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-487
|
mp-487
|
MnP4
|
# generated using pymatgen
data_MnP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10977100
_cell_length_b 5.83587303
_cell_length_c 5.86552299
_cell_angle_alpha 110.81008204
_cell_angle_beta 115.78845622
_cell_angle_gamma 86.24580229
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnP4
_chemical_formula_sum 'Mn2 P8'
_cell_volume 146.38879333
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00162900 0.72403900 0.21532500 1
Mn Mn1 1 0.99837100 0.27596100 0.78467500 1
P P2 1 0.44293900 0.19685600 0.04502300 1
P P3 1 0.55706100 0.80314400 0.95497700 1
P P4 1 0.44939000 0.69516200 0.51025100 1
P P5 1 0.55061000 0.30483800 0.48974900 1
P P6 1 0.12631800 0.66874900 0.88023900 1
P P7 1 0.87368200 0.33125100 0.11976100 1
P P8 1 0.88110800 0.84896200 0.57774500 1
P P9 1 0.11889200 0.15103800 0.42225500 1
|
# generated using pymatgen
data_MnP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10977100
_cell_length_b 5.83587303
_cell_length_c 5.86552299
_cell_angle_alpha 110.81008204
_cell_angle_beta 115.78845622
_cell_angle_gamma 86.24580229
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnP4
_chemical_formula_sum 'Mn2 P8'
_cell_volume 146.38879330
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00162900 0.72403900 0.21532500 1.0
Mn Mn1 1 0.99837100 0.27596100 0.78467500 1.0
P P2 1 0.44293900 0.19685600 0.04502300 1.0
P P3 1 0.55706100 0.80314400 0.95497700 1.0
P P4 1 0.44939000 0.69516200 0.51025100 1.0
P P5 1 0.55061000 0.30483800 0.48974900 1.0
P P6 1 0.12631800 0.66874900 0.88023900 1.0
P P7 1 0.87368200 0.33125100 0.11976100 1.0
P P8 1 0.88110800 0.84896200 0.57774500 1.0
P P9 1 0.11889200 0.15103800 0.42225500 1.0
|
[
[
4.434038734896376,
1.4969550811951116,
4.05453199943378
],
[
-0.4105581944428007,
3.9275617207990523,
6.107314408812026
],
[
2.0992381842127075,
4.356668122420801,
3.167606243568645
],
[
1.9242423562408677,
1.0678486795733633,
6.994240164677161
],
[
2.3572749611642094,
1.6535988528862973,
4.848923828430207
],
[
1.6662055792893657,
3.7709179491078673,
5.3129225798155995
],
[
3.82843686150791,
1.7968766151773687,
7.792049979101029
],
[
0.19504367894566543,
3.6276401868167953,
2.369796429144777
],
[
0.4597988634975651,
0.819308168739594,
3.966223979254813
],
[
3.56368167695601,
4.60520863325457,
6.195622428990993
]
] |
[
[
4.6008707264188855,
0,
2.2230043255069827
],
[
-0.5773901859653106,
5.424516801994164,
2.0733190927388234
],
[
0,
0,
5.86552299
]
] |
[
25,
25,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.361161
| 0.4511
| 0.000055
| 2
| 2
|
[
"Mn",
"P"
] |
mp-28110
|
mp-28110
|
Rb2PtI6
|
# generated using pymatgen
data_Rb2PtI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15523646
_cell_length_b 8.15523646
_cell_length_c 8.15523646
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PtI6
_chemical_formula_sum 'Rb2 Pt1 I6'
_cell_volume 383.52587999
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.23501900 0.76498100 0.23501900 1
I I4 1 0.76498100 0.23501900 0.76498100 1
I I5 1 0.76498100 0.76498100 0.23501900 1
I I6 1 0.23501900 0.23501900 0.76498100 1
I I7 1 0.23501900 0.76498100 0.76498100 1
I I8 1 0.76498100 0.23501900 0.23501900 1
|
# generated using pymatgen
data_Rb2PtI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.53324601
_cell_length_b 11.53324601
_cell_length_c 11.53324601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PtI6
_chemical_formula_sum 'Rb8 Pt4 I24'
_cell_volume 1534.10352241
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt10 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt11 1 0.50000000 0.50000000 0.00000000 1.0
I I12 1 0.00000000 0.50000000 0.73501900 1.0
I I13 1 0.00000000 0.50000000 0.26498100 1.0
I I14 1 0.76498100 0.00000000 0.00000000 1.0
I I15 1 0.73501900 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.76498100 0.00000000 1.0
I I17 1 0.00000000 0.23501900 0.00000000 1.0
I I18 1 0.00000000 0.00000000 0.23501900 1.0
I I19 1 0.00000000 0.00000000 0.76498100 1.0
I I20 1 0.76498100 0.50000000 0.50000000 1.0
I I21 1 0.73501900 0.00000000 0.50000000 1.0
I I22 1 0.00000000 0.26498100 0.50000000 1.0
I I23 1 0.00000000 0.73501900 0.50000000 1.0
I I24 1 0.50000000 0.50000000 0.23501900 1.0
I I25 1 0.50000000 0.50000000 0.76498100 1.0
I I26 1 0.26498100 0.00000000 0.50000000 1.0
I I27 1 0.23501900 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.76498100 0.50000000 1.0
I I29 1 0.50000000 0.23501900 0.50000000 1.0
I I30 1 0.50000000 0.00000000 0.73501900 1.0
I I31 1 0.50000000 0.00000000 0.26498100 1.0
I I32 1 0.26498100 0.50000000 0.00000000 1.0
I I33 1 0.23501900 0.00000000 0.00000000 1.0
I I34 1 0.50000000 0.26498100 0.00000000 1.0
I I35 1 0.50000000 0.73501900 0.00000000 1.0
|
[
[
2.3542139827430257,
1.6646806715617843,
4.077618230000002
],
[
7.062641948229076,
4.994042014685348,
12.232854690000002
],
[
0,
0,
0
],
[
3.460784014763592,
5.0937963392480174,
10.31621917240726
],
[
5.95607191620851,
1.5649263469991144,
5.994253747592742
],
[
7.2037158669309695,
5.0937963392480174,
8.155236460000003
],
[
2.213140064041131,
1.564926346999115,
8.15523646
],
[
5.9560719162085105,
1.564926346999115,
10.31621917240726
],
[
3.460784014763592,
5.093796339248017,
5.994253747592742
]
] |
[
[
7.062641948229075,
0,
4.077618230000001
],
[
2.3542139827430253,
6.658722686247131,
4.077618230000001
],
[
0,
0,
8.15523646
]
] |
[
37,
37,
78,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.033063
| 0.5967
| 0
| 225
| 225
|
[
"Rb",
"Pt",
"I"
] |
mp-755372
|
mp-755372
|
Li2MnO2
|
# generated using pymatgen
data_Li2MnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74127564
_cell_length_b 4.74114329
_cell_length_c 5.56439085
_cell_angle_alpha 85.62548451
_cell_angle_beta 64.78467862
_cell_angle_gamma 79.68380421
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnO2
_chemical_formula_sum 'Li4 Mn2 O4'
_cell_volume 111.33426624
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97366100 0.24999900 0.55269100 1
Li Li1 1 0.47365600 0.74999900 0.55269900 1
Li Li2 1 0.52633900 0.25000000 0.44730900 1
Li Li3 1 0.02634400 0.75000000 0.44730100 1
Mn Mn4 1 0.75000100 0.74999900 0.99999800 1
Mn Mn5 1 0.25000000 0.25000300 0.00000200 1
O O6 1 0.14654300 0.49999300 0.70696300 1
O O7 1 0.64651900 0.00001300 0.70696300 1
O O8 1 0.35345700 0.00000600 0.29303700 1
O O9 1 0.85348000 0.49998700 0.29303700 1
|
# generated using pymatgen
data_Li2MnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03755729
_cell_length_b 3.64037263
_cell_length_c 10.06835529
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnO2
_chemical_formula_sum 'Li4 Mn2 O4'
_cell_volume 111.33426624
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27634750 1.0
Li Li1 1 0.00000000 0.00000000 0.22365250 1.0
Li Li2 1 0.00000000 0.00000000 0.77634750 1.0
Li Li3 1 0.50000000 0.50000000 0.72365250 1.0
Mn Mn4 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.35348150 1.0
O O7 1 0.00000000 0.50000000 0.14651850 1.0
O O8 1 0.00000000 0.50000000 0.85348150 1.0
O O9 1 0.50000000 0.00000000 0.64651850 1.0
|
[
[
1.5486647819271115,
2.2277517222476155,
3.642724169527004
],
[
3.563851562241472,
0.1115458792591948,
2.813587376603701
],
[
1.8604116717903743,
4.120903898651371,
5.132660879789191
],
[
3.8755942704152604,
2.004672661040467,
4.303600998284218
],
[
4.06819397861268,
3.1743235780124133,
1.7863739377726155
],
[
1.3560820434755492,
1.058117735023992,
6.159915879773276
],
[
2.9584752306026685,
3.612410442914007,
3.5355873700565144
],
[
0.246420114944897,
1.49609032412441,
2.344635998983014
