947,
4.4376155053,
4.6188578249
],
[
4.4376155053,
1.4451244947000002,
4.6188578249
]
] |
[
[
5.88274,
0,
3.6021393556080503e-16
],
[
-3.6021393556080503e-16,
5.88274,
3.6021393556080503e-16
],
[
0,
0,
11.76905
]
] |
[
49,
49,
49,
49,
49,
29,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.763518
| 0.4937
| 0.000255
| 111
| 111
|
[
"Cu",
"In",
"Se"
] |
mp-1189874
|
mp-1189874
|
Sm5Sn3
|
# generated using pymatgen
data_Sm5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18262566
_cell_length_b 9.18262566
_cell_length_c 6.74613100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999757
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm5Sn3
_chemical_formula_sum 'Sm10 Sn6'
_cell_volume 492.62809143
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.66666700 0.33333300 0.00000000 1
Sm Sm1 1 0.33333300 0.66666700 0.00000000 1
Sm Sm2 1 0.33333300 0.66666700 0.50000000 1
Sm Sm3 1 0.66666700 0.33333300 0.50000000 1
Sm Sm4 1 0.75934400 0.75934400 0.75000000 1
Sm Sm5 1 0.24065600 0.00000000 0.75000000 1
Sm Sm6 1 0.00000000 0.24065600 0.75000000 1
Sm Sm7 1 0.24065600 0.24065600 0.25000000 1
Sm Sm8 1 0.75934400 0.00000000 0.25000000 1
Sm Sm9 1 0.00000000 0.75934400 0.25000000 1
Sn Sn10 1 0.39432000 0.39432000 0.75000000 1
Sn Sn11 1 0.60568000 0.00000000 0.75000000 1
Sn Sn12 1 0.00000000 0.60568000 0.75000000 1
Sn Sn13 1 0.60568000 0.60568000 0.25000000 1
Sn Sn14 1 0.39432000 0.00000000 0.25000000 1
Sn Sn15 1 0.00000000 0.39432000 0.25000000 1
|
# generated using pymatgen
data_Sm5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18262566
_cell_length_b 9.18262566
_cell_length_c 6.74613100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm5Sn3
_chemical_formula_sum 'Sm10 Sn6'
_cell_volume 492.62807907
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.66666667 0.33333333 0.00000000 1.0
Sm Sm1 1 0.33333333 0.66666667 0.00000000 1.0
Sm Sm2 1 0.33333333 0.66666667 0.50000000 1.0
Sm Sm3 1 0.66666667 0.33333333 0.50000000 1.0
Sm Sm4 1 0.75934400 0.75934400 0.75000000 1.0
Sm Sm5 1 0.24065600 0.00000000 0.75000000 1.0
Sm Sm6 1 0.00000000 0.24065600 0.75000000 1.0
Sm Sm7 1 0.24065600 0.24065600 0.25000000 1.0
Sm Sm8 1 0.75934400 0.00000000 0.25000000 1.0
Sm Sm9 1 0.00000000 0.75934400 0.25000000 1.0
Sn Sn10 1 0.39432000 0.39432000 0.75000000 1.0
Sn Sn11 1 0.60568000 0.00000000 0.75000000 1.0
Sn Sn12 1 0.00000000 0.60568000 0.75000000 1.0
Sn Sn13 1 0.60568000 0.60568000 0.25000000 1.0
Sn Sn14 1 0.39432000 0.00000000 0.25000000 1.0
Sn Sn15 1 0.00000000 0.39432000 0.25000000 1.0
|
[
[
6.746131000000001,
2.6507957632424373,
4.591312717575774
],
[
2.0297507372796327e-15,
5.301591526484873,
-2.2484844980690674e-7
],
[
3.3730655000000023,
5.301591526484873,
-2.2484844936281753e-7
],
[
3.373065500000001,
2.6507957632424373,
4.591312717575774
],
[
1.6865327500000014,
1.9137897155966157,
8.077698598416827
],
[
1.6865327500000022,
6.0385975741306925,
3.4863855934775385
],
[
1.6865327500000031,
7.952387289727308,
-2.3814592064397138
],
[
5.059598250000003,
6.0385975741306925,
-3.4863861056895007
],
[
5.059598250000001,
1.9137897155966157,
1.104926899249786
],
[
5.059598250000003,
7.952387289727308,
2.381458531894366
],
[
1.6865327500000018,
4.816601933642036,
6.401759100846286
],
[
1.6865327500000011,
3.135785356085273,
1.8104463421322388
],
[
1.6865327500000031,
7.952387289727308,
0.9704195424761262
],
[
5.059598250000001,
3.135785356085273,
-1.8104466081189605
],
[
5.059598250000002,
4.816601933642036,
2.7808661505950867
],
[
5.059598250000003,
7.952387289727308,
-0.9704202170214737
]
] |
[
[
6.746131,
0,
4.1308138678893665e-16
],
[
3.0446261059194488e-15,
7.952387289727308,
-4.5913131672726735
],
[
0,
0,
9.18262566
]
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.708005
| 0
| 0
| 193
| 193
|
[
"Sm",
"Sn"
] |
mp-1212785
|
mp-1212785
|
Gd2NiRuO6
|
# generated using pymatgen
data_Gd2NiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36553468
_cell_length_b 5.73874500
_cell_length_c 7.71885378
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.63254851
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2NiRuO6
_chemical_formula_sum 'Gd4 Ni2 Ru2 O12'
_cell_volume 237.66969904
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02204300 0.42866300 0.25294700 1
Gd Gd1 1 0.97795700 0.57133700 0.74705300 1
Gd Gd2 1 0.47795700 0.92866300 0.24705300 1
Gd Gd3 1 0.52204300 0.07133700 0.75294700 1
Ni Ni4 1 0.00000000 0.00000000 0.50000000 1
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1
Ru Ru6 1 0.00000000 0.00000000 0.00000000 1
Ru Ru7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.88324200 0.04460900 0.24729400 1
O O9 1 0.11675800 0.95539100 0.75270600 1
O O10 1 0.61675800 0.54460900 0.25270600 1
O O11 1 0.38324200 0.45539100 0.74729400 1
O O12 1 0.18532600 0.70338100 0.06334200 1
O O13 1 0.81467400 0.29661900 0.93665800 1
O O14 1 0.31467400 0.20338100 0.43665800 1
O O15 1 0.68532600 0.79661900 0.56334200 1
O O16 1 0.30811200 0.19192900 0.05341300 1
O O17 1 0.69188800 0.80807100 0.94658700 1
O O18 1 0.19188800 0.69192900 0.44658700 1
O O19 1 0.80811200 0.30807100 0.55341300 1
|
# generated using pymatgen
data_Gd2NiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36553468
_cell_length_b 5.73874500
_cell_length_c 9.37221699
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.55602482
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2NiRuO6
_chemical_formula_sum 'Gd4 Ni2 Ru2 O12'
_cell_volume 237.66969917
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72501000 0.07133700 0.24705300 1.0
Gd Gd1 1 0.27499000 0.92866300 0.75294700 1.0
Gd Gd2 1 0.27499000 0.57133700 0.25294700 1.0
Gd Gd3 1 0.72501000 0.42866300 0.74705300 1.0
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru6 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.86946400 0.45539100 0.25270600 1.0
O O9 1 0.13053600 0.54460900 0.74729400 1.0
O O10 1 0.13053600 0.95539100 0.24729400 1.0
O O11 1 0.86946400 0.04460900 0.75270600 1.0
O O12 1 0.75133200 0.79661900 0.43665800 1.0
O O13 1 0.24866800 0.20338100 0.56334200 1.0
O O14 1 0.24866800 0.29661900 0.06334200 1.0
O O15 1 0.75133200 0.70338100 0.93665800 1.0
O O16 1 0.63847500 0.30807100 0.44658700 1.0
O O17 1 0.36152500 0.69192900 0.55341300 1.0
O O18 1 0.36152500 0.80807100 0.05341300 1.0
O O19 1 0.63847500 0.19192900 0.94658700 1.0
|
[
[
0.11827004870812076,
2.459987647935,
1.9532194114997579
],
[
5.247154290452651,
3.278757352065,
5.800044585353568
],
[
2.5644421208722648,
5.329360147935,
1.9234125869269056
],
[
2.800982218288507,
0.40938485206499997,
5.829851409926421
],
[
0,
0,
3.85942689
],
[
2.682712169580386,
2.8693725,
0.01720510842666337
],
[
0,
0,
0
],
[
2.682712169580386,
2.8693725,
3.8766319984266633
],
[
4.7389681241690385,
0.255999675705,
1.9392187754252859
],
[
0.6264562149917331,
5.482745324294999,
5.8140452214280405
],
[
3.3091683845721196,
3.125372175705,
1.9718234398547039
],
[
2.0562559545886527,
2.613372824295,
5.781440556998623
],
[
0.994352631079309,
4.036524196845,
0.4953047439813198
],
[
4.371071708081463,
1.7022208031550001,
7.2579592528720065
],
[
1.688359538501077,
1.167151696845,
3.3813272544453437
],
[
3.677064800659695,
4.571593303155,
4.371936742407983
],
[
1.653151623987504,
1.101431589105,
0.4228893376862522
],
[
3.7122727151732677,
4.637313410895,
7.330374659167074
],
[
1.029560545592882,
3.970804089105,
3.4537426607404114
],
[
4.33586379356789,
1.767940910895,
4.299521336112916
]
] |
[
[
5.365424339160772,
0,
0.03441021685332639
],
[
-3.5139678476864385e-16,
5.738745,
3.5139678476864385e-16
],
[
0,
0,
7.71885378
]
] |
[
64,
64,
64,
64,
28,
28,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.601558
| 0
| 0.027065
| 14
| 14
|
[
"Gd",
"Ni",
"O",
"Ru"
] |
mp-612
|
mp-612
|
PS
|
# generated using pymatgen
data_PS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26882289
_cell_length_b 7.26882289
_cell_length_c 9.62003451
_cell_angle_alpha 80.47967954
_cell_angle_beta 80.47967954
_cell_angle_gamma 83.98574798
_symmetry_Int_Tables_number 1
_chemical_formula_structural PS
_chemical_formula_sum 'P8 S8'
_cell_volume 492.80877300
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.79192200 0.19576800 0.41928600 1
P P1 1 0.80423200 0.20807800 0.08071400 1
P P2 1 0.20807800 0.80423200 0.58071400 1
P P3 1 0.19576800 0.79192200 0.91928600 1
P P4 1 0.76376900 0.51544400 0.14513100 1
P P5 1 0.48455600 0.23623000 0.35486900 1
P P6 1 0.23623100 0.48455600 0.85486900 1
P P7 1 0.51544400 0.76376900 0.64513100 1
S S8 1 0.48282900 0.51717100 0.25000000 1
S S9 1 0.51717100 0.48282900 0.75000000 1
S S10 1 0.93917400 0.06082600 0.25000000 1
S S11 1 0.06082600 0.93917400 0.75000000 1