],
[
0.45060122311481726,
2.73624517798498,
5.2397976792596825
],
[
2.4657121233592245,
0.6201239837381703,
4.410738927816215
]
] |
[
[
4.727317624721991,
0,
0.3618117898920156
],
[
0.6969482457827434,
4.2324370805993246,
2.0200084643202927
],
[
0,
0,
5.56446681970154
]
] |
[
3,
3,
3,
3,
25,
25,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.9783
| 0
| 0.053414
| 71
| 71
|
[
"Li",
"Mn",
"O"
] |
mp-1224030
|
mp-1224030
|
InCuO3
|
# generated using pymatgen
data_InCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04428266
_cell_length_b 6.04428266
_cell_length_c 6.04428237
_cell_angle_alpha 33.13839757
_cell_angle_beta 33.13839757
_cell_angle_gamma 33.13839528
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuO3
_chemical_formula_sum 'In1 Cu1 O3'
_cell_volume 58.73804231
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49783100 0.49783100 0.49783100 1
Cu Cu1 1 0.00305300 0.00305300 0.00305300 1
O O2 1 0.11191000 0.11191000 0.11191000 1
O O3 1 0.89341200 0.89341200 0.89341200 1
O O4 1 0.34332800 0.34332800 0.34332800 1
|
# generated using pymatgen
data_InCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44733408
_cell_length_b 3.44733408
_cell_length_c 17.12156033
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuO3
_chemical_formula_sum 'In3 Cu3 O9'
_cell_volume 176.21412471
_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
In In0 1 0.33333333 0.66666667 0.16883567 1.0
In In1 1 0.00000000 0.00000000 0.50216900 1.0
In In2 1 0.66666667 0.33333333 0.83550233 1.0
Cu Cu3 1 0.66666667 0.33333333 0.33028033 1.0
Cu Cu4 1 0.33333333 0.66666667 0.66361367 1.0
Cu Cu5 1 0.00000000 0.00000000 0.99694700 1.0
O O6 1 0.66666667 0.33333333 0.22142333 1.0
O O7 1 0.00000000 0.00000000 0.10658800 1.0
O O8 1 0.33333333 0.66666667 0.32333867 1.0
O O9 1 0.33333333 0.66666667 0.55475667 1.0
O O10 1 0.66666667 0.33333333 0.43992133 1.0
O O11 1 0.00000000 0.00000000 0.65667200 1.0
O O12 1 0.00000000 0.00000000 0.88809000 1.0
O O13 1 0.33333333 0.66666667 0.77325467 1.0
O O14 1 0.66666667 0.33333333 0.99000533 1.0
|
[
[
2.3945836375225245,
1.4641717306911446,
4.040293567387093
],
[
0.014685031356738062,
0.00897918428904601,
5.99492551618819
],
[
0.5382908153070936,
0.3291387205329639,
4.235069952679443
],
[
4.2973413804408995,
2.6276157857992706,
3.689347117298777
],
[
1.6514190781677582,
1.0097626543038285,
6.538093103740216
]
] |
[
[
3.3041871864156986,
0,
0.9830868678381843
],
[
1.5058460126468833,
2.9411019616921097,
0.9830868678381844
],
[
0,
0,
6.04428237
]
] |
[
49,
29,
8,
8,
8
] |
[
1,
1,
1
] | -1.373278
| 0
| 0.041818
| 160
| 160
|
[
"Cu",
"In",
"O"
] |
mp-996969
|
mp-996969
|
AgBiO2
|
# generated using pymatgen
data_AgBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60307000
_cell_length_b 6.72094100
_cell_length_c 6.78230976
_cell_angle_alpha 66.35265396
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiO2
_chemical_formula_sum 'Ag2 Bi2 O4'
_cell_volume 150.44953674
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.98056000 0.68200000 1
Ag Ag1 1 0.75000000 0.01944000 0.31800000 1
Bi Bi2 1 0.75000000 0.45645000 0.75314000 1
Bi Bi3 1 0.25000000 0.54355000 0.24686000 1
O O4 1 0.25000000 0.64066000 0.80526000 1
O O5 1 0.75000000 0.35934000 0.19474000 1
O O6 1 0.75000000 0.68154000 0.41209000 1
O O7 1 0.25000000 0.31846000 0.58791000 1
|
# generated using pymatgen
data_AgBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72094100
_cell_length_b 3.60307000
_cell_length_c 6.78230976
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.64734604
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiO2
_chemical_formula_sum 'Ag2 Bi2 O4'
_cell_volume 150.44953668
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01944000 0.75000000 0.68200000 1.0
Ag Ag1 1 0.98056000 0.25000000 0.31800000 1.0
Bi Bi2 1 0.54355000 0.25000000 0.75314000 1.0
Bi Bi3 1 0.45645000 0.75000000 0.24686000 1.0
O O4 1 0.35934000 0.75000000 0.80526000 1.0
O O5 1 0.64066000 0.25000000 0.19474000 1.0
O O6 1 0.31846000 0.25000000 0.41209000 1.0
O O7 1 0.68154000 0.75000000 0.58791000 1.0
|
[
[
2.7023025,
0.11968419269712674,
4.573128697992554
],
[
0.9007674999999997,
6.036910081846425,
-0.48662955154435583
],
[
0.9007674999999998,
3.346416817928148,
3.6427209136503174
],
[
2.7023025,
2.810177456615404,
0.4437782327978796
],
[
2.7023025,
2.21231058661448,
4.492810171463895
],
[
0.9007674999999998,
3.9442836879290724,
-0.406311025015698
],
[
0.9007674999999999,
1.9606290126711394,
1.9364141810066933
],
[
2.7023024999999996,
4.195965261872413,
2.1500849654415046
]
] |
[
[
3.60307,
0,
2.206244071301927e-16
],
[
-3.769826735984341e-16,
6.1565942745435525,
-2.695810613551803
],
[
0,
0,
6.78230976
]
] |
[
47,
47,
83,
83,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.150179
| 1.6681
| 0.00255
| 11
| 11
|
[
"Ag",
"Bi",
"O"
] |
mp-1219873
|
mp-1219873
|
Pr2Ga7Ni
|
# generated using pymatgen
data_Pr2Ga7Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29902400
_cell_length_b 4.29902400
_cell_length_c 10.42618500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ga7Ni
_chemical_formula_sum 'Pr2 Ga7 Ni1'
_cell_volume 192.69265736
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99783900 1
Pr Pr1 1 0.50000000 0.50000000 0.48489800 1
Ga Ga2 1 0.00000000 0.50000000 0.23230500 1
Ga Ga3 1 0.50000000 0.00000000 0.75557500 1
Ga Ga4 1 0.50000000 0.00000000 0.23230500 1
Ga Ga5 1 0.00000000 0.50000000 0.75557500 1
Ga Ga6 1 0.00000000 0.00000000 0.61806600 1
Ga Ga7 1 0.00000000 0.00000000 0.38019500 1
Ga Ga8 1 0.50000000 0.50000000 0.91042500 1
Ni Ni9 1 0.50000000 0.50000000 0.13281900 1
|
# generated using pymatgen
data_Pr2Ga7Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29902400
_cell_length_b 4.29902400
_cell_length_c 10.42618500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ga7Ni
_chemical_formula_sum 'Pr2 Ga7 Ni1'
_cell_volume 192.69265736
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99783900 1.0
Pr Pr1 1 0.50000000 0.50000000 0.48489800 1.0
Ga Ga2 1 0.00000000 0.50000000 0.23230500 1.0
Ga Ga3 1 0.50000000 0.00000000 0.75557500 1.0
Ga Ga4 1 0.50000000 0.00000000 0.23230500 1.0
Ga Ga5 1 0.00000000 0.50000000 0.75557500 1.0
Ga Ga6 1 0.00000000 0.00000000 0.61806600 1.0
Ga Ga7 1 0.00000000 0.00000000 0.38019500 1.0
Ga Ga8 1 0.50000000 0.50000000 0.91042500 1.0
Ni Ni9 1 0.50000000 0.50000000 0.13281900 1.0
|
[
[
0,
0,
10.403654014215
],
[
2.149512,
2.149512,
5.05563625413
],
[
-1.3161964952644127e-16,
2.149512,
2.422054906425
],
[
2.149512,
0,
7.8777647313750006
],
[
2.149512,
0,
2.422054906425
],
[
-1.3161964952644127e-16,
2.149512,
7.8777647313750006
],
[
0,
0,
6.444070458210001
],
[
0,
0,
3.963983406075
],
[
2.149512,
2.149512,
9.492259478625002
],
[
2.149512,
2.149512,
1.3847954655150003
]
] |
[
[
4.299024,
0,
2.6323929905288254e-16
],
[
-2.6323929905288254e-16,
4.299024,
2.6323929905288254e-16
],
[
0,
0,
10.426185
]
] |
[
59,
59,
31,
31,
31,
31,
31,
31,
31,
28
] |
[
1,
1,
1
] | -0.546845
| 0
| 0.003981
| 99
| 99
|
[
"Ga",
"Ni",
"Pr"
] |
mp-1206780
|
mp-1206780
|
Ti2Sb
|
# generated using pymatgen
data_Ti2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89233590
_cell_length_b 7.89233590
_cell_length_c 7.89233590
_cell_angle_alpha 151.11474392
_cell_angle_beta 151.11474392
_cell_angle_gamma 41.30750096
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Sb
_chemical_formula_sum 'Ti4 Sb2'
_cell_volume 114.46061048
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17010700 0.17010700 0.00000000 1
Ti Ti1 1 0.82989300 0.82989300 0.00000000 1
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1