S S12 1 0.88557700 0.46404900 0.33467900 1
S S13 1 0.53595100 0.11442300 0.16532100 1
S S14 1 0.11442300 0.53595100 0.66532100 1
S S15 1 0.46404900 0.88557700 0.83467900 1
|
# generated using pymatgen
data_PS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.80478599
_cell_length_b 9.72623999
_cell_length_c 9.62003451
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.85821767
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PS
_chemical_formula_sum 'P16 S16'
_cell_volume 985.61754516
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.00615500 0.20192300 0.41928600 1.0
P P1 1 0.99384500 0.20192300 0.08071400 1.0
P P2 1 0.99384500 0.79807700 0.58071400 1.0
P P3 1 0.00615500 0.79807700 0.91928600 1.0
P P4 1 0.86039350 0.37583750 0.14513100 1.0
P P5 1 0.13960650 0.37583750 0.35486900 1.0
P P6 1 0.13960650 0.62416250 0.85486900 1.0
P P7 1 0.86039350 0.62416250 0.64513100 1.0
P P8 1 0.50615500 0.70192300 0.41928600 1.0
P P9 1 0.49384500 0.70192300 0.08071400 1.0
P P10 1 0.49384500 0.29807700 0.58071400 1.0
P P11 1 0.50615500 0.29807700 0.91928600 1.0
P P12 1 0.36039350 0.87583750 0.14513100 1.0
P P13 1 0.63960650 0.87583750 0.35486900 1.0
P P14 1 0.63960650 0.12416250 0.85486900 1.0
P P15 1 0.36039350 0.12416250 0.64513100 1.0
S S16 1 0.00000000 0.51717100 0.25000000 1.0
S S17 1 0.00000000 0.48282900 0.75000000 1.0
S S18 1 0.00000000 0.06082600 0.25000000 1.0
S S19 1 0.00000000 0.93917400 0.75000000 1.0
S S20 1 0.82518700 0.28923600 0.33467900 1.0
S S21 1 0.17481300 0.28923600 0.16532100 1.0
S S22 1 0.17481300 0.71076400 0.66532100 1.0
S S23 1 0.82518700 0.71076400 0.83467900 1.0
S S24 1 0.50000000 0.01717100 0.25000000 1.0
S S25 1 0.50000000 0.98282900 0.75000000 1.0
S S26 1 0.50000000 0.56082600 0.25000000 1.0
S S27 1 0.50000000 0.43917400 0.75000000 1.0
S S28 1 0.32518700 0.78923600 0.33467900 1.0
S S29 1 0.67481300 0.78923600 0.16532100 1.0
S S30 1 0.67481300 0.21076400 0.66532100 1.0
S S31 1 0.32518700 0.21076400 0.83467900 1.0
|
[
[
5.884036474568254,
1.4869178949136046,
6.803532686046663
],
[
5.788765477810588,
1.398951078208396,
10.031007754569549
],
[
1.8552808899863338,
5.659046094136678,
5.22099049956955
],
[
1.9505518867440002,
5.747012910841887,
1.9935154310466632
],
[
3.608436447240788,
1.688098219097337,
9.09043137104488
],
[
5.76936163525959,
3.683344262372034,
7.74411027181567
],
[
4.1308809173137995,
5.457865769952945,
2.9340918145713317
],
[
1.9699628980044195,
3.462619726678249,
4.280414116044881
],
[
3.756362681818469,
3.695685342181123,
8.417270220308106
],
[
3.982954682736119,
3.4502786468691586,
3.607252965308106
],
[
6.767373300267157,
0.43466040559797203,
8.417270220308106
],
[
0.971944064287431,
6.71130358345231,
3.607252965308106
],
[
3.907367655492183,
0.8176626375191008,
7.18231943918532
],
[
6.613234228391945,
3.316077443154796,
9.652221001430892
],
[
3.831949709062406,
6.328301351531182,
4.842203746430892
],
[
1.1260831361626433,
3.8298865458954876,
2.3723021841853207
]
] |
[
[
7.1687094206974455,
0,
1.2022443378081058
],
[
0.5706079438571423,
7.145963989050283,
1.2022443378081058
],
[
0,
0,
9.62003451
]
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.388875
| 2.5182
| 0.020054
| 15
| 15
|
[
"P",
"S"
] |
mp-19771
|
mp-19771
|
Dy(CoGe)2
|
# generated using pymatgen
data_Dy(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78886923
_cell_length_b 5.78886923
_cell_length_c 5.78886923
_cell_angle_alpha 139.96083425
_cell_angle_beta 139.96083425
_cell_angle_gamma 57.91277101
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(CoGe)2
_chemical_formula_sum 'Dy1 Co2 Ge2'
_cell_volume 79.57234123
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.25000000 0.75000000 0.50000000 1
Co Co2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.62792100 0.62792100 0.00000000 1
Ge Ge4 1 0.37207900 0.37207900 0.00000000 1
|
# generated using pymatgen
data_Dy(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96353800
_cell_length_b 3.96353800
_cell_length_c 10.13038799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(CoGe)2
_chemical_formula_sum 'Dy2 Co4 Ge4'
_cell_volume 159.14468225
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 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
Ge Ge6 1 0.50000000 0.50000000 0.87207900 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62792100 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37207900 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12792100 1.0
|
[
[
0,
0,
0
],
[
0.5602183208395896,
2.7683109620108306,
1.5375518768335625
],
[
2.6694353494701804,
0.9227703206702769,
1.5375518769504668
],
[
2.0279673623145804,
2.3177074501024033,
-0.2229944500493488
],
[
1.2016863079951887,
1.3733738325787037,
3.298098203833378
]
] |
[
[
3.724043863785475,
0,
-1.356882737991081
],
[
-0.4943901934757059,
3.6910812826811075,
-1.3568827382248898
],
[
0,
0,
5.78886923
]
] |
[
66,
27,
27,
32,
32
] |
[
1,
1,
1
] | -0.612291
| 0
| 0
| 139
| 139
|
[
"Co",
"Dy",
"Ge"
] |
mp-754283
|
mp-754283
|
HoHO2
|
# generated using pymatgen
data_HoHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52717900
_cell_length_b 4.96319200
_cell_length_c 11.08569100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoHO2
_chemical_formula_sum 'Ho4 H4 O8'
_cell_volume 194.06684490
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.06810300 0.85487100 1
Ho Ho1 1 0.25000000 0.43189700 0.35487100 1
Ho Ho2 1 0.75000000 0.56810300 0.64512900 1
Ho Ho3 1 0.75000000 0.93189700 0.14512900 1
H H4 1 0.25000000 0.11007000 0.58762700 1
H H5 1 0.25000000 0.38993000 0.08762700 1
H H6 1 0.75000000 0.61007000 0.91237300 1
H H7 1 0.75000000 0.88993000 0.41237300 1
O O8 1 0.25000000 0.19924400 0.05937800 1
O O9 1 0.75000000 0.18845800 0.30663200 1
O O10 1 0.75000000 0.31154200 0.80663200 1
O O11 1 0.25000000 0.30075600 0.55937800 1
O O12 1 0.75000000 0.69924400 0.44062200 1
O O13 1 0.25000000 0.68845800 0.19336800 1
O O14 1 0.25000000 0.81154200 0.69336800 1
O O15 1 0.75000000 0.80075600 0.94062200 1
|
# generated using pymatgen
data_HoHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52717900
_cell_length_b 4.96319200
_cell_length_c 11.08569100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoHO2
_chemical_formula_sum 'Ho4 H4 O8'
_cell_volume 194.06684490
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.06810300 0.85487100 1.0
Ho Ho1 1 0.25000000 0.43189700 0.35487100 1.0
Ho Ho2 1 0.75000000 0.56810300 0.64512900 1.0
Ho Ho3 1 0.75000000 0.93189700 0.14512900 1.0
H H4 1 0.25000000 0.11007000 0.58762700 1.0
H H5 1 0.25000000 0.38993000 0.08762700 1.0
H H6 1 0.75000000 0.61007000 0.91237300 1.0
H H7 1 0.75000000 0.88993000 0.41237300 1.0
O O8 1 0.25000000 0.19924400 0.05937800 1.0
O O9 1 0.75000000 0.18845800 0.30663200 1.0
O O10 1 0.75000000 0.31154200 0.80663200 1.0
O O11 1 0.25000000 0.30075600 0.55937800 1.0
O O12 1 0.75000000 0.69924400 0.44062200 1.0
O O13 1 0.25000000 0.68845800 0.19336800 1.0
O O14 1 0.25000000 0.81154200 0.69336800 1.0
O O15 1 0.75000000 0.80075600 0.94062200 1.0
|
[
[
0.88179475,
0.338008264776,
9.476835750861001
],
[
0.8817947499999998,
2.143587735224,
3.9339902508610005
],
[
2.6453842499999998,
2.8196042647760002,
7.151700749139001
],
[
2.6453842499999993,
4.625183735224,
1.6088552491390007
],
[
0.88179475,
0.5462985434400001,
6.514251345257001
],
[
0.8817947499999998,
1.93529745656,
0.9714058452570002
],
[
2.6453842499999998,
3.02789454344,
10.114285154743001
],
[
2.6453842499999993,
4.41689345656,
4.571439654743001
],
[
0.8817947499999998,
0.9888862268480001,
0.6582461601980002
],
[
2.6453842499999998,
0.935353237936,
3.3992276027120005
],
[
2.6453842499999998,
1.546242762064,
8.942073102712001
],
[
0.8817947499999998,
1.4927097731520003,
6.201091660198001
],
[
2.6453842499999998,
3.470482226848,
4.8845993398020005
],
[
0.8817947499999997,
3.4169492379360005,
2.1436178972880007
],
[
0.8817947499999997,
4.027838762064,
7.6864633972880005
],
[
2.6453842499999993,
3.9743057731520004,
10.427444839802
]
] |
[
[
3.527179,
0,
2.159774236184881e-16
],
[
-3.039078598176875e-16,
4.963192,
3.039078598176875e-16
],
[
0,
0,
11.085691
]
] |
[
67,
67,
67,
67,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.998268
| 4.5278
| 0.017379
| 62
| 62
|
[
"H",
"Ho",
"O"
] |
mp-1017507
|
mp-1017507
|
TmAu
|
# generated using pymatgen
data_TmAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77018632
_cell_length_b 5.77018632
_cell_length_c 4.63862700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.15055646
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAu
_chemical_formula_sum 'Tm2 Au2'
_cell_volume 92.62187729
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86003300 0.13996700 0.75000000 1
Tm Tm1 1 0.13996700 0.86003300 0.25000000 1
Au Au2 1 0.58902500 0.41097500 0.75000000 1
Au Au3 1 0.41097500 0.58902500 0.25000000 1
|
# generated using pymatgen
data_TmAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64743200
_cell_length_b 10.94881000
_cell_length_c 4.63862700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAu
_chemical_formula_sum 'Tm4 Au4'
_cell_volume 185.24375468
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.63996700 0.75000000 1.0
Tm Tm1 1 0.00000000 0.86003300 0.25000000 1.0
Tm Tm2 1 0.00000000 0.13996700 0.75000000 1.0
Tm Tm3 1 0.50000000 0.36003300 0.25000000 1.0
Au Au4 1 0.50000000 0.91097500 0.75000000 1.0
Au Au5 1 0.00000000 0.58902500 0.25000000 1.0
Au Au6 1 0.00000000 0.41097500 0.75000000 1.0
Au Au7 1 0.50000000 0.08902500 0.25000000 1.0
|
[
[
2.9761129304156273,
3.4789702499999997,
3.163467552446311
],
[
0.4843507150673102,
1.15965675,
1.4539171538355997
],
[
2.038299598780587,
3.4789702499999997,
0.34835270375570304
],
[
1.4221640467023502,
1.15965675,
4.269032002526208
]
] |
[
[
3.4604636454829367,
0,
-1.1528016137180892
],
[
7.459481142101586e-16,
4.638627,
2.8403398539942446e-16
],
[
0,
0,
5.77018632
]
] |
[
69,
69,
79,
79
] |
[
1,
1,
1
] | -0.905038
| 0
| 0
| 63
| 63
|
[
"Tm",
"Au"
] |
mp-1189015
|
mp-1189015
|
Er5Si3C
|
# generated using pymatgen
data_Er5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39292000
_cell_length_b 8.39292006
_cell_length_c 6.28473400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999977
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Si3C
_chemical_formula_sum 'Er10 Si6 C2'
_cell_volume 383.39258024
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Er Er1 1 0.33333300 0.66666700 0.00000000 1
Er Er2 1 0.33333300 0.66666700 0.50000000 1
Er Er3 1 0.66666700 0.33333300 0.50000000 1
Er Er4 1 0.77584100 0.77584100 0.75000000 1
Er Er5 1 0.22415900 0.00000000 0.75000000 1
Er Er6 1 0.00000000 0.22415900 0.75000000 1
Er Er7 1 0.22415900 0.22415900 0.25000000 1
Er Er8 1 0.77584100 0.00000000 0.25000000 1
Er Er9 1 0.00000000 0.77584100 0.25000000 1
Si Si10 1 0.40626500 0.40626500 0.75000000 1
Si Si11 1 0.59373500 0.00000000 0.75000000 1
Si Si12 1 0.00000000 0.59373500 0.75000000 1
Si Si13 1 0.59373500 0.59373500 0.25000000 1
Si Si14 1 0.40626500 0.00000000 0.25000000 1
Si Si15 1 0.00000000 0.40626500 0.25000000 1
C C16 1 0.00000000 0.00000000 0.00000000 1
C C17 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Er5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39292003
_cell_length_b 8.39292003
_cell_length_c 6.28473400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Si3C
_chemical_formula_sum 'Er10 Si6 C2'
_cell_volume 383.39257939
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Er Er1 1 0.33333333 0.66666667 0.00000000 1.0
Er Er2 1 0.33333333 0.66666667 0.50000000 1.0
Er Er3 1 0.66666667 0.33333333 0.50000000 1.0
Er Er4 1 0.77584100 0.77584100 0.75000000 1.0
Er Er5 1 0.22415900 0.00000000 0.75000000 1.0
Er Er6 1 0.00000000 0.22415900 0.75000000 1.0
Er Er7 1 0.22415900 0.22415900 0.25000000 1.0
Er Er8 1 0.77584100 0.00000000 0.25000000 1.0
Er Er9 1 0.00000000 0.77584100 0.25000000 1.0
Si Si10 1 0.40626500 0.40626500 0.75000000 1.0
Si Si11 1 0.59373500 0.00000000 0.75000000 1.0
Si Si12 1 0.00000000 0.59373500 0.75000000 1.0
Si Si13 1 0.59373500 0.59373500 0.25000000 1.0
Si Si14 1 0.40626500 0.00000000 0.25000000 1.0
Si Si15 1 0.00000000 0.40626500 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
|
[
[
6.284734000000001,
2.4228273162587204,
4.19646001027415
],
[
6.284734000000002,
4.845654632517441,
-3.945170280078421e-8
],
[
3.142367000000002,
4.845654632517441,
-3.945170324487342e-8
],
[
3.142367000000001,
2.4228273162587204,
4.19646001027415
],
[
1.5711835000000007,
1.6292956451557152,
7.4522457628700485
],
[
1.5711835000000023,
5.639186303620445,
3.255785700222857
],
[
1.5711835,
2.329920705007255e-17,
1.8813485677295398
],
[
4.713550500000002,
5.639186303620445,
-3.2557857920476025
],
[
4.713550500000001,
1.6292956451557152,
0.9406742705995889
],
[
4.713550500000003,
7.26848194877616,
2.3151114030929056
],
[
1.5711835000000016,
4.315552129856614,
5.901334828952164
],
[
1.5711835000000012,
2.9529298189195465,
1.7048748100461808
],
[
1.571183500000003,
7.26848194877616,
0.7867103026465456
],
[
4.713550500000001,
2.9529298189195465,
6.688045201870281
],
[
4.713550500000002,
4.315552129856614,
2.4915851607762654
],
[
4.7135505,
1.0823111744012218e-16,
3.4097496681759
],
[
0,
0,
0
],
[
3.142367,
0,
1.9241448441481355e-16
]
] |
[
[
6.284734,
0,
3.848289688296271e-16
],
[
2.7827882477799962e-15,
7.26848194877616,
-4.196460089177554
],
[
0,
0,
8.39292006
]
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
14,
14,
14,
14,
14,
14,
6,
6
] |
[
1,
1,
1
] | -0.603204
| 0
| 0.06282
| 193
| 193
|
[
"C",
"Er",
"Si"
] |
mp-1516963
|
mp-1516963
|
BaNaYWO6
|
# generated using pymatgen
data_BaNaYWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94928892
_cell_length_b 5.94928892
_cell_length_c 5.94928892
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaYWO6
_chemical_formula_sum 'Ba1 Na1 Y1 W1 O6'
_cell_volume 148.89502393
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Na Na1 1 0.75000000 0.75000000 0.75000000 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
W W3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76754620 0.23245380 0.23245380 1
O O5 1 0.23245380 0.76754620 0.76754620 1
O O6 1 0.76754620 0.23245380 0.76754620 1
O O7 1 0.23245380 0.76754620 0.23245380 1
O O8 1 0.76754620 0.76754620 0.23245380 1
O O9 1 0.23245380 0.23245380 0.76754620 1
|
# generated using pymatgen
data_BaNaYWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41356508
_cell_length_b 8.41356508
_cell_length_c 8.41356508
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaYWO6
_chemical_formula_sum 'Ba4 Na4 Y4 W4 O24'
_cell_volume 595.58009511
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.75000000 0.25000000 1.0
Na Na4 1 0.75000000 0.75000000 0.25000000 1.0
Na Na5 1 0.75000000 0.25000000 0.75000000 1.0
Na Na6 1 0.25000000 0.75000000 0.75000000 1.0
Na Na7 1 0.25000000 0.25000000 0.25000000 1.0
Y Y8 1 0.00000000 0.00000000 0.50000000 1.0
Y Y9 1 0.00000000 0.50000000 0.00000000 1.0
Y Y10 1 0.50000000 0.00000000 0.00000000 1.0
Y Y11 1 0.50000000 0.50000000 0.50000000 1.0
W W12 1 0.00000000 0.00000000 0.00000000 1.0
W W13 1 0.00000000 0.50000000 0.50000000 1.0
W W14 1 0.50000000 0.00000000 0.50000000 1.0
W W15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.23245380 1.0
O O17 1 0.00000000 0.00000000 0.76754620 1.0
O O18 1 0.00000000 0.73245380 0.50000000 1.0
O O19 1 0.00000000 0.26754620 0.50000000 1.0
O O20 1 0.76754620 0.00000000 0.00000000 1.0
O O21 1 0.73245380 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.73245380 1.0
O O23 1 0.00000000 0.50000000 0.26754620 1.0
O O24 1 0.00000000 0.23245380 0.00000000 1.0
O O25 1 0.00000000 0.76754620 0.00000000 1.0
O O26 1 0.76754620 0.50000000 0.50000000 1.0
O O27 1 0.73245380 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.73245380 1.0
O O29 1 0.50000000 0.00000000 0.26754620 1.0
O O30 1 0.50000000 0.73245380 0.00000000 1.0
O O31 1 0.50000000 0.26754620 0.00000000 1.0
O O32 1 0.26754620 0.00000000 0.50000000 1.0
O O33 1 0.23245380 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.23245380 1.0
O O35 1 0.50000000 0.50000000 0.76754620 1.0
O O36 1 0.50000000 0.23245380 0.50000000 1.0
O O37 1 0.50000000 0.76754620 0.50000000 1.0
O O38 1 0.26754620 0.50000000 0.00000000 1.0
O O39 1 0.23245380 0.50000000 0.50000000 1.0
|
[
[
5.152235339173287,
3.643180546598403,
8.92393338
],
[
1.7174117797244284,
1.2143935155327996,
2.974644459999999
],
[
3.4348235594488576,
2.4287870310656015,
5.949288919999999
],
[
0,
0,
0
],
[
2.5158495684478415,
3.72841251260737,
4.3575792767518955
],
[
4.353797550449874,
1.1291615495238339,
7.540998563248103
],
[
4.353797550449874,
1.1291615495238343,
4.357579276751895
],
[
2.5158495684478415,
3.72841251260737,
7.540998563248104
],
[
5.272771541450889,
3.7284125126073686,
5.94928892
],
[
1.596875577446826,
1.1291615495238343,
5.94928892
]
] |
[
[
5.152235339173288,
0,
2.97464446
],
[
1.717411779724428,
4.857574062131205,
2.9746444600000004
],
[
0,
0,
5.94928892
]
] |
[
56,
11,
39,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.919251
| 2.8552
| 0.007827
| 216
| 216
|
[
"Ba",
"Na",
"O",
"W",
"Y"
] |
mp-580234
|
mp-580234
|
Fe3RhN
|
# generated using pymatgen
data_Fe3RhN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85191900
_cell_length_b 3.85191900
_cell_length_c 3.85191900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3RhN