Ti Ti3 1 0.00000000 0.50000000 0.50000000 1
Sb Sb4 1 0.35986400 0.35986400 0.00000000 1
Sb Sb5 1 0.64013600 0.64013600 0.00000000 1
|
# generated using pymatgen
data_Ti2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93686200
_cell_length_b 3.93686200
_cell_length_c 14.77017600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Sb
_chemical_formula_sum 'Ti8 Sb4'
_cell_volume 228.92122081
_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
Ti Ti0 1 0.00000000 0.00000000 0.82989300 1.0
Ti Ti1 1 0.50000000 0.50000000 0.67010700 1.0
Ti Ti2 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti4 1 0.50000000 0.50000000 0.32989300 1.0
Ti Ti5 1 0.00000000 0.00000000 0.17010700 1.0
Ti Ti6 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.64013600 1.0
Sb Sb9 1 0.50000000 0.50000000 0.85986400 1.0
Sb Sb10 1 0.50000000 0.50000000 0.14013600 1.0
Sb Sb11 1 0.00000000 0.00000000 0.35986400 1.0
|
[
[
0.6055064594122943,
0.6470959271210455,
2.3510289108933544
],
[
2.954055812641733,
3.1569563877222326,
3.577517991656536
],
[
1.6533378891928263,
3.804052314843278,
6.41949415210161
],
[
-0.12644324683418706,
1.902026157421639,
7.401388650826665
],
[
1.2809583174704504,
1.3689414822287616,
4.973638168856814
],
[
2.2786039545835766,
2.4351108326145163,
0.9549087336930769
]
] |
[
[
3.8124487657224013,
0,
-0.9818944991034391
],
[
-0.2528864936683741,
3.804052314843278,
-0.9818944983466718
],
[
0,
0,
7.892335900000001
]
] |
[
22,
22,
22,
22,
51,
51
] |
[
1,
1,
1
] | -0.532284
| 0
| 0
| 139
| 139
|
[
"Sb",
"Ti"
] |
mp-1228319
|
mp-1228319
|
Ba2TaMnO6
|
# generated using pymatgen
data_Ba2TaMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81289857
_cell_length_b 5.81289857
_cell_length_c 5.81289857
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TaMnO6
_chemical_formula_sum 'Ba2 Ta1 Mn1 O6'
_cell_volume 138.88752473
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Ta Ta2 1 0.00000000 0.00000000 0.00000000 1
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.75493500 0.24506500 0.24506500 1
O O5 1 0.24506500 0.75493500 0.75493500 1
O O6 1 0.24506500 0.24506500 0.75493500 1
O O7 1 0.75493500 0.75493500 0.24506500 1
O O8 1 0.24506500 0.75493500 0.24506500 1
O O9 1 0.75493500 0.24506500 0.75493500 1
|
# generated using pymatgen
data_Ba2TaMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22067999
_cell_length_b 8.22067999
_cell_length_c 8.22067999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TaMnO6
_chemical_formula_sum 'Ba8 Ta4 Mn4 O24'
_cell_volume 555.55009780
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Ta Ta8 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta9 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta10 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta11 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn12 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn13 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn14 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.24506500 0.00000000 1.0
O O17 1 0.00000000 0.75493500 0.00000000 1.0
O O18 1 0.74506500 0.50000000 0.00000000 1.0
O O19 1 0.75493500 0.00000000 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.74506500 1.0
O O21 1 0.00000000 0.50000000 0.25493500 1.0
O O22 1 0.00000000 0.74506500 0.50000000 1.0
O O23 1 0.00000000 0.25493500 0.50000000 1.0
O O24 1 0.74506500 0.00000000 0.50000000 1.0
O O25 1 0.75493500 0.50000000 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.24506500 1.0
O O27 1 0.00000000 0.00000000 0.75493500 1.0
O O28 1 0.50000000 0.24506500 0.50000000 1.0
O O29 1 0.50000000 0.75493500 0.50000000 1.0
O O30 1 0.24506500 0.50000000 0.50000000 1.0
O O31 1 0.25493500 0.00000000 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.24506500 1.0
O O33 1 0.50000000 0.50000000 0.75493500 1.0
O O34 1 0.50000000 0.74506500 0.00000000 1.0
O O35 1 0.50000000 0.25493500 0.00000000 1.0
O O36 1 0.24506500 0.00000000 0.00000000 1.0
O O37 1 0.25493500 0.50000000 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.74506500 1.0
O O39 1 0.50000000 0.00000000 0.25493500 1.0
|
[
[
5.034117831242235,
3.5596588557635,
8.719347854999999
],
[
1.6780392770807444,
1.186552951921165,
2.906449284999999
],
[
0,
0,
0
],
[
3.35607855416149,
2.3731059038423328,
5.812898569999999
],
[
2.5004966679563307,
3.5830814110344233,
4.3309872730570484
],
[
4.21166044036665,
1.1631303966502422,
7.294809866942948
],
[
1.6449147817511716,
1.1631303966502426,
5.812898569999999
],
[
5.067242326571809,
3.583081411034423,
5.812898569999999
],
[
2.5004966679563307,
3.5830814110344233,
7.2948098669429475
],
[
4.21166044036665,
1.1631303966502422,
4.330987273057049
]
] |
[
[
5.034117831242235,
0,
2.9064492850000003
],
[
1.678039277080745,
4.746211807684666,
2.906449285
],
[
0,
0,
5.812898569999999
]
] |
[
56,
56,
73,
25,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.049968
| 0
| 0.026624
| 225
| 225
|
[
"Ba",
"Mn",
"O",
"Ta"
] |
mp-1080173
|
mp-1080173
|
Ce(CuSn)2
|
# generated using pymatgen
data_Ce(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47163700
_cell_length_b 4.47163700
_cell_length_c 10.54021200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(CuSn)2
_chemical_formula_sum 'Ce2 Cu4 Sn4'
_cell_volume 210.75720388
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.23747000 1
Ce Ce1 1 0.50000000 0.00000000 0.76253000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
Cu Cu4 1 0.00000000 0.50000000 0.63417700 1
Cu Cu5 1 0.50000000 0.00000000 0.36582300 1
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1
Sn Sn8 1 0.00000000 0.50000000 0.87295500 1
Sn Sn9 1 0.50000000 0.00000000 0.12704500 1
|
# generated using pymatgen
data_Ce(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47163700
_cell_length_b 4.47163700
_cell_length_c 10.54021200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(CuSn)2
_chemical_formula_sum 'Ce2 Cu4 Sn4'
_cell_volume 210.75720388
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.23747000 1.0
Ce Ce1 1 0.50000000 0.00000000 0.76253000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.63417700 1.0
Cu Cu5 1 0.50000000 0.00000000 0.36582300 1.0
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn8 1 0.00000000 0.50000000 0.87295500 1.0
Sn Sn9 1 0.50000000 0.00000000 0.12704500 1.0
|
[
[
-1.3690439847497184e-16,
2.2358185,
2.50298414364
],
[
2.2358185,
0,
8.037227856360001
],
[
0,
0,
0
],
[
2.2358185,
2.2358185,
2.738087969499437e-16
],
[
-1.3690439847497184e-16,
2.2358185,
6.6843600255240005
],
[
2.2358185,
0,
3.8558519744760003
],
[
0,
0,
5.270106
],
[
2.2358185,
2.2358185,
5.270106
],
[
-1.3690439847497184e-16,
2.2358185,
9.20113076646
],
[
2.2358185,
0,
1.3390812335400002
]
] |
[
[
4.471637,
0,
2.738087969499437e-16
],
[
-2.738087969499437e-16,
4.471637,
2.738087969499437e-16
],
[
0,
0,
10.540212
]
] |
[
58,
58,
29,
29,
29,
29,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.363763
| 0
| 0.008408
| 129
| 129
|
[
"Ce",
"Cu",
"Sn"
] |
mp-1218548
|
mp-1218548
|
Sr3Sn3Au8
|
# generated using pymatgen
data_Sr3Sn3Au8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98052628
_cell_length_b 8.98052628
_cell_length_c 9.88513809
_cell_angle_alpha 57.48439117
_cell_angle_beta 57.48439117
_cell_angle_gamma 30.84029400
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Sn3Au8
_chemical_formula_sum 'Sr3 Sn3 Au8'
_cell_volume 339.26529160
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69809500 0.69809500 0.27414900 1
Sr Sr1 1 0.30190500 0.30190500 0.72585100 1
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 0.00000000 0.00000000 0.50000000 1
Sn Sn4 1 0.32912600 0.32912600 0.31775300 1
Sn Sn5 1 0.67087400 0.67087400 0.68224700 1
Au Au6 1 0.87285800 0.87285800 0.85258500 1
Au Au7 1 0.12714200 0.12714200 0.14741500 1
Au Au8 1 0.13697400 0.13697400 0.57755200 1
Au Au9 1 0.86302600 0.86302600 0.42244800 1
Au Au10 1 0.49646700 0.49646700 0.30279900 1
Au Au11 1 0.50353300 0.50353300 0.69720100 1
Au Au12 1 0.65927200 0.65927200 0.97040300 1
Au Au13 1 0.34072800 0.34072800 0.02959700 1
|
# generated using pymatgen
data_Sr3Sn3Au8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.31448999
_cell_length_b 4.77575600
_cell_length_c 9.88513809
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.89011639
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Sn3Au8
_chemical_formula_sum 'Sr6 Sn6 Au16'
_cell_volume 678.53058277
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80190500 0.50000000 0.27414900 1.0
Sr Sr1 1 0.19809500 0.50000000 0.72585100 1.0
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr3 1 0.30190500 0.00000000 0.27414900 1.0
Sr Sr4 1 0.69809500 0.00000000 0.72585100 1.0
Sr Sr5 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.67087400 0.00000000 0.31775300 1.0
Sn Sn8 1 0.32912600 0.00000000 0.68224700 1.0
Sn Sn9 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn10 1 0.17087400 0.50000000 0.31775300 1.0
Sn Sn11 1 0.82912600 0.50000000 0.68224700 1.0
Au Au12 1 0.12714200 0.00000000 0.85258500 1.0
Au Au13 1 0.87285800 0.00000000 0.14741500 1.0
Au Au14 1 0.86302600 0.00000000 0.57755200 1.0
Au Au15 1 0.13697400 0.00000000 0.42244800 1.0
Au Au16 1 0.00353300 0.50000000 0.30279900 1.0
Au Au17 1 0.99646700 0.50000000 0.69720100 1.0
Au Au18 1 0.34072800 0.00000000 0.97040300 1.0
Au Au19 1 0.65927200 0.00000000 0.02959700 1.0
Au Au20 1 0.62714200 0.50000000 0.85258500 1.0
Au Au21 1 0.37285800 0.50000000 0.14741500 1.0
Au Au22 1 0.36302600 0.50000000 0.57755200 1.0
Au Au23 1 0.63697400 0.50000000 0.42244800 1.0
Au Au24 1 0.50353300 0.00000000 0.30279900 1.0
Au Au25 1 0.49646700 0.00000000 0.69720100 1.0
Au Au26 1 0.84072800 0.50000000 0.97040300 1.0
Au Au27 1 0.15927200 0.50000000 0.02959700 1.0
|
[
[
3.709076870003083,
2.664898541765336,
4.562888048455362
],
[
2.391414609351869,
5.4188558051708675,
9.412155832448937
],
[
0,
0,
0
],
[
0.745921561632765,
4.0418771734681,
6.361381842407265
],
[
1.5526227745890435,
0.19396968555473493,
3.3925556719103755
],
[
4.547868704765909,
7.8897846613814675,
10.582488208993924
],
[
4.621967477572141,
3.2472360374099263,
10.309789504224824
],
[
1.4785240017828112,
4.836518309526275,
3.6652543766794765
],
[
0.8528037037319236,
1.2004375205200253,
5.9680336045139555
],
[
5.247687775623028,
6.883316826416175,
8.007010276390343
],
[
3.338697704295492,
5.693121422653716,
5.925959458909648
],
[
2.76179377505946,
2.3906329242824835,
8.049084421994651
],
[
4.099132347343111,
5.747977779652027,
12.233930180536436
],
[
2.0013591320118413,
2.335776567284175,
1.7411137003678605
]
] |
[
[
4.608648356089422,
0,
1.2522801960897698
],
[
1.49184312326553,
8.0837543469362,
3.616237273703991
],
[
0,
0,
9.106526411110538
]
] |
[
38,
38,
38,
50,
50,
50,
79,
79,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.556679
| 0
| 0.006828
| 12
| 12
|
[
"Au",
"Sn",
"Sr"
] |
mp-752493
|
mp-752493
|
Fe2OF3
|
# generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79496115
_cell_length_b 4.79496115
_cell_length_c 9.26327100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.21876508
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2OF3
_chemical_formula_sum 'Fe6 O3 F9'
_cell_volume 212.81823520
_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
Fe Fe0 1 0.96839100 0.96839100 0.00000000 1
Fe Fe1 1 0.01953600 0.01953600 0.33296800 1
Fe Fe2 1 0.01953600 0.01953600 0.66703200 1
Fe Fe3 1 0.49960700 0.49960700 0.83269700 1
Fe Fe4 1 0.49960700 0.49960700 0.16730300 1
Fe Fe5 1 0.47148100 0.47148100 0.50000000 1
O O6 1 0.31740900 0.31740900 0.67117500 1
O O7 1 0.31740900 0.31740900 0.32882500 1
O O8 1 0.67420200 0.67420200 0.00000000 1
F F9 1 0.79354300 0.20537700 0.16852200 1
F F10 1 0.80274500 0.21237800 0.50000000 1
F F11 1 0.79354300 0.20537700 0.83147800 1
F F12 1 0.28732200 0.28732200 0.00000000 1
F F13 1 0.70627000 0.70627000 0.33620200 1
F F14 1 0.70627000 0.70627000 0.66379800 1
F F15 1 0.20537700 0.79354300 0.83147800 1
F F16 1 0.21237800 0.80274500 0.50000000 1
F F17 1 0.20537700 0.79354300 0.16852200 1
|
# generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64853801
_cell_length_b 6.91111801
_cell_length_c 9.26327100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2OF3
_chemical_formula_sum 'Fe12 O6 F18'
_cell_volume 425.63647120
_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
Fe Fe0 1 0.96839100 0.00000000 0.00000000 1.0
Fe Fe1 1 0.01953600 0.00000000 0.33296800 1.0
Fe Fe2 1 0.01953600 0.00000000 0.66703200 1.0
Fe Fe3 1 0.49960700 0.00000000 0.83269700 1.0
Fe Fe4 1 0.49960700 0.00000000 0.16730300 1.0
Fe Fe5 1 0.47148100 0.00000000 0.50000000 1.0
Fe Fe6 1 0.46839100 0.50000000 0.00000000 1.0
Fe Fe7 1 0.51953600 0.50000000 0.33296800 1.0
Fe Fe8 1 0.51953600 0.50000000 0.66703200 1.0
Fe Fe9 1 0.99960700 0.50000000 0.83269700 1.0
Fe Fe10 1 0.99960700 0.50000000 0.16730300 1.0
Fe Fe11 1 0.97148100 0.50000000 0.50000000 1.0
O O12 1 0.31740900 0.00000000 0.67117500 1.0
O O13 1 0.31740900 0.00000000 0.32882500 1.0
O O14 1 0.67420200 0.00000000 0.00000000 1.0
O O15 1 0.81740900 0.50000000 0.67117500 1.0
O O16 1 0.81740900 0.50000000 0.32882500 1.0
O O17 1 0.17420200 0.50000000 0.00000000 1.0
F F18 1 0.49946000 0.29408300 0.16852200 1.0
F F19 1 0.50756150 0.29518350 0.50000000 1.0
F F20 1 0.49946000 0.29408300 0.83147800 1.0
F F21 1 0.28732200 0.00000000 0.00000000 1.0
F F22 1 0.70627000 0.00000000 0.33620200 1.0
F F23 1 0.70627000 0.00000000 0.66379800 1.0
F F24 1 0.49946000 0.70591700 0.83147800 1.0
F F25 1 0.50756150 0.70481650 0.50000000 1.0
F F26 1 0.49946000 0.70591700 0.16852200 1.0
F F27 1 0.99946000 0.79408300 0.16852200 1.0
F F28 1 0.00756150 0.79518350 0.50000000 1.0
F F29 1 0.99946000 0.79408300 0.83147800 1.0
F F30 1 0.78732200 0.50000000 0.00000000 1.0
F F31 1 0.20627000 0.50000000 0.33620200 1.0
F F32 1 0.20627000 0.50000000 0.66379800 1.0
F F33 1 0.99946000 0.20591700 0.83147800 1.0
F F34 1 0.00756150 0.20481650 0.50000000 1.0
F F35 1 0.99946000 0.20591700 0.16852200 1.0
|
[
[
4.463627737107351,
4.6399160232262995,
9.263271
],
[
0.09004775082805314,
0.09360413245243811,
6.178898181672
],
[
0.09004775082805314,
0.09360413245243811,
3.084372818328
],
[
2.3028504631424624,
2.3938001536734865,
1.549773028113
],
[
2.3028504631424624,
2.3938001536734865,
7.7134979718870005
],
[
2.1732086204013776,
2.259038184521292,
4.6316355
],
[
1.4630408754392668,
1.520822792669734,
3.0459950865750005
],
[
1.4630408754392668,
1.520822792669734,
6.217275913425
],
[
3.107615361577348,
3.2303487565365816,
9.263271
],
[
0.8374635599862911,
3.802155204683921,
7.702206044537999
],
[
0.8693248486073312,
3.846245357572298,
4.6316355
],
[
0.8374635599862911,
3.802155204683921,
1.5610649554619997
],
[
1.3243601486188514,
1.376664954161518,
9.263271
],
[
3.2554271589541908,
3.383998291727244,
6.148940763258
],
[
3.2554271589541908,
3.383998291727244,
3.1143302367420005
],
[
3.7668822250853116,
0.9840364409645975,
1.5610649554619997
],
[
3.8097058108841604,
1.0175807965798473,
4.6316355
],
[
3.7668822250853116,
0.9840364409645975,
7.702206044537999
]
] |
[
[
4.79496115,
0,
2.936066912191706e-16
],
[
-0.18563729516517555,
4.791366321275496,
2.936066912191706e-16
],
[
0,
0,
9.263271
]
] |
[
26,
26,
26,
26,
26,