_chemical_formula_sum 'Fe3 Rh1 N1'
_cell_volume 57.15200067
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.50000000 0.50000000 1
Fe Fe1 1 0.50000000 0.50000000 0.00000000 1
Fe Fe2 1 0.50000000 0.00000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Fe3RhN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85191900
_cell_length_b 3.85191900
_cell_length_c 3.85191900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3RhN
_chemical_formula_sum 'Fe3 Rh1 N1'
_cell_volume 57.15200067
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe1 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.1793100684812185e-16,
1.9259595,
1.9259595000000003
],
[
1.9259594999999998,
1.9259595,
2.358620136962437e-16
],
[
1.9259595,
0,
1.9259595000000003
],
[
0,
0,
0
],
[
1.9259594999999998,
1.9259595,
1.9259595000000003
]
] |
[
[
3.851919,
0,
2.358620136962437e-16
],
[
-2.358620136962437e-16,
3.851919,
2.358620136962437e-16
],
[
0,
0,
3.851919
]
] |
[
26,
26,
26,
45,
7
] |
[
1,
1,
1
] | -0.14647
| 0
| 0
| 221
| 221
|
[
"Fe",
"Rh",
"N"
] |
mp-754782
|
mp-754782
|
Na2CdO3
|
# generated using pymatgen
data_Na2CdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81053649
_cell_length_b 5.81053649
_cell_length_c 5.80900254
_cell_angle_alpha 80.26601352
_cell_angle_beta 80.26601352
_cell_angle_gamma 119.88342299
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CdO3
_chemical_formula_sum 'Na4 Cd2 O6'
_cell_volume 160.06803927
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1
Na Na1 1 0.83821200 0.16178800 0.00000000 1
Na Na2 1 0.16178800 0.83821200 0.00000000 1
Na Na3 1 0.00000000 0.00000000 0.50000000 1
Cd Cd4 1 0.66614000 0.33386000 0.50000000 1
Cd Cd5 1 0.33386000 0.66614000 0.50000000 1
O O6 1 0.56699600 0.92382600 0.72668300 1
O O7 1 0.43300400 0.07617400 0.27331700 1
O O8 1 0.72223400 0.72223400 0.26920100 1
O O9 1 0.92382600 0.56699600 0.72668300 1
O O10 1 0.07617400 0.43300400 0.27331700 1
O O11 1 0.27776600 0.27776600 0.73079900 1
|
# generated using pymatgen
data_Na2CdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82077200
_cell_length_b 10.05822800
_cell_length_c 5.80900254
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.72788852
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CdO3
_chemical_formula_sum 'Na8 Cd4 O12'
_cell_volume 320.13607845
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.66178800 0.00000000 1.0
Na Na2 1 0.50000000 0.33821200 0.00000000 1.0
Na Na3 1 0.00000000 0.00000000 0.50000000 1.0
Na Na4 1 0.00000000 0.50000000 0.00000000 1.0
Na Na5 1 0.00000000 0.16178800 0.00000000 1.0
Na Na6 1 0.00000000 0.83821200 0.00000000 1.0
Na Na7 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd8 1 0.50000000 0.83386000 0.50000000 1.0
Cd Cd9 1 0.50000000 0.16614000 0.50000000 1.0
Cd Cd10 1 0.00000000 0.33386000 0.50000000 1.0
Cd Cd11 1 0.00000000 0.66614000 0.50000000 1.0
O O12 1 0.25458900 0.17841500 0.72668300 1.0
O O13 1 0.74541100 0.82158500 0.27331700 1.0
O O14 1 0.27776600 0.00000000 0.26920100 1.0
O O15 1 0.25458900 0.82158500 0.72668300 1.0
O O16 1 0.74541100 0.17841500 0.27331700 1.0
O O17 1 0.72223400 0.00000000 0.73079900 1.0
O O18 1 0.75458900 0.67841500 0.72668300 1.0
O O19 1 0.24541100 0.32158500 0.27331700 1.0
O O20 1 0.77776600 0.50000000 0.26920100 1.0
O O21 1 0.75458900 0.32158500 0.72668300 1.0
O O22 1 0.24541100 0.67841500 0.27331700 1.0
O O23 1 0.22223400 0.50000000 0.73079900 1.0
|
[
[
4.978680370637968,
2.405773065632364,
0.47560482552921457
],
[
5.4837607624589175,
0.7784504254850577,
3.419929755052081
],
[
-1.2517723953881643,
4.03309570577967,
-1.4865685441951868
],
[
2.8626861871025913,
0,
-0.4910757798992331
],
[
2.36410500248069,
1.606382791384042,
2.413022378608965
],
[
1.867883364590062,
3.2051633398806856,
-0.47966116775206935
],
[
0.18521462742566586,
4.445031416261768,
0.35161404726732354
],
[
4.0467737396450865,
0.3665147150029594,
1.5817471635895723
],
[
3.1055237006880456,
3.4750622085678495,
1.3879270726523458
],
[
0.7180988426914443,
2.728127410242576,
3.45801909676777
],
[
3.513889524379308,
2.083418721022152,
-1.524657885910874
],
[
1.1264646663827067,
1.3364839226968785,
0.5454341382045506
]
] |
[
[
5.7253723742051825,
0,
-0.9821515597984662
],
[
-1.4933840071344295,
4.811546131264728,
-2.8950237193446364
],
[
0,
0,
5.810536489999999
]
] |
[
11,
11,
11,
11,
48,
48,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.262663
| 0
| 0.064037
| 12
| 12
|
[
"Cd",
"Na",
"O"
] |
mp-1112108
|
mp-1112108
|
Cs2TlSbBr6
|
# generated using pymatgen
data_Cs2TlSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46370330
_cell_length_b 8.46370330
_cell_length_c 8.46370330
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlSbBr6
_chemical_formula_sum 'Cs2 Tl1 Sb1 Br6'
_cell_volume 428.71264593
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76447600 0.23552400 0.23552400 1
Br Br5 1 0.23552400 0.23552400 0.76447600 1
Br Br6 1 0.23552400 0.76447600 0.76447600 1
Br Br7 1 0.23552400 0.76447600 0.23552400 1
Br Br8 1 0.76447600 0.23552400 0.76447600 1
Br Br9 1 0.76447600 0.76447600 0.23552400 1
|
# generated using pymatgen
data_Cs2TlSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.96948399
_cell_length_b 11.96948399
_cell_length_c 11.96948399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlSbBr6
_chemical_formula_sum 'Cs8 Tl4 Sb4 Br24'
_cell_volume 1714.85058148
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 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 0.23552400 0.00000000 1.0
Br Br17 1 0.73552400 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76447600 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73552400 1.0
Br Br20 1 0.00000000 0.50000000 0.26447600 1.0
Br Br21 1 0.76447600 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73552400 0.50000000 1.0
Br Br23 1 0.73552400 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26447600 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23552400 1.0
Br Br26 1 0.00000000 0.00000000 0.76447600 1.0
Br Br27 1 0.76447600 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23552400 0.50000000 1.0
Br Br29 1 0.23552400 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76447600 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23552400 1.0
Br Br32 1 0.50000000 0.50000000 0.76447600 1.0
Br Br33 1 0.26447600 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73552400 0.00000000 1.0
Br Br35 1 0.23552400 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26447600 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73552400 1.0
Br Br38 1 0.50000000 0.00000000 0.26447600 1.0
Br Br39 1 0.26447600 0.50000000 0.00000000 1.0
|
[
[
2.443260689298063,
1.7276462016091787,
4.23185165
],
[
7.329782067894189,
5.182938604827534,
12.69555495
],
[
4.886521378596125,
3.455292403218356,
8.463703299999999
],
[
0,
0,
0
],
[
3.594153750470538,
5.282976230485512,
6.2252569060292
],
[
2.3017861223449474,
1.6276085759512013,
8.463703299999999
],
[
6.178889006721714,
1.6276085759512013,
10.7021496939708
],
[
3.594153750470538,
5.282976230485512,
10.7021496939708
],
[
6.178889006721714,
1.6276085759512013,
6.225256906029199
],
[
7.471256634847303,
5.282976230485512,
8.463703299999999
]
] |
[
[
7.329782067894187,
0,
4.231851649999999
],
[
2.4432606892980644,
6.910584806436712,
4.231851649999999
],
[
0,
0,
8.4637033
]
] |
[
55,
55,
81,
51,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.503813
| 1.2247
| 0.013513
| 225
| 225
|
[
"Br",
"Cs",
"Sb",
"Tl"
] |
mp-1103139
|
mp-1103139
|
Ca2Hg
|
# generated using pymatgen
data_Ca2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13032700
_cell_length_b 7.44145700
_cell_length_c 9.91867700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Hg
_chemical_formula_sum 'Ca8 Hg4'
_cell_volume 378.66640073
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.02943000 0.81135300 1
Ca Ca1 1 0.25000000 0.52943000 0.68864700 1
Ca Ca2 1 0.75000000 0.97057000 0.18864700 1
Ca Ca3 1 0.75000000 0.47057000 0.31135300 1
Ca Ca4 1 0.25000000 0.15916900 0.43210500 1
Ca Ca5 1 0.25000000 0.65916900 0.06789500 1
Ca Ca6 1 0.75000000 0.84083100 0.56789500 1
Ca Ca7 1 0.75000000 0.34083100 0.93210500 1
Hg Hg8 1 0.25000000 0.73112200 0.38615000 1
Hg Hg9 1 0.25000000 0.23112200 0.11385000 1
Hg Hg10 1 0.75000000 0.26887800 0.61385000 1
Hg Hg11 1 0.75000000 0.76887800 0.88615000 1
|
# generated using pymatgen
data_Ca2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13032700
_cell_length_b 7.44145700
_cell_length_c 9.91867700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Hg
_chemical_formula_sum 'Ca8 Hg4'
_cell_volume 378.66640073
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.52943000 0.31135300 1.0