26,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.278031
| 1.3398
| 0.078607
| 38
| 38
|
[
"F",
"Fe",
"O"
] |
mp-985699
|
mp-985699
|
CsV5S8
|
# generated using pymatgen
data_CsV5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00081555
_cell_length_b 9.00081555
_cell_length_c 8.96788203
_cell_angle_alpha 76.78435987
_cell_angle_beta 76.78435987
_cell_angle_gamma 21.55057403
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsV5S8
_chemical_formula_sum 'Cs1 V5 S8'
_cell_volume 259.54348288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
V V1 1 0.00000000 0.00000000 0.00000000 1
V V2 1 0.35126100 0.35126100 0.99397300 1
V V3 1 0.29449100 0.29449100 0.33104900 1
V V4 1 0.70550900 0.70550900 0.66895100 1
V V5 1 0.64873900 0.64873900 0.00602700 1
S S6 1 0.42798200 0.42798200 0.16767600 1
S S7 1 0.91102200 0.91102200 0.83001300 1
S S8 1 0.82969300 0.82969300 0.49176900 1
S S9 1 0.76052300 0.76052300 0.15071700 1
S S10 1 0.23947700 0.23947700 0.84928300 1
S S11 1 0.17030700 0.17030700 0.50823100 1
S S12 1 0.08897800 0.08897800 0.16998700 1
S S13 1 0.57201800 0.57201800 0.83232400 1
|
# generated using pymatgen
data_CsV5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.68422600
_cell_length_b 3.36554200
_cell_length_c 8.96788203
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.45725927
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsV5S8
_chemical_formula_sum 'Cs2 V10 S16'
_cell_volume 519.08696585
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.50000000 1.0
Cs Cs1 1 0.50000000 0.00000000 0.50000000 1.0
V V2 1 0.00000000 0.00000000 0.00000000 1.0
V V3 1 0.64873900 0.00000000 0.99397300 1.0
V V4 1 0.70550900 0.00000000 0.33104900 1.0
V V5 1 0.79449100 0.50000000 0.66895100 1.0
V V6 1 0.85126100 0.50000000 0.00602700 1.0
V V7 1 0.50000000 0.50000000 0.00000000 1.0
V V8 1 0.14873900 0.50000000 0.99397300 1.0
V V9 1 0.20550900 0.50000000 0.33104900 1.0
V V10 1 0.29449100 0.00000000 0.66895100 1.0
V V11 1 0.35126100 0.00000000 0.00602700 1.0
S S12 1 0.57201800 0.00000000 0.16767600 1.0
S S13 1 0.58897800 0.50000000 0.83001300 1.0
S S14 1 0.67030700 0.50000000 0.49176900 1.0
S S15 1 0.73947700 0.50000000 0.15071700 1.0
S S16 1 0.76052300 0.00000000 0.84928300 1.0
S S17 1 0.82969300 0.00000000 0.50823100 1.0
S S18 1 0.91102200 0.00000000 0.16998700 1.0
S S19 1 0.92798200 0.50000000 0.83232400 1.0
S S20 1 0.07201800 0.50000000 0.16767600 1.0
S S21 1 0.08897800 0.00000000 0.83001300 1.0
S S22 1 0.17030700 0.00000000 0.49176900 1.0
S S23 1 0.23947700 0.00000000 0.15071700 1.0
S S24 1 0.26052300 0.50000000 0.84928300 1.0
S S25 1 0.32969300 0.50000000 0.50823100 1.0
S S26 1 0.41102200 0.50000000 0.16998700 1.0
S S27 1 0.42798200 0.00000000 0.83232400 1.0
|
[
[
1.458009612814888,
4.360828999005129,
-1.3397102956504392
],
[
0,
0,
0
],
[
1.7570314849168363,
8.66909256525625,
0.23149884823366676
],
[
2.2033851631556343,
2.8872961585832977,
2.5768623352765063
],
[
0.7126340624741412,
5.834361839426959,
3.744532623422613
],
[
1.15898774071294,
0.0525654327540082,
6.089896110465454
],
[
1.8257822435567892,
1.4624127264743685,
0.592749414504063
],
[
-0.029676571009504393,
7.239089519902488,
-0.1559354150299766
],
[
0.371189968794969,
4.289041032023507,
1.9504160982908647
],
[
0.732952043857982,
1.3145021284861123,
3.8512933694213975
],
[
2.1830671817717944,
7.407155869524146,
2.470101589277723
],
[
2.544829256834807,
4.432616965986751,
4.370978860408255
],
[
2.94569579663928,
1.4825684781077697,
6.477330373729097
],
[
1.0902369820729865,
7.259245271535891,
5.728645544195056
]
] |
[
[
3.3062007010898964,
0,
-0.6292137027288063
],
[
-0.3901814754601203,
8.721657998010258,
-2.0502068885720743
],
[
0,
0,
9.00081555
]
] |
[
55,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.263781
| 0
| 0.051128
| 12
| 12
|
[
"Cs",
"S",
"V"
] |
mp-1225550
|
mp-1225550
|
DySbTe3
|
# generated using pymatgen
data_DySbTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.76923483
_cell_length_b 10.76923483
_cell_length_c 10.76923489
_cell_angle_alpha 23.33707589
_cell_angle_beta 23.33707589
_cell_angle_gamma 23.33707612
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySbTe3
_chemical_formula_sum 'Dy1 Sb1 Te3'
_cell_volume 172.08457561
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39764600 0.39764600 0.39764600 1
Sb Sb1 1 0.60108300 0.60108300 0.60108300 1
Te Te2 1 0.00223800 0.00223800 0.00223800 1
Te Te3 1 0.21548500 0.21548500 0.21548500 1
Te Te4 1 0.78354800 0.78354800 0.78354800 1
|
# generated using pymatgen
data_DySbTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35614598
_cell_length_b 4.35614598
_cell_length_c 31.41432396
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySbTe3
_chemical_formula_sum 'Dy3 Sb3 Te9'
_cell_volume 516.25372799
_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 0.06431267 1.0
Dy Dy1 1 0.00000000 0.00000000 0.39764600 1.0
Dy Dy2 1 0.66666667 0.33333333 0.73097933 1.0
Sb Sb3 1 0.33333333 0.66666667 0.26774967 1.0
Sb Sb4 1 0.00000000 0.00000000 0.60108300 1.0
Sb Sb5 1 0.66666667 0.33333333 0.93441633 1.0
Te Te6 1 0.00000000 0.00000000 0.00223800 1.0
Te Te7 1 0.00000000 0.00000000 0.21548500 1.0
Te Te8 1 0.66666667 0.33333333 0.11688133 1.0
Te Te9 1 0.66666667 0.33333333 0.33557133 1.0
Te Te10 1 0.66666667 0.33333333 0.54881833 1.0
Te Te11 1 0.33333333 0.66666667 0.45021467 1.0
Te Te12 1 0.33333333 0.66666667 0.66890467 1.0
Te Te13 1 0.33333333 0.66666667 0.88215167 1.0
Te Te14 1 0.00000000 0.00000000 0.78354800 1.0
|
[
[
2.5084340551486166,
1.4894312138614592,
9.392115287527087
],
[
3.7917571588068184,
2.2514291161522753,
3.178000424344224
],
[
0.014117771624567088,
0.008382699830054737,
10.700873731195047
],
[
1.3593244050580156,
0.8071251442713785,
4.187106067352404
],
[
4.942784504417467,
2.9348738545307103,
8.373723767719662
]
] |
[
[
4.266121917989143,
0,
0.8810286520346047
],
[
2.042087029538598,
3.7456210143229387,
0.8810286520346049
],
[
0,
0,
10.76923489
]
] |
[
66,
51,
52,
52,
52
] |
[
1,
1,
1
] | -0.992992
| 0.9462
| 0.029414
| 160
| 160
|
[
"Dy",
"Sb",
"Te"
] |
mp-20485
|
mp-20485
|
InSe
|
# generated using pymatgen
data_InSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08362253
_cell_length_b 4.08362253
_cell_length_c 17.55041300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000854
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSe
_chemical_formula_sum 'In4 Se4'
_cell_volume 253.45981700
_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 0.33333300 0.66666700 0.33038900 1
In In1 1 0.66666700 0.33333300 0.83038900 1
In In2 1 0.66666700 0.33333300 0.66961100 1
In In3 1 0.33333300 0.66666700 0.16961100 1
Se Se4 1 0.33333300 0.66666700 0.59679800 1
Se Se5 1 0.66666700 0.33333300 0.09679800 1
Se Se6 1 0.66666700 0.33333300 0.40320200 1
Se Se7 1 0.33333300 0.66666700 0.90320200 1
|
# generated using pymatgen
data_InSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08362253
_cell_length_b 4.08362253
_cell_length_c 17.55041300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSe
_chemical_formula_sum 'In4 Se4'
_cell_volume 253.45983918
_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 0.33333333 0.66666667 0.33038900 1.0
In In1 1 0.66666667 0.33333333 0.83038900 1.0
In In2 1 0.66666667 0.33333333 0.66961100 1.0
In In3 1 0.33333333 0.66666667 0.16961100 1.0
Se Se4 1 0.33333333 0.66666667 0.59679800 1.0
Se Se5 1 0.66666667 0.33333333 0.09679800 1.0
Se Se6 1 0.66666667 0.33333333 0.40320200 1.0
Se Se7 1 0.33333333 0.66666667 0.90320200 1.0
|
[
[
2.0418110014388007,
1.1788403342045322,
11.751949599343
],
[
-5.211987139237393e-16,
2.3576806684090648,
2.9767430993429995
],
[
-5.211987139237393e-16,
2.3576806684090648,
5.798463400657003
],
[
2.0418110014388007,
1.1788403342045322,
14.573669900657
],
[
2.0418110014388007,
1.1788403342045322,
7.076361622426
],
[
-5.211987139237393e-16,
2.3576806684090648,
15.851568122426
],
[
-5.211987139237393e-16,
2.3576806684090648,
10.474051377573998
],
[
2.0418110014388007,
1.1788403342045322,
1.6988448775740017
]
] |
[
[
4.083622002877602,
0,
1.1567959650297102e-15
],
[
-2.0418110014388025,
3.5365210026135965,
2.5004976301452583e-16
],
[
0,
0,
17.550413
]
] |
[
49,
49,
49,
49,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.742577
| 0.459
| 0.003358
| 194
| 194
|
[
"In",
"Se"
] |
mp-1221607
|
mp-1221607
|
MnRe3B2
|
# generated using pymatgen
data_MnRe3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62120934
_cell_length_b 7.99924030
_cell_length_c 4.51746795
_cell_angle_alpha 81.99062811
_cell_angle_beta 66.75199810
_cell_angle_gamma 31.25737379
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnRe3B2
_chemical_formula_sum 'Mn2 Re6 B4'
_cell_volume 135.10020827
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.41655700 0.41655700 0.58344300 1
Mn Mn1 1 0.58344300 0.58344300 0.41655700 1
Re Re2 1 0.83515800 0.83515800 0.66484200 1
Re Re3 1 0.66484200 0.66484200 0.83515800 1
Re Re4 1 0.83292600 0.16707400 0.83292600 1
Re Re5 1 0.16707400 0.83292600 0.16707400 1
Re Re6 1 0.41857700 0.08142300 0.41857700 1
Re Re7 1 0.08142300 0.41857700 0.08142300 1
B B8 1 0.12247500 0.12247500 0.87752500 1
B B9 1 0.87752500 0.87752500 0.12247500 1
B B10 1 0.12281200 0.12281200 0.37718800 1
B B11 1 0.37718800 0.37718800 0.12281200 1
|
# generated using pymatgen
data_MnRe3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48778600
_cell_length_b 7.84154599
_cell_length_c 15.35614399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnRe3B2
_chemical_formula_sum 'Mn8 Re24 B16'
_cell_volume 540.40083224
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.41655700 1.0
Mn Mn1 1 0.50000000 0.00000000 0.08344300 1.0
Mn Mn2 1 0.00000000 0.50000000 0.91655700 1.0
Mn Mn3 1 0.50000000 0.50000000 0.58344300 1.0
Mn Mn4 1 0.50000000 0.00000000 0.91655700 1.0
Mn Mn5 1 0.00000000 0.00000000 0.58344300 1.0
Mn Mn6 1 0.50000000 0.50000000 0.41655700 1.0
Mn Mn7 1 0.00000000 0.50000000 0.08344300 1.0
Re Re8 1 0.75000000 0.25000000 0.33515800 1.0
Re Re9 1 0.75000000 0.25000000 0.16484200 1.0
Re Re10 1 0.50000000 0.33292600 0.00000000 1.0
Re Re11 1 0.00000000 0.16707400 0.00000000 1.0
Re Re12 1 0.25000000 0.41857700 0.25000000 1.0
Re Re13 1 0.25000000 0.08142300 0.25000000 1.0
Re Re14 1 0.75000000 0.75000000 0.83515800 1.0
Re Re15 1 0.75000000 0.75000000 0.66484200 1.0
Re Re16 1 0.50000000 0.83292600 0.50000000 1.0
Re Re17 1 0.00000000 0.66707400 0.50000000 1.0
Re Re18 1 0.25000000 0.91857700 0.75000000 1.0
Re Re19 1 0.25000000 0.58142300 0.75000000 1.0
Re Re20 1 0.25000000 0.25000000 0.83515800 1.0
Re Re21 1 0.25000000 0.25000000 0.66484200 1.0
Re Re22 1 0.00000000 0.33292600 0.50000000 1.0
Re Re23 1 0.50000000 0.16707400 0.50000000 1.0
Re Re24 1 0.75000000 0.41857700 0.75000000 1.0
Re Re25 1 0.75000000 0.08142300 0.75000000 1.0
Re Re26 1 0.25000000 0.75000000 0.33515800 1.0
Re Re27 1 0.25000000 0.75000000 0.16484200 1.0
Re Re28 1 0.00000000 0.83292600 0.00000000 1.0
Re Re29 1 0.50000000 0.66707400 0.00000000 1.0
Re Re30 1 0.75000000 0.91857700 0.25000000 1.0
Re Re31 1 0.75000000 0.58142300 0.25000000 1.0
B B32 1 0.00000000 0.00000000 0.12247500 1.0
B B33 1 0.50000000 0.00000000 0.37752500 1.0
B B34 1 0.25000000 0.25000000 0.12281200 1.0
B B35 1 0.25000000 0.25000000 0.37718800 1.0
B B36 1 0.00000000 0.50000000 0.62247500 1.0
B B37 1 0.50000000 0.50000000 0.87752500 1.0
B B38 1 0.25000000 0.75000000 0.62281200 1.0
B B39 1 0.25000000 0.75000000 0.87718800 1.0
B B40 1 0.50000000 0.00000000 0.62247500 1.0
B B41 1 0.00000000 0.00000000 0.87752500 1.0
B B42 1 0.75000000 0.25000000 0.62281200 1.0
B B43 1 0.75000000 0.25000000 0.87718800 1.0
B B44 1 0.50000000 0.50000000 0.12247500 1.0
B B45 1 0.00000000 0.50000000 0.37752500 1.0
B B46 1 0.75000000 0.75000000 0.12281200 1.0
B B47 1 0.75000000 0.75000000 0.37718800 1.0
|
[
[
1.794361791587857,
4.3529324558299767e-16,
1.8593579483840348
],
[
2.513240269085369,
0,
7.3987658455902165
],
[
2.520627807394976,
1.960386498604483,
3.373867287114814
],
[
1.7869742548293561,
1.960386498604483,
5.884256507663425
],
[
4.307602061191524,
1.3101184554713814,
1.2588834945585294
],
[
2.1538010313694205,
2.6106545417375835,
0.6294417476802779
],
[
4.3076020609258165,
0.6384821995034916,
5.258503644262991
],
[
4.30760206197174,
3.2822907977054734,
5.258503644805127
],
[
0.5275735623809539,
4.3529324558299767e-16,
6.194008144239838
],
[
3.7800284982922725,
8.705864911659953e-16,
3.064115649734412
],
[
3.759726770555872,
1.960386498604482,
7.133203521134829
],
[
4.855477352341684,
1.9603864986044826,
3.3838037679332884
]
] |
[
[
4.307602060673225,
0,
1.258883494289878
],
[
2.1538010318877183,
3.920772997208964,
0.6294417479489282
],
[
0,
0,
7.999240299684372
]
] |
[
25,
25,
75,
75,
75,
75,
75,
75,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.227968
| 0
| 0.074441
| 22
| 22
|
[
"B",
"Mn",
"Re"
] |
mp-753226
|
mp-753226
|
SmAgO2
|
# generated using pymatgen
data_SmAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60825636
_cell_length_b 6.60825636
_cell_length_c 6.60825592
_cell_angle_alpha 32.14723751
_cell_angle_beta 32.14723751
_cell_angle_gamma 32.14724181
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAgO2
_chemical_formula_sum 'Sm1 Ag1 O2'
_cell_volume 72.61013759
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.11076200 0.11076200 0.11076200 1
O O3 1 0.88923800 0.88923800 0.88923800 1
|
# generated using pymatgen
data_SmAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65928570
_cell_length_b 3.65928570
_cell_length_c 18.78431096
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAgO2
_chemical_formula_sum 'Sm3 Ag3 O6'
_cell_volume 217.83042460
_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
Sm Sm0 1 0.33333333 0.66666667 0.16666667 1.0
Sm Sm1 1 1.00000000 1.00000000 0.50000000 1.0
Sm Sm2 1 0.66666667 0.33333333 0.83333333 1.0
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag4 1 0.66666667 0.33333333 0.33333333 1.0
Ag Ag5 1 0.33333333 0.66666667 0.66666667 1.0
O O6 1 0.00000000 0.00000000 0.11076200 1.0
O O7 1 0.66666667 0.33333333 0.22257133 1.0
O O8 1 0.66666667 0.33333333 0.44409533 1.0
O O9 1 0.33333333 0.66666667 0.55590467 1.0
O O10 1 0.33333333 0.66666667 0.77742867 1.0
O O11 1 0.00000000 0.00000000 0.88923800 1.0
|
[
[
2.5641921532908802,
1.5624382902075127,
4.317282111309194
],
[
0,
0,
0
],
[
0.568030102565609,
0.3461175797999292,
4.636862953581498
],
[
4.560354204016152,
2.778759000615097,
3.997701269036892
]
] |
[
[
3.5162321193962,
0,
1.0131541513091955
],
[
1.6121521871855606,
3.124876580415026,
1.0131541513091955
],
[
0,
0,
6.60825592
]
] |
[
62,
47,
8,
8
] |
[
1,
1,
1
] | -2.541809
| 2.6369
| 0.000526
| 166
| 166
|
[
"Sm",
"Ag",
"O"
] |
mp-1185358
|
mp-1185358
|
LiMgCd2
|
# generated using pymatgen
data_LiMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85808946
_cell_length_b 4.85808946
_cell_length_c 4.85808946
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMgCd2
_chemical_formula_sum 'Li1 Mg1 Cd2'
_cell_volume 81.07398600
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_LiMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87037600
_cell_length_b 6.87037600
_cell_length_c 6.87037600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMgCd2