Ca Ca1 1 0.25000000 0.02943000 0.18864700 1.0
Ca Ca2 1 0.75000000 0.47057000 0.68864700 1.0
Ca Ca3 1 0.75000000 0.97057000 0.81135300 1.0
Ca Ca4 1 0.25000000 0.65916900 0.93210500 1.0
Ca Ca5 1 0.25000000 0.15916900 0.56789500 1.0
Ca Ca6 1 0.75000000 0.34083100 0.06789500 1.0
Ca Ca7 1 0.75000000 0.84083100 0.43210500 1.0
Hg Hg8 1 0.25000000 0.23112200 0.88615000 1.0
Hg Hg9 1 0.25000000 0.73112200 0.61385000 1.0
Hg Hg10 1 0.75000000 0.76887800 0.11385000 1.0
Hg Hg11 1 0.75000000 0.26887800 0.38615000 1.0
|
[
[
1.28258175,
0.21900207951,
8.047548339981
],
[
1.2825817499999999,
3.9397305795099995,
6.830467160019001
],
[
3.8477452499999996,
7.22245492049,
1.871128660019001
],
[
3.84774525,
3.50172642049,
3.0882098399810007
],
[
1.28258175,
1.184449269233,
4.285909925085001
],
[
1.2825817499999999,
4.905177769233,
0.6734285749150004
],
[
3.8477452499999996,
6.257007730767,
5.632767074915002
],
[
3.84774525,
2.5362792307669997,
9.245248425085
],
[
1.2825817499999996,
5.440612924754,
3.8300971235500008
],
[
1.28258175,
1.719884424754,
1.1292413764500002
],
[
3.84774525,
2.000844075246,
6.088579876450001
],
[
3.8477452499999996,
5.721572575245999,
8.789435623550002
]
] |
[
[
5.130327,
0,
3.141419269564622e-16
],
[
-4.556578248021333e-16,
7.441457,
4.556578248021333e-16
],
[
0,
0,
9.918677
]
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
80,
80,
80,
80
] |
[
1,
1,
1
] | -0.401375
| 0
| 0
| 62
| 62
|
[
"Ca",
"Hg"
] |
mp-1104796
|
mp-1104796
|
Tb(MnAl2)4
|
# generated using pymatgen
data_Tb(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15093500
_cell_length_b 6.72711237
_cell_length_c 6.72711237
_cell_angle_alpha 81.57160877
_cell_angle_beta 67.48974315
_cell_angle_gamma 67.48974315
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(MnAl2)4
_chemical_formula_sum 'Tb1 Mn4 Al8'
_cell_volume 198.93431497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Al Al5 1 0.00000000 0.33666400 0.66333600 1
Al Al6 1 0.00000000 0.66333600 0.33666400 1
Al Al7 1 0.66333600 0.33666400 0.33666400 1
Al Al8 1 0.33666400 0.66333600 0.66333600 1
Al Al9 1 0.50000000 0.77474600 0.22525400 1
Al Al10 1 0.50000000 0.22525400 0.77474600 1
Al Al11 1 0.72525400 0.77474600 0.77474600 1
Al Al12 1 0.27474600 0.22525400 0.22525400 1
|
# generated using pymatgen
data_Tb(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78874400
_cell_length_b 8.78874400
_cell_length_c 5.15093500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(MnAl2)4
_chemical_formula_sum 'Tb2 Mn8 Al16'
_cell_volume 397.86863011
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn3 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn4 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn5 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn7 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn8 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn9 1 0.75000000 0.75000000 0.75000000 1.0
Al Al10 1 0.66333600 0.00000000 0.00000000 1.0
Al Al11 1 0.33666400 0.00000000 0.00000000 1.0
Al Al12 1 0.50000000 0.16333600 0.50000000 1.0
Al Al13 1 0.50000000 0.83666400 0.50000000 1.0
Al Al14 1 0.22525400 0.00000000 0.50000000 1.0
Al Al15 1 0.77474600 0.00000000 0.50000000 1.0
Al Al16 1 0.50000000 0.72525400 0.00000000 1.0
Al Al17 1 0.50000000 0.27474600 0.00000000 1.0
Al Al18 1 0.16333600 0.50000000 0.50000000 1.0
Al Al19 1 0.83666400 0.50000000 0.50000000 1.0
Al Al20 1 0.00000000 0.66333600 0.00000000 1.0
Al Al21 1 0.00000000 0.33666400 0.00000000 1.0
Al Al22 1 0.72525400 0.50000000 0.00000000 1.0
Al Al23 1 0.27474600 0.50000000 0.00000000 1.0
Al Al24 1 0.00000000 0.22525400 0.50000000 1.0
Al Al25 1 0.00000000 0.77474600 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.3792451006868007,
0,
4.349571383222789
],
[
0,
0,
3.363556376027612
],
[
3.568867420442815,
3.1072902409164733,
1.4790224155526182
],
[
1.1896223197560138,
3.1072902409164733,
7.220120160412665
],
[
3.180250967350592,
4.122354958497139,
5.7803067017224015
],
[
3.957483873535036,
2.092225523335807,
3.904850881438059
],
[
1.5782386221953502,
4.122354958497139,
2.9188358120183033
],
[
0.8010060173166772,
2.092225523335807,
4.794291756751804
],
[
1.8433105208952334,
1.3998591118547983,
2.2792201957094336
],
[
5.294424319990394,
4.814721369978147,
7.405937387451027
],
[
2.915179472715443,
1.3998591118547983,
6.419922484923248
],
[
4.222555368170186,
4.814721369978147,
3.2652350982372127
]
] |
[
[
4.7584902013736015,
0,
1.9720300143903537
],
[
2.3792446395120277,
6.214580481832947,
0.9860148167148822
],
[
0,
0,
6.727112752055224
]
] |
[
65,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.341713
| 0
| 0
| 139
| 139
|
[
"Al",
"Mn",
"Tb"
] |
mp-1215660
|
mp-1215660
|
ZnHg4Te5
|
# generated using pymatgen
data_ZnHg4Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.17080112
_cell_length_b 19.17080112
_cell_length_c 19.17080072
_cell_angle_alpha 13.95455313
_cell_angle_beta 13.95455313
_cell_angle_gamma 13.95455122
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnHg4Te5
_chemical_formula_sum 'Zn1 Hg4 Te5'
_cell_volume 356.59490149
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59973900 0.59973900 0.59973900 1
Hg Hg1 1 0.99859200 0.99859200 0.99859200 1
Hg Hg2 1 0.39979000 0.39979000 0.39979000 1
Hg Hg3 1 0.80035700 0.80035700 0.80035700 1
Hg Hg4 1 0.20208300 0.20208300 0.20208300 1
Te Te5 1 0.04893600 0.04893600 0.04893600 1
Te Te6 1 0.44986400 0.44986400 0.44986400 1
Te Te7 1 0.85066100 0.85066100 0.85066100 1
Te Te8 1 0.25288800 0.25288800 0.25288800 1
Te Te9 1 0.64709100 0.64709100 0.64709100 1
|
# generated using pymatgen
data_ZnHg4Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65757229
_cell_length_b 4.65757229
_cell_length_c 56.94381048
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnHg4Te5
_chemical_formula_sum 'Zn3 Hg12 Te15'
_cell_volume 1069.78466076
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33333333 0.66666667 0.06692767 1.0
Zn Zn1 1 0.00000000 0.00000000 0.40026100 1.0
Zn Zn2 1 0.66666667 0.33333333 0.73359433 1.0
Hg Hg3 1 0.00000000 0.00000000 0.00140800 1.0
Hg Hg4 1 0.33333333 0.66666667 0.26687667 1.0
Hg Hg5 1 0.00000000 0.00000000 0.19964300 1.0
Hg Hg6 1 0.66666667 0.33333333 0.13125033 1.0
Hg Hg7 1 0.66666667 0.33333333 0.33474133 1.0
Hg Hg8 1 0.00000000 0.00000000 0.60021000 1.0
Hg Hg9 1 0.66666667 0.33333333 0.53297633 1.0
Hg Hg10 1 0.33333333 0.66666667 0.46458367 1.0
Hg Hg11 1 0.33333333 0.66666667 0.66807467 1.0
Hg Hg12 1 0.66666667 0.33333333 0.93354333 1.0
Hg Hg13 1 0.33333333 0.66666667 0.86630967 1.0
Hg Hg14 1 0.00000000 0.00000000 0.79791700 1.0
Te Te15 1 0.66666667 0.33333333 0.28439733 1.0
Te Te16 1 0.33333333 0.66666667 0.21680267 1.0
Te Te17 1 0.00000000 0.00000000 0.14933900 1.0
Te Te18 1 0.66666667 0.33333333 0.08044533 1.0
Te Te19 1 0.33333333 0.66666667 0.01957567 1.0
Te Te20 1 0.33333333 0.66666667 0.61773067 1.0
Te Te21 1 0.00000000 0.00000000 0.55013600 1.0
Te Te22 1 0.66666667 0.33333333 0.48267233 1.0
Te Te23 1 0.33333333 0.66666667 0.41377867 1.0
Te Te24 1 0.00000000 0.00000000 0.35290900 1.0
Te Te25 1 0.00000000 0.00000000 0.95106400 1.0
Te Te26 1 0.66666667 0.33333333 0.88346933 1.0
Te Te27 1 0.33333333 0.66666667 0.81600567 1.0
Te Te28 1 0.00000000 0.00000000 0.74711200 1.0
Te Te29 1 0.66666667 0.33333333 0.68624233 1.0
|
[
[
4.1381995214413045,
2.41304659549891,
4.527813289722511
],
[
6.89028550171844,
4.017829465638299,
1.2109471327933408
],
[
2.7585512809355723,
1.6085528845289525,
15.801105716694636
],
[
5.5224638624171485,
3.2202320243201146,
12.387602801292896
],
[
1.394372842005311,
0.8130798483310345,
7.77719158207079
],
[
0.3376584343877115,
0.1968937291010501,
16.411747970517343
],
[
3.1040619161229652,
1.810025350423304,
12.977891572146765
],
[
5.869561497766164,
3.422629893960037,
9.551421063717788
],
[
1.7449273777063834,
1.0174934887384819,
4.912763044032
],
[
4.464928354715926,
2.603567109239161,
1.8580677896100717
]
] |
[
[
4.623080547926141,
0,
0.5657814555654643
],
[
2.2769201547817115,
4.023494545959009,
0.5657814555654643
],
[
0,
0,
19.17080072
]
] |
[
30,
80,
80,
80,
80,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.406715
| 0
| 0.033686
| 160
| 160
|
[
"Hg",
"Te",
"Zn"
] |
mp-2137
|
mp-2137
|
Mg2Ni
|
# generated using pymatgen
data_Mg2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19468013
_cell_length_b 5.19468013
_cell_length_c 13.14076100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000171
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ni
_chemical_formula_sum 'Mg12 Ni6'
_cell_volume 307.09218347
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.00000000 0.11569300 1