_chemical_formula_sum 'Li4 Mg4 Cd8'
_cell_volume 324.29594424
_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
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd8 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd10 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd11 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd13 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.8048192574782833,
1.9833067169655116,
4.8580894599999995
],
[
0,
0,
0
],
[
1.4024096287391417,
0.9916533584827556,
2.42904473
],
[
4.2072288862174245,
2.9749600754482666,
7.287134190000001
]
] |
[
[
4.207228886217425,
0,
2.4290447300000007
],
[
1.4024096287391408,
3.9666134339310224,
2.42904473
],
[
0,
0,
4.8580894599999995
]
] |
[
3,
12,
48,
48
] |
[
1,
1,
1
] | -0.185569
| 0
| 0
| 225
| 225
|
[
"Cd",
"Li",
"Mg"
] |
mp-27839
|
mp-27839
|
K2TiCl6
|
# generated using pymatgen
data_K2TiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08954168
_cell_length_b 7.08954168
_cell_length_c 7.08954168
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TiCl6
_chemical_formula_sum 'K2 Ti1 Cl6'
_cell_volume 251.96457372
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.76471400 0.23528600 0.76471400 1
Cl Cl4 1 0.23528600 0.23528600 0.76471400 1
Cl Cl5 1 0.76471400 0.76471400 0.23528600 1
Cl Cl6 1 0.23528600 0.76471400 0.23528600 1
Cl Cl7 1 0.23528600 0.76471400 0.76471400 1
Cl Cl8 1 0.76471400 0.23528600 0.23528600 1
|
# generated using pymatgen
data_K2TiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02612599
_cell_length_b 10.02612599
_cell_length_c 10.02612599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TiCl6
_chemical_formula_sum 'K8 Ti4 Cl24'
_cell_volume 1007.85829332
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti8 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti9 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti10 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.00000000 0.50000000 0.26471400 1.0
Cl Cl13 1 0.73528600 0.50000000 0.00000000 1.0
Cl Cl14 1 0.76471400 0.00000000 0.00000000 1.0
Cl Cl15 1 0.00000000 0.50000000 0.73528600 1.0
Cl Cl16 1 0.00000000 0.76471400 0.00000000 1.0
Cl Cl17 1 0.00000000 0.23528600 0.00000000 1.0
Cl Cl18 1 0.00000000 0.00000000 0.76471400 1.0
Cl Cl19 1 0.73528600 0.00000000 0.50000000 1.0
Cl Cl20 1 0.76471400 0.50000000 0.50000000 1.0
Cl Cl21 1 0.00000000 0.00000000 0.23528600 1.0
Cl Cl22 1 0.00000000 0.26471400 0.50000000 1.0
Cl Cl23 1 0.00000000 0.73528600 0.50000000 1.0
Cl Cl24 1 0.50000000 0.50000000 0.76471400 1.0
Cl Cl25 1 0.23528600 0.50000000 0.50000000 1.0
Cl Cl26 1 0.26471400 0.00000000 0.50000000 1.0
Cl Cl27 1 0.50000000 0.50000000 0.23528600 1.0
Cl Cl28 1 0.50000000 0.76471400 0.50000000 1.0
Cl Cl29 1 0.50000000 0.23528600 0.50000000 1.0
Cl Cl30 1 0.50000000 0.00000000 0.26471400 1.0
Cl Cl31 1 0.23528600 0.00000000 0.00000000 1.0
Cl Cl32 1 0.26471400 0.50000000 0.00000000 1.0
Cl Cl33 1 0.50000000 0.00000000 0.73528600 1.0
Cl Cl34 1 0.50000000 0.26471400 0.00000000 1.0
Cl Cl35 1 0.50000000 0.73528600 0.00000000 1.0
|
[
[
6.139723196068607,
4.341439906548455,
10.63431252
],
[
2.0465743986895353,
1.447146635516151,
3.544770839999999
],
[
0,
0,
0
],
[
5.176662588128475,
1.3619733731362131,
5.212840743720479
],
[
1.9261212158802647,
1.3619733731362125,
7.089541679999999
],
[
6.260176378877878,
4.4266131689283945,
7.089541679999997
],
[
3.0096350066296678,
4.426613168928394,
8.96624261627952
],
[
5.176662588128475,
1.3619733731362131,
8.96624261627952
],
[
3.0096350066296678,
4.426613168928394,
5.21284074372048
]
] |
[
[
6.139723196068608,
0,
3.544770839999999
],
[
2.0465743986895344,
5.788586542064607,
3.5447708400000004
],
[
0,
0,
7.089541679999999
]
] |
[
19,
19,
22,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.184339
| 2.1203
| 0
| 225
| 225
|
[
"K",
"Ti",
"Cl"
] |
mp-31419
|
mp-31419
|
LaSb5O12
|
# generated using pymatgen
data_LaSb5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02748272
_cell_length_b 7.02748272
_cell_length_c 7.02748266
_cell_angle_alpha 63.43965633
_cell_angle_beta 63.43965633
_cell_angle_gamma 63.43965864
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSb5O12
_chemical_formula_sum 'La1 Sb5 O12'
_cell_volume 264.08063722
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1
Sb Sb1 1 0.00000000 0.50000000 0.50000000 1
Sb Sb2 1 0.50000000 0.00000000 0.50000000 1
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1
Sb Sb4 1 0.84699700 0.84699700 0.84699700 1
Sb Sb5 1 0.15300300 0.15300300 0.15300300 1
O O6 1 0.04867500 0.65102400 0.65102400 1
O O7 1 0.65102400 0.04867500 0.65102400 1
O O8 1 0.65102400 0.65102400 0.04867500 1
O O9 1 0.95132500 0.34897600 0.34897600 1
O O10 1 0.34897600 0.95132500 0.34897600 1
O O11 1 0.34897600 0.34897600 0.95132500 1
O O12 1 0.24193300 0.61806700 0.24193300 1
O O13 1 0.61806700 0.24193300 0.24193300 1
O O14 1 0.24193300 0.24193300 0.61806700 1
O O15 1 0.38193300 0.75806700 0.75806700 1
O O16 1 0.75806700 0.75806700 0.38193300 1
O O17 1 0.75806700 0.38193300 0.75806700 1
|
# generated using pymatgen
data_LaSb5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38962387
_cell_length_b 7.38962387
_cell_length_c 16.75261165
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSb5O12
_chemical_formula_sum 'La3 Sb15 O36'
_cell_volume 792.24192144
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333333 0.66666667 0.16666667 1.0
La La1 1 1.00000000 1.00000000 0.50000000 1.0
La La2 1 0.66666667 0.33333333 0.83333333 1.0
Sb Sb3 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb4 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb5 1 0.16666667 0.33333333 0.33333333 1.0
Sb Sb6 1 0.33333333 0.66666667 0.51366367 1.0
Sb Sb7 1 0.33333333 0.66666667 0.81966967 1.0
Sb Sb8 1 0.66666667 0.83333333 0.33333333 1.0
Sb Sb9 1 0.16666667 0.83333333 0.33333333 1.0
Sb Sb10 1 0.83333333 0.66666667 0.66666667 1.0
Sb Sb11 1 0.00000000 0.00000000 0.84699700 1.0
Sb Sb12 1 0.00000000 0.00000000 0.15300300 1.0
Sb Sb13 1 0.33333333 0.16666667 0.66666667 1.0
Sb Sb14 1 0.83333333 0.16666667 0.66666667 1.0
Sb Sb15 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb16 1 0.66666667 0.33333333 0.18033033 1.0
Sb Sb17 1 0.66666667 0.33333333 0.48633633 1.0
O O18 1 0.93176733 0.46588367 0.11690767 1.0
O O19 1 0.53411633 0.46588367 0.11690767 1.0
O O20 1 0.53411633 0.06823267 0.11690767 1.0
O O21 1 0.73489933 0.86744967 0.21642567 1.0
O O22 1 0.13255033 0.86744967 0.21642567 1.0
O O23 1 0.13255033 0.26510067 0.21642567 1.0
O O24 1 0.20795533 0.79204467 0.03397767 1.0
O O25 1 0.58408933 0.79204467 0.03397767 1.0
O O26 1 0.20795533 0.41591067 0.03397767 1.0
O O27 1 0.08257733 0.54128867 0.29935567 1.0
O O28 1 0.45871133 0.91742267 0.29935567 1.0
O O29 1 0.45871133 0.54128867 0.29935567 1.0
O O30 1 0.59843400 0.79921700 0.45024100 1.0
O O31 1 0.20078300 0.79921700 0.45024100 1.0
O O32 1 0.20078300 0.40156600 0.45024100 1.0
O O33 1 0.40156600 0.20078300 0.54975900 1.0
O O34 1 0.79921700 0.20078300 0.54975900 1.0
O O35 1 0.79921700 0.59843400 0.54975900 1.0
O O36 1 0.87462200 0.12537800 0.36731100 1.0
O O37 1 0.25075600 0.12537800 0.36731100 1.0
O O38 1 0.87462200 0.74924400 0.36731100 1.0
O O39 1 0.74924400 0.87462200 0.63268900 1.0
O O40 1 0.12537800 0.25075600 0.63268900 1.0
O O41 1 0.12537800 0.87462200 0.63268900 1.0
O O42 1 0.26510067 0.13255033 0.78357433 1.0
O O43 1 0.86744967 0.13255033 0.78357433 1.0
O O44 1 0.86744967 0.73489933 0.78357433 1.0
O O45 1 0.06823267 0.53411633 0.88309233 1.0
O O46 1 0.46588367 0.53411633 0.88309233 1.0