Mg Mg1 1 0.50000000 0.50000000 0.44902700 1
Mg Mg2 1 0.00000000 0.50000000 0.78236000 1
Mg Mg3 1 0.50000000 0.00000000 0.88430700 1
Mg Mg4 1 0.50000000 0.50000000 0.21764000 1
Mg Mg5 1 0.00000000 0.50000000 0.55097300 1
Mg Mg6 1 0.16475800 0.32951700 0.00000000 1
Mg Mg7 1 0.83524200 0.16475800 0.33333300 1
Mg Mg8 1 0.32951700 0.16475800 0.66666700 1
Mg Mg9 1 0.67048300 0.83524200 0.66666700 1
Mg Mg10 1 0.16475800 0.83524200 0.33333300 1
Mg Mg11 1 0.83524200 0.67048300 0.00000000 1
Ni Ni12 1 0.00000000 0.00000000 0.16666700 1
Ni Ni13 1 0.00000000 0.00000000 0.50000000 1
Ni Ni14 1 0.00000000 0.00000000 0.83333300 1
Ni Ni15 1 0.00000000 0.50000000 0.16666700 1
Ni Ni16 1 0.50000000 0.00000000 0.50000000 1
Ni Ni17 1 0.50000000 0.50000000 0.83333300 1
|
# generated using pymatgen
data_Mg2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19468013
_cell_length_b 5.19468013
_cell_length_c 13.14076100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ni
_chemical_formula_sum 'Mg12 Ni6'
_cell_volume 307.09218823
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.00000000 0.11569300 1.0
Mg Mg1 1 0.50000000 0.50000000 0.44902633 1.0
Mg Mg2 1 0.00000000 0.50000000 0.78235967 1.0
Mg Mg3 1 0.50000000 0.00000000 0.88430700 1.0
Mg Mg4 1 0.50000000 0.50000000 0.21764033 1.0
Mg Mg5 1 0.00000000 0.50000000 0.55097367 1.0
Mg Mg6 1 0.16475850 0.32951700 0.00000000 1.0
Mg Mg7 1 0.83524150 0.16475850 0.33333333 1.0
Mg Mg8 1 0.32951700 0.16475850 0.66666667 1.0
Mg Mg9 1 0.67048300 0.83524150 0.66666667 1.0
Mg Mg10 1 0.16475850 0.83524150 0.33333333 1.0
Mg Mg11 1 0.83524150 0.67048300 0.00000000 1.0
Ni Ni12 1 0.00000000 0.00000000 0.16666667 1.0
Ni Ni13 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni14 1 0.00000000 0.00000000 0.83333333 1.0
Ni Ni15 1 0.00000000 0.50000000 0.16666667 1.0
Ni Ni16 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni17 1 0.50000000 0.50000000 0.83333333 1.0
|
[
[
1.2986699989337418,
2.2493624979366125,
11.620466937627
],
[
0,
4.498724995873226,
7.240204510453
],
[
-1.298669998933742,
2.249362497936613,
2.8599552240399992
],
[
1.2986699989337418,
2.2493624979366125,
1.5202940623730015
],
[
0,
4.498724995873226,
10.28080577596
],
[
-1.298669998933742,
2.249362497936613,
5.900556489546999
],
[
3.9108797682890177,
0.7412054315950769,
13.140761000000001
],
[
-2.6894704942966357e-16,
1.482401865740161,
8.760507333333335
],
[
1.3135397704215335,
3.7575195642781485,
4.380253666666668
],
[
1.2838002274459506,
0.7412054315950766,
4.380253666666667
],
[
2.5973399978674845,
3.016323130133064,
8.760507333333335
],
[
-1.313539770421534,
3.7575195642781485,
5.081223253066996e-16
],
[
0,
0,
10.950629786413
],
[
0,
0,
6.5703805
],
[
0,
0,
2.190131213587
],
[
-1.298669998933742,
2.249362497936613,
10.950629786413
],
[
1.2986699989337418,
2.2493624979366125,
6.570380500000001
],
[
0,
4.498724995873226,
2.190131213587001
]
] |
[
[
5.194679995734968,
0,
1.471533078833515e-15
],
[
-2.597339997867484,
4.498724995873226,
3.1808241968994285e-16
],
[
0,
0,
13.140761
]
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.17316
| 0
| 0
| 180
| 180
|
[
"Mg",
"Ni"
] |
mp-1174816
|
mp-1174816
|
Li6Mn3CoO10
|
# generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94497700
_cell_length_b 7.77563025
_cell_length_c 8.17089181
_cell_angle_alpha 104.79719822
_cell_angle_beta 90.80595768
_cell_angle_gamma 97.47674218
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li6 Mn3 Co1 O10'
_cell_volume 179.14395471
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77320200 0.58226600 0.89532400 1
Li Li1 1 0.99625700 0.00191500 0.51810600 1
Li Li2 1 0.20209000 0.39961200 0.08615000 1
Li Li3 1 0.42545300 0.81663200 0.70187400 1
Li Li4 1 0.60313800 0.19923900 0.29925600 1
Li Li5 1 0.60022400 0.20129100 0.79977900 1
Mn Mn6 1 0.01228800 0.00599300 0.99214900 1
Mn Mn7 1 0.18976200 0.39514500 0.60557100 1
Mn Mn8 1 0.40891100 0.80087700 0.20404000 1
Co Co9 1 0.78421800 0.59579400 0.39894200 1
O O10 1 0.44258000 0.82490500 0.96388900 1
O O11 1 0.62394900 0.22427200 0.55507400 1
O O12 1 0.77290200 0.60486200 0.16209200 1
O O13 1 0.99566500 0.99514700 0.76597500 1
O O14 1 0.16346800 0.41169700 0.36322000 1
O O15 1 0.20605200 0.40740900 0.83261200 1
O O16 1 0.42040800 0.78825600 0.44253700 1
O O17 1 0.57835100 0.17664700 0.04333200 1
O O18 1 0.76037700 0.57481300 0.63219500 1
O O19 1 0.04070600 0.99322800 0.23788100 1
|
# generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94497700
_cell_length_b 7.77563025
_cell_length_c 8.17089181
_cell_angle_alpha 104.79719822
_cell_angle_beta 90.80595768
_cell_angle_gamma 97.47674218
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li6 Mn3 Co1 O10'
_cell_volume 179.14395473
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77320200 0.58226600 0.89532400 1.0
Li Li1 1 0.99625700 0.00191500 0.51810600 1.0
Li Li2 1 0.20209000 0.39961200 0.08615000 1.0
Li Li3 1 0.42545300 0.81663200 0.70187400 1.0
Li Li4 1 0.60313800 0.19923900 0.29925600 1.0
Li Li5 1 0.60022400 0.20129100 0.79977900 1.0
Mn Mn6 1 0.01228800 0.00599300 0.99214900 1.0
Mn Mn7 1 0.18976200 0.39514500 0.60557100 1.0
Mn Mn8 1 0.40891100 0.80087700 0.20404000 1.0
Co Co9 1 0.78421800 0.59579400 0.39894200 1.0
O O10 1 0.44258000 0.82490500 0.96388900 1.0
O O11 1 0.62394900 0.22427200 0.55507400 1.0
O O12 1 0.77290200 0.60486200 0.16209200 1.0
O O13 1 0.99566500 0.99514700 0.76597500 1.0
O O14 1 0.16346800 0.41169700 0.36322000 1.0
O O15 1 0.20605200 0.40740900 0.83261200 1.0
O O16 1 0.42040800 0.78825600 0.44253700 1.0
O O17 1 0.57835100 0.17664700 0.04333200 1.0
O O18 1 0.76037700 0.57481300 0.63219500 1.0
O O19 1 0.04070600 0.99322800 0.23788100 1.0
|
[
[
1.6713788126087337,
4.335260407280348,
6.127253221609091
],
[
2.931672409997053,
0.014258128896315203,
4.188315663910473
],
[
0.17956272744524662,
2.975310394002251,
-0.09803228088963405
],
[
0.40366638113488146,
6.080232019245784,
4.095575803205504
],
[
1.5688769967393994,
1.4834335995681174,
2.0245381432120766
],
[
1.5581624503372908,
1.4987117617066232,
6.1103031013337334
],
[
0.02995259227837146,
0.04462087022225431,
8.094331710564866
],
[
0.14790556621258208,
2.94205135390834,
4.155482139562396
],
[
0.3713379226547974,
5.962928196393854,
0.059800898507941805
],
[
1.6897506410143193,
4.435983105823092,
2.0440482302679066
],
[
0.44549749342737766,
6.14182862517749,
6.219333324001918
],
[
1.6041287697267022,
1.6698167539605238,
4.064224621372076
],
[
1.6469993941902845,
4.50349888275875,
0.09123326719800004
],
[
1.8971361081614904,
7.409365115812734,
4.24120728866886
],
[
0.05326672544075877,
3.0652892387604593,
2.143477199748612
],
[
0.18312201261031763,
3.0333629428297026,
5.985579898874989
],
[
0.41831667577887427,
5.868958564644301,
2.033121668921228
],
[
1.519378927084262,
1.3152249060821888,
-0.02069728889652252
],
[
1.641363076847041,
4.279769109805551,
3.992586694173541
],
[
-0.912922514787045,
7.395077204923946,
-0.030422047771371613
]
] |
[
[
2.9446856440028837,
0,
-0.04142449193802527
],
[
-1.0398306215811741,
7.445498118180263,
-1.9858841444835955
],
[
0,
0,
8.17089181
]
] |
[
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.027563
| 0.0109
| 0.062977
| 1
| 1
|
[
"Co",
"Li",
"Mn",
"O"
] |
mp-756491
|
mp-756491
|
Li4MnCu3O8
|
# generated using pymatgen
data_Li4MnCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19519309
_cell_length_b 10.19984168
_cell_length_c 14.40890928
_cell_angle_alpha 19.50716090
_cell_angle_beta 19.51106853
_cell_angle_gamma 33.66641161
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4MnCu3O8
_chemical_formula_sum 'Li4 Mn1 Cu3 O8'
_cell_volume 144.34696574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99999700 0.99999900 0.50000300 1
Li Li1 1 0.99999900 0.49999900 0.50000100 1
Li Li2 1 0.49999900 0.00000000 0.50000000 1
Li Li3 1 0.49999800 0.49999900 0.50000200 1
Mn Mn4 1 0.00001800 0.00000900 0.99998100 1
Cu Cu5 1 0.99999900 0.50000000 0.00000200 1
Cu Cu6 1 0.49999900 0.99999800 0.00000300 1
Cu Cu7 1 0.50000000 0.50000400 0.99999800 1
O O8 1 0.99999300 0.00021000 0.26061500 1
O O9 1 0.99737100 0.52993500 0.23842700 1
O O10 1 0.52974000 0.99733900 0.23853700 1
O O11 1 0.00000500 0.99978900 0.73938600 1
O O12 1 0.47013400 0.47021500 0.29505600 1
O O13 1 0.00262600 0.47006100 0.76157900 1
O O14 1 0.47025800 0.00266000 0.76146500 1
O O15 1 0.52986400 0.52978500 0.70494300 1
|
# generated using pymatgen
data_Li4MnCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89437128
_cell_length_b 5.89437128
_cell_length_c 14.40890928
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4MnCu3O8
_chemical_formula_sum 'Li12 Mn3 Cu9 O24'
_cell_volume 433.54752808
_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 0.83333333 1.0
Li Li1 1 0.16666667 0.33333333 0.83333333 1.0
Li Li2 1 0.16666667 0.83333333 0.83333333 1.0
Li Li3 1 0.66666667 0.83333333 0.83333333 1.0
Li Li4 1 0.33333333 0.66666667 0.16666667 1.0
Li Li5 1 0.83333333 0.66666667 0.16666667 1.0
Li Li6 1 0.83333333 0.16666667 0.16666667 1.0
Li Li7 1 0.33333333 0.16666667 0.16666667 1.0
Li Li8 1 1.00000000 1.00000000 0.50000000 1.0
Li Li9 1 0.50000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn12 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn13 1 0.66666667 0.33333333 0.33333333 1.0
Mn Mn14 1 0.33333333 0.66666667 0.66666667 1.0
Cu Cu15 1 0.83333333 0.66666667 0.66666667 1.0
Cu Cu16 1 0.83333333 0.16666667 0.66666667 1.0
Cu Cu17 1 0.33333333 0.16666667 0.66666667 1.0
Cu Cu18 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu19 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu20 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu21 1 0.16666667 0.33333333 0.33333333 1.0
Cu Cu22 1 0.16666667 0.83333333 0.33333333 1.0
Cu Cu23 1 0.66666667 0.83333333 0.33333333 1.0
O O24 1 0.33333333 0.66666667 0.92742600 1.0
O O25 1 0.84374983 0.68749967 0.92330667 1.0
O O26 1 0.84374983 0.15625017 0.92330667 1.0
O O27 1 0.00000000 0.00000000 0.73924067 1.0
O O28 1 0.31250033 0.15625017 0.92330667 1.0
O O29 1 0.48958350 0.97916700 0.74336000 1.0
O O30 1 0.48958350 0.51041650 0.74336000 1.0
O O31 1 0.02083300 0.51041650 0.74336000 1.0
O O32 1 0.00000000 0.00000000 0.26075933 1.0
O O33 1 0.51041650 0.02083300 0.25664000 1.0
O O34 1 0.51041650 0.48958350 0.25664000 1.0
O O35 1 0.66666667 0.33333333 0.07257400 1.0
O O36 1 0.97916700 0.48958350 0.25664000 1.0
O O37 1 0.15625017 0.31250033 0.07669333 1.0
O O38 1 0.15625017 0.84374983 0.07669333 1.0
O O39 1 0.68749967 0.84374983 0.07669333 1.0
O O40 1 0.66666667 0.33333333 0.59409267 1.0
O O41 1 0.17708317 0.35416633 0.58997333 1.0
O O42 1 0.17708317 0.82291683 0.58997333 1.0
O O43 1 0.33333333 0.66666667 0.40590733 1.0
O O44 1 0.64583367 0.82291683 0.58997333 1.0
O O45 1 0.82291683 0.64583367 0.41002667 1.0
O O46 1 0.82291683 0.17708317 0.41002667 1.0
O O47 1 0.35416633 0.17708317 0.41002667 1.0
|
[
[
1.6991251603143778,
2.4017978643188913,
2.9584930699023064
],
[
2.553334303979831,
0.00000480358612320358,
-1.4586106687414206
],
[
5.1066652097059295,
0.000004803586122136969,
0.024991668008159326
],
[
4.252461172712499,
2.40179786431889,
-1.442327702286688
],
[
3.3982622981396093,
4.803547692776563,
-5.851810211327314
],
[
-0.8542023285751442,
2.401788257146647,
4.4170978716115545
],
[
1.6991370820767162,
2.4017930607327678,
0.016277132000258883
],
[
0.8449109285597387,
4.803576514293292,
-1.4510335517682822
],
[
0.06800753657226363,
3.550724396437137,
-0.11461547280057166
],
[
0.8039170231847519,
1.1253217099173682,
1.3662222929829224
],
[
3.522912751336614,
1.1258837294935795,
2.9465796817589784
],
[
3.3302376773844697,
1.2528713322006417,
0.14720199139930534
],
[
2.601326286252061,
3.6727979305419414,
1.4044184460980147
],
[
2.5943503258783664,
3.6782692151342906,
-1.3336621619502254
],
[
-0.12466072228956744,
3.6777071955580785,
-2.9140049146184968
],
[
0.7969070059423358,
1.1308026016819597,
-1.3718172588137878
]
] |
[
[
5.106672024796243,
0,
-2.9172272370927264
],
[
-1.7084182873309062,
4.803586121465534,
-2.934621137283077
],
[
0,
0,
5.884426076137418
]
] |
[
3,
3,
3,
3,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.58082
| 0
| 0.079863
| 166
| 166
|
[
"Cu",
"Li",
"Mn",
"O"
] |
mp-1217107
|
mp-1217107
|
Ti4CN3
|
# generated using pymatgen
data_Ti4CN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.04474829
_cell_length_b 10.04474829
_cell_length_c 10.04474850
_cell_angle_alpha 17.29737345
_cell_angle_beta 17.29737345
_cell_angle_gamma 17.29737538
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4CN3
_chemical_formula_sum 'Ti4 C1 N3'
_cell_volume 78.18331570
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62564900 0.62564900 0.62564900 1
Ti Ti1 1 0.37435100 0.37435100 0.37435100 1
Ti Ti2 1 0.87485100 0.87485100 0.87485100 1
Ti Ti3 1 0.12514900 0.12514900 0.12514900 1
C C4 1 0.50000000 0.50000000 0.50000000 1
N N5 1 0.74898300 0.74898300 0.74898300 1
N N6 1 0.00000000 0.00000000 0.00000000 1
N N7 1 0.25101700 0.25101700 0.25101700 1
|
# generated using pymatgen
data_Ti4CN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02096770
_cell_length_b 3.02096770
_cell_length_c 29.67648879
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4CN3
_chemical_formula_sum 'Ti12 C3 N9'
_cell_volume 234.54993165
_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
Ti Ti0 1 0.33333333 0.66666667 0.29231567 1.0
Ti Ti1 1 0.33333333 0.66666667 0.04101767 1.0
Ti Ti2 1 0.66666667 0.33333333 0.20818433 1.0
Ti Ti3 1 0.00000000 0.00000000 0.12514900 1.0
Ti Ti4 1 0.00000000 0.00000000 0.62564900 1.0
Ti Ti5 1 0.00000000 0.00000000 0.37435100 1.0
Ti Ti6 1 0.33333333 0.66666667 0.54151767 1.0
Ti Ti7 1 0.66666667 0.33333333 0.45848233 1.0
Ti Ti8 1 0.66666667 0.33333333 0.95898233 1.0
Ti Ti9 1 0.66666667 0.33333333 0.70768433 1.0
Ti Ti10 1 0.00000000 0.00000000 0.87485100 1.0
Ti Ti11 1 0.33333333 0.66666667 0.79181567 1.0
C C12 1 0.33333333 0.66666667 0.16666667 1.0
C C13 1 1.00000000 1.00000000 0.50000000 1.0
C C14 1 0.66666667 0.33333333 0.83333333 1.0
N N15 1 0.66666667 0.33333333 0.08231633 1.0
N N16 1 0.00000000 0.00000000 0.00000000 1.0
N N17 1 0.00000000 0.00000000 0.25101700 1.0
N N18 1 0.33333333 0.66666667 0.41564967 1.0
N N19 1 0.66666667 0.33333333 0.33333333 1.0
N N20 1 0.66666667 0.33333333 0.58435033 1.0
N N21 1 0.00000000 0.00000000 0.74898300 1.0
N N22 1 0.33333333 0.66666667 0.66666667 1.0
N N23 1 0.33333333 0.66666667 0.91768367 1.0
|
[
[
2.7812442541927216,
1.6305208936659616,
1.8044756790128327
],
[
1.6641304753964277,
0.9756063336866938,
9.148832159917355
],
[
3.889040527555797,
2.2799730109766987,
4.566124736301911
],
[
0.5563342020333525,
0.32615421637595754,
6.387183102628273
],
[
2.2226873647945746,
1.3030636136763278,
5.476653919465093
],
[
3.32951010109187,
1.9519449891242742,
8.244703402023449
],
[
0,
0,
0
],
[
1.1158646284972793,
0.6541822382283814,
2.7086044369067395
]
] |
[
[
2.9866161152709783,
0,
0.45427966946509285
],
[
1.4587586143181708,
2.6061272273526557,
0.45427966946509285
],
[
0,
0,
10.0447485
]
] |
[
22,
22,
22,
22,
6,
7,
7,
7
] |
[
1,
1,
1
] | -1.646386
| 0
| 0
| 166
| 166
|
[
"C",
"N",
"Ti"
] |
mp-974770
|
mp-974770
|
NdZn2Cd
|
# generated using pymatgen
data_NdZn2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92224667
_cell_length_b 4.92224667
_cell_length_c 4.92224667
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZn2Cd
_chemical_formula_sum 'Nd1 Zn2 Cd1'
_cell_volume 84.32864538
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NdZn2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96110800
_cell_length_b 6.96110800
_cell_length_c 6.96110800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZn2Cd
_chemical_formula_sum 'Nd4 Zn8 Cd4'
_cell_volume 337.31458123
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn5 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn6 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn7 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn10 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn11 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.2627906599133585,
3.014248182403414,
7.383370005000001
],
[
1.4209302199711196,
1.0047493941344712,
2.461123335
],
[
2.841860439942239,
2.0094987882689432,
4.922246670000001
]
] |
[
[
4.2627906599133585,
0,
2.4611233350000004
],
[
1.4209302199711196,
4.018997576537885,
2.4611233350000004
],
[
0,
0,
4.92224667
]
] |
[
60,
30,
30,
48
] |
[
1,
1,
1
] | -0.330782
| 0
| 0.002
| 225
| 225
|
[
"Cd",
"Nd",
"Zn"
] |
mp-22344
|
mp-22344
|
Sn7Ru3
|
# generated using pymatgen
data_Sn7Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20843992
_cell_length_b 8.20843992
_cell_length_c 8.20843992
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn7Ru3
_chemical_formula_sum 'Sn14 Ru6'
_cell_volume 425.75522000
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.25000000 0.75000000 0.50000000 1
Sn Sn1 1 0.75000000 0.25000000 0.50000000 1
Sn Sn2 1 0.75000000 0.50000000 0.25000000 1
Sn Sn3 1 0.25000000 0.50000000 0.75000000 1
Sn Sn4 1 0.50000000 0.75000000 0.25000000 1
Sn Sn5 1 0.50000000 0.25000000 0.75000000 1
Sn Sn6 1 0.00000000 0.00000000 0.32219800 1
Sn Sn7 1 0.67780200 0.00000000 0.00000000 1
Sn Sn8 1 0.00000000 0.67780200 0.00000000 1
Sn Sn9 1 0.32219800 0.32219800 0.32219800 1
Sn Sn10 1 0.00000000 0.32219800 0.00000000 1
Sn Sn11 1 0.67780200 0.67780200 0.67780200 1
Sn Sn12 1 0.32219800 0.00000000 0.00000000 1
Sn Sn13 1 0.00000000 0.00000000 0.67780200 1
Ru Ru14 1 0.34510400 0.00000000 0.34510400 1
Ru Ru15 1 0.00000000 0.34510400 0.34510400 1
Ru Ru16 1 0.00000000 0.65489600 0.65489600 1
Ru Ru17 1 0.34510400 0.34510400 0.00000000 1
Ru Ru18 1 0.65489600 0.65489600 0.00000000 1
Ru Ru19 1 0.65489600 0.00000000 0.65489600 1
|
# generated using pymatgen
data_Sn7Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47829000
_cell_length_b 9.47829000
_cell_length_c 9.47829000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn7Ru3
_chemical_formula_sum 'Sn28 Ru12'
_cell_volume 851.51043877
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.50000000 0.75000000 1.0
Sn Sn1 1 0.50000000 0.00000000 0.75000000 1.0
Sn Sn2 1 0.25000000 0.00000000 0.50000000 1.0
Sn Sn3 1 0.25000000 0.50000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.25000000 0.50000000 1.0
Sn Sn5 1 0.50000000 0.25000000 0.00000000 1.0
Sn Sn6 1 0.16109900 0.16109900 0.16109900 1.0
Sn Sn7 1 0.33890100 0.66109900 0.66109900 1.0
Sn Sn8 1 0.66109900 0.33890100 0.66109900 1.0
Sn Sn9 1 0.16109900 0.16109900 0.83890100 1.0
Sn Sn10 1 0.83890100 0.16109900 0.83890100 1.0
Sn Sn11 1 0.33890100 0.33890100 0.66109900 1.0
Sn Sn12 1 0.16109900 0.83890100 0.83890100 1.0
Sn Sn13 1 0.33890100 0.33890100 0.33890100 1.0
Sn Sn14 1 0.50000000 0.00000000 0.25000000 1.0
Sn Sn15 1 0.00000000 0.50000000 0.25000000 1.0
Sn Sn16 1 0.75000000 0.50000000 0.00000000 1.0
Sn Sn17 1 0.75000000 0.00000000 0.50000000 1.0
Sn Sn18 1 0.50000000 0.75000000 0.00000000 1.0
Sn Sn19 1 0.00000000 0.75000000 0.50000000 1.0
Sn Sn20 1 0.66109900 0.66109900 0.66109900 1.0
Sn Sn21 1 0.83890100 0.16109900 0.16109900 1.0
Sn Sn22 1 0.16109900 0.83890100 0.16109900 1.0
Sn Sn23 1 0.66109900 0.66109900 0.33890100 1.0
Sn Sn24 1 0.33890100 0.66109900 0.33890100 1.0
Sn Sn25 1 0.83890100 0.83890100 0.16109900 1.0
Sn Sn26 1 0.66109900 0.33890100 0.33890100 1.0
Sn Sn27 1 0.83890100 0.83890100 0.83890100 1.0
Ru Ru28 1 0.34510400 0.00000000 0.00000000 1.0
Ru Ru29 1 0.00000000 0.34510400 0.00000000 1.0
Ru Ru30 1 0.00000000 0.65489600 0.00000000 1.0
Ru Ru31 1 0.00000000 0.00000000 0.65489600 1.0
Ru Ru32 1 0.00000000 0.00000000 0.34510400 1.0
Ru Ru33 1 0.65489600 0.00000000 0.00000000 1.0
Ru Ru34 1 0.84510400 0.50000000 0.50000000 1.0
Ru Ru35 1 0.50000000 0.84510400 0.50000000 1.0
Ru Ru36 1 0.50000000 0.15489600 0.50000000 1.0
Ru Ru37 1 0.50000000 0.50000000 0.15489600 1.0
Ru Ru38 1 0.50000000 0.50000000 0.84510400 1.0
Ru Ru39 1 0.15489600 0.50000000 0.50000000 1.0
|
[
[
2.9021217657601164,
1.6755407823112347,
4.104219959545079
],
[
0.9673739219200386,
5.026622346933702,
-1.3680733201516397
],
[
4.836869609600194,
1.675540782311234,
1.3680733192417982
],
[
-0.9673739219200392,
5.026622346933702,
1.3680733201516402
],
[
3.869495687680155,
3.351081564622469,
-1.3680733206065616
],
[
-2.220446049250313e-16,
3.351081564622468,
4.10421996
],
[
2.6227519161009845,
4.542739573328476,
1.8545656644741513
],
[
2.138415934202244e-16,
3.7038450449320676e-16,
5.56369699465584
],
[
5.116239459259325,
4.542739573328476,
-4.590712305687274
],
[
5.24550383220197,
2.0591517689253012e-16,
-1.854565665707537
],
[
6.4922476037811405,
2.15942355591646,
4.5907123038675905
],
[
2.493487543158341,
8.982254489464187e-16,
-0.8815809755055856
],
[
4.383589667164256e-17,
7.592600021379274e-17,
2.64474292534416
],
[
1.2467437715791705,
2.15942355591646,
0.8815809749192871
],
[
2.5341172478789824,
4.389219824689992,
-3.583782980296114
],
[
5.068234495757966,
6.312438284606936e-17,
3.583782979104411
],
[
2.670756879602344,
5.111420101095132e-16,
1.888510299682466
],
[
-1.3353784398011725,
2.3129433045549446,
1.8885103003104469
],
[
5.204874127481327,
4.3892198246899925,
0.8476363390829915
],
[
1.335378439801172,
2.312943304554944,
-1.888510300310446
]
] |
[
[
7.738991375360311,
0,
-2.736146641213123
],
[
-3.869495687680156,
6.702163129244936,
-2.736146639393439
],
[
0,
0,
8.20843992
]
] |
[
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.210228
| 0
| 0
| 229
| 229
|
[
"Sn",
"Ru"
] |
mp-3412
|
mp-3412
|
Eu(CuSi)2
|
# generated using pymatgen
data_Eu(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75234975
_cell_length_b 5.75234975
_cell_length_c 5.75234975
_cell_angle_alpha 138.39800643
_cell_angle_beta 138.39800643
_cell_angle_gamma 60.29397693
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(CuSi)2
_chemical_formula_sum 'Eu1 Cu2 Si2'
_cell_volume 83.03084640
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Si Si3 1 0.61987000 0.61987000 0.00000000 1
Si Si4 1 0.38013000 0.38013000 0.00000000 1
|
# generated using pymatgen
data_Eu(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08558600
_cell_length_b 4.08558600
_cell_length_c 9.94857199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(CuSi)2
_chemical_formula_sum 'Eu2 Cu4 Si4'
_cell_volume 166.06169244
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu2 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.88013000 1.0
Si Si7 1 0.00000000 0.00000000 0.61987000 1.0
Si Si8 1 0.00000000 0.00000000 0.38013000 1.0
Si Si9 1 0.50000000 0.50000000 0.11987000 1.0
|
[
[
0,
0,
0
],
[
0.5414446466745084,
2.8344795305260755,
1.4252883969541652
],
[
2.726671850469159,
0.9448265101753586,
1.4252883969842327
],
[
2.0258073730844455,
2.3426784354495984,
-0.4196536732089045
],
[
1.2423091240592223,
1.4366276052518365,
3.270230467147303
]
] |
[
[
3.819285452366484,
0,
-1.4508864780007331
],
[
-0.5511689552228167,
3.7793060407014343,
-1.4508864780608675
],
[
0,
0,
5.752349749999999
]
] |
[
63,
29,
29,
14,
14
] |
[
1,
1,
1
] | -0.429214
| 0
| 0
| 139
| 139
|
[
"Cu",
"Eu",
"Si"
] |
mp-866120
|
mp-866120
|
Tm2TlAg
|
# generated using pymatgen
data_Tm2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20438652
_cell_length_b 5.20438652
_cell_length_c 5.20438652
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2TlAg
_chemical_formula_sum 'Tm2 Tl1 Ag1'
_cell_volume 99.67669557
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.25000000 0.25000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Tm2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36011400
_cell_length_b 7.36011400
_cell_length_c 7.36011400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2TlAg
_chemical_formula_sum 'Tm8 Tl4 Ag4'
_cell_volume 398.70678236
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.507130937433291,
3.1870228495547597,
7.80657978
],
[
1.5023769791444304,
1.0623409498515872,
2.602193260000001
],
[
0,
0,
0
],
[
3.0047539582888607,
2.1246818997031736,
5.204386519999999
]
] |
[
[
4.507130937433289,
0,
2.6021932599999995
],
[
1.502376979144431,
4.249363799406345,
2.6021932599999995
],
[
0,
0,
5.20438652
]
] |
[
69,
69,
81,
47
] |
[
1,
1,
1
] | -0.33592
| 0
| 0
| 225
| 225
|
[
"Tm",
"Tl",
"Ag"
] |
mp-1206926
|
mp-1206926
|
Rb(AsRh)2
|
# generated using pymatgen
data_Rb(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64843108
_cell_length_b 7.64843108
_cell_length_c 7.64843108
_cell_angle_alpha 149.20711218
_cell_angle_beta 149.20711218
_cell_angle_gamma 44.10653646
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(AsRh)2
_chemical_formula_sum 'Rb1 As2 Rh2'
_cell_volume 116.92205915
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As1 1 0.34693800 0.34693800 0.00000000 1
As As2 1 0.65306200 0.65306200 0.00000000 1
Rh Rh3 1 0.75000000 0.25000000 0.50000000 1
Rh Rh4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Rb(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06126000
_cell_length_b 4.06126000
_cell_length_c 14.17766999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(AsRh)2
_chemical_formula_sum 'Rb2 As4 Rh4'
_cell_volume 233.84411795
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.50000000 0.50000000 0.50000000 1.0
As As2 1 0.00000000 0.00000000 0.65306200 1.0
As As3 1 0.50000000 0.50000000 0.84693800 1.0
As As4 1 0.50000000 0.50000000 0.15306200 1.0
As As5 1 0.00000000 0.00000000 0.34693800 1.0
Rh Rh6 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh7 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.2554234819436143,
1.3545272227907605,
4.558891368790792
],
[
2.3631581722528536,
2.549707028835641,
0.9330408691241997
],
[
2.862399928226986,
0.9760585629066004,
2.745966119105255
],
[
0.7561817259694815,
2.9281756887198007,
2.7459661188097364
]
] |
[
[
3.9155090293557375,
0,
-1.078249420746985
],
[
-0.29692737515927053,
3.904234251626401,
-1.0782494213380238
],
[
0,
0,
7.648431079999999
]
] |
[
37,
33,
33,
45,
45
] |
[
1,
1,
1
] | -0.606437
| 0
| 0
| 139
| 139
|
[
"As",
"Rb",
"Rh"
] |
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