O O47 1 0.46588367 0.93176733 0.88309233 1.0
O O48 1 0.54128867 0.45871133 0.70064433 1.0
O O49 1 0.91742267 0.45871133 0.70064433 1.0
O O50 1 0.54128867 0.08257733 0.70064433 1.0
O O51 1 0.41591067 0.20795533 0.96602233 1.0
O O52 1 0.79204467 0.58408933 0.96602233 1.0
O O53 1 0.79204467 0.20795533 0.96602233 1.0
|
[
[
4.114018606116534,
2.9891255842846713,
6.656010701936619
],
[
5.085122300320575,
5.978251168569343,
8.22714538790493
],
[
0.971103694204041,
2.9891255842846713,
5.08487601596831
],
[
4.114018606116534,
2.9891255842846713,
3.14226937193662
],
[
1.2589143775832963,
0.9146903635446159,
2.0367792108568175
],
[
6.969122834649772,
5.063560805024728,
11.275242193016423
],
[
4.041274192376467,
5.68725979293923,
6.538318795354718
],
[
6.657650822727403,
2.086266179802654,
6.5383187953547175
],
[
2.8713875141762473,
2.0862661798026547,
8.878573134206409
],
[
4.186763019856602,
0.2909913756301129,
6.773702608518521
],
[
1.5703863895056642,
3.8919849887666875,
6.77370260851852
],
[
5.356649698056821,
3.891984988766688,
4.433448269666832
],
[
3.8730891704112977,
4.531914928603856,
8.909489781625966
],
[
5.5068732515344,
2.283291403565195,
8.909489781625968
],
[
6.237403485365886,
4.5319149286038565,
7.448128966733535
],
[
2.721163960698668,
3.6949597650041475,
4.402531622247272
],
[
1.9906337268671825,
1.4463362399654864,
5.863892437139704
],
[
4.354948041821769,
1.4463362399654858,
4.402531622247272
]
] |
[
[
6.285829823824986,
0,
3.14226937193662
],
[
1.942207388408082,
5.978251168569343,
3.1422693719366195
],
[
0,
0,
7.02748266
]
] |
[
57,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.182705
| 3.0573
| 0
| 166
| 166
|
[
"La",
"O",
"Sb"
] |
mp-1017534
|
mp-1017534
|
ZnCdSe2
|
# generated using pymatgen
data_ZnCdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21732800
_cell_length_b 4.21732800
_cell_length_c 5.99646500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCdSe2
_chemical_formula_sum 'Zn1 Cd1 Se2'
_cell_volume 106.65225976
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.00000000 0.50000000 0.72676300 1
Se Se3 1 0.50000000 0.00000000 0.27323700 1
|
# generated using pymatgen
data_ZnCdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21732800
_cell_length_b 4.21732800
_cell_length_c 5.99646500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCdSe2
_chemical_formula_sum 'Zn1 Cd1 Se2'
_cell_volume 106.65225976
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1.0
Se Se2 1 0.00000000 0.50000000 0.72676300 1.0
Se Se3 1 0.50000000 0.00000000 0.27323700 1.0
|
[
[
2.108664,
2.108664,
2.9982325000000003
],
[
0,
0,
0
],
[
-1.2911843090386273e-16,
2.108664,
4.3580088927950005
],
[
2.108664,
0,
1.6384561072050001
]
] |
[
[
4.217328,
0,
2.5823686180772545e-16
],
[
-2.5823686180772545e-16,
4.217328,
2.5823686180772545e-16
],
[
0,
0,
5.996465
]
] |
[
30,
48,
34,
34
] |
[
1,
1,
1
] | -0.890868
| 1.8588
| 0.012702
| 115
| 115
|
[
"Zn",
"Cd",
"Se"
] |
mp-1183264
|
mp-1183264
|
AcPm3
|
# generated using pymatgen
data_AcPm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50497834
_cell_length_b 7.50497834
_cell_length_c 6.12313600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000303
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcPm3
_chemical_formula_sum 'Ac2 Pm6'
_cell_volume 298.67812122
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Ac Ac1 1 0.66666700 0.33333300 0.25000000 1
Pm Pm2 1 0.16279800 0.32559600 0.25000000 1
Pm Pm3 1 0.67440400 0.83720200 0.25000000 1
Pm Pm4 1 0.16279800 0.83720200 0.25000000 1
Pm Pm5 1 0.83720200 0.67440400 0.75000000 1
Pm Pm6 1 0.32559600 0.16279800 0.75000000 1
Pm Pm7 1 0.83720200 0.16279800 0.75000000 1
|
# generated using pymatgen
data_AcPm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50497834
_cell_length_b 7.50497834
_cell_length_c 6.12313600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcPm3
_chemical_formula_sum 'Ac2 Pm6'
_cell_volume 298.67813003
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Ac Ac1 1 0.66666667 0.33333333 0.25000000 1.0
Pm Pm2 1 0.16279800 0.32559600 0.25000000 1.0
Pm Pm3 1 0.67440400 0.83720200 0.25000000 1.0
Pm Pm4 1 0.16279800 0.83720200 0.25000000 1.0
Pm Pm5 1 0.83720200 0.67440400 0.75000000 1.0
Pm Pm6 1 0.32559600 0.16279800 0.75000000 1.0
Pm Pm7 1 0.83720200 0.16279800 0.75000000 1.0
|
[
[
1.5307840000000021,
4.333001132564857,
2.291441669095381e-7
],
[
4.592352000000001,
2.1665005662824286,
3.7524892845720834
],
[
4.592352000000002,
5.441395821278345,
-1.919795686547087
],
[
4.592352000000001,
2.1162117551378814,
1.1191263554462516e-7
],
[
4.592352000000002,
5.441395821278345,
1.919796262066953
],
[
1.5307840000000004,
1.0581058775689396,
5.672285200263337
],
[
1.5307840000000017,
4.383289943709404,
3.7524894018036146
],
[
1.530784000000001,
1.0581058775689403,
1.8326932516492966
]
] |
[
[
6.123136,
0,
3.7493394515719635e-16
],
[
2.4883788762829247e-15,
6.499501698847285,
-3.752488826283749
],
[
0,
0,
7.50497834
]
] |
[
89,
89,
61,
61,
61,
61,
61,
61
] |
[
1,
1,
1
] | 0.052157
| 0
| 0.052157
| 194
| 194
|
[
"Ac",
"Pm"
] |
mp-763950
|
mp-763950
|
V3O5F
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52051271
_cell_length_b 5.52051271
_cell_length_c 7.39767213
_cell_angle_alpha 69.81940042
_cell_angle_beta 69.81940042
_cell_angle_gamma 71.83518595
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 193.80893563
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82636300 0.82636300 0.64555900 1
V V1 1 0.50000000 0.50000000 0.50000000 1
V V2 1 0.81128800 0.81128800 0.17536200 1
V V3 1 0.50000000 0.50000000 0.00000000 1
V V4 1 0.17363700 0.17363700 0.35444100 1
V V5 1 0.18871200 0.18871200 0.82463800 1
O O6 1 0.80036600 0.19963400 0.50000000 1
O O7 1 0.13574100 0.53449300 0.16351700 1
O O8 1 0.39650600 0.39650600 0.80803100 1
O O9 1 0.73757700 0.73757700 0.45759200 1
O O10 1 0.26242300 0.26242300 0.54240800 1
O O11 1 0.60349400 0.60349400 0.19196900 1
O O12 1 0.86425900 0.46550700 0.83648300 1
O O13 1 0.19963400 0.80036600 0.50000000 1
O O14 1 0.53449300 0.13574100 0.16351700 1
O O15 1 0.46550700 0.86425900 0.83648300 1
F F16 1 0.06181500 0.06181500 0.13018600 1
F F17 1 0.93818500 0.93818500 0.86981400 1
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94170200
_cell_length_b 6.47689800
_cell_length_c 7.39767213
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.21236435
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V12 O20 F4'
_cell_volume 387.61787090
_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 0.32636300 0.50000000 0.35444100 1.0
V V1 1 0.00000000 0.50000000 0.50000000 1.0
V V2 1 0.31128800 0.50000000 0.82463800 1.0
V V3 1 0.00000000 0.50000000 0.00000000 1.0
V V4 1 0.67363700 0.50000000 0.64555900 1.0
V V5 1 0.68871200 0.50000000 0.17536200 1.0
V V6 1 0.82636300 0.00000000 0.35444100 1.0
V V7 1 0.50000000 0.00000000 0.50000000 1.0
V V8 1 0.81128800 0.00000000 0.82463800 1.0
V V9 1 0.50000000 0.00000000 0.00000000 1.0
V V10 1 0.17363700 0.00000000 0.64555900 1.0
V V11 1 0.18871200 0.00000000 0.17536200 1.0
O O12 1 0.00000000 0.19963400 0.50000000 1.0
O O13 1 0.83511700 0.69937600 0.83648300 1.0
O O14 1 0.89650600 0.50000000 0.19196900 1.0
O O15 1 0.23757700 0.50000000 0.54240800 1.0
O O16 1 0.76242300 0.50000000 0.45759200 1.0
O O17 1 0.10349400 0.50000000 0.80803100 1.0
O O18 1 0.16488300 0.30062400 0.16351700 1.0
O O19 1 0.00000000 0.80036600 0.50000000 1.0
O O20 1 0.83511700 0.30062400 0.83648300 1.0
O O21 1 0.16488300 0.69937600 0.16351700 1.0
O O22 1 0.50000000 0.69963400 0.50000000 1.0
O O23 1 0.33511700 0.19937600 0.83648300 1.0
O O24 1 0.39650600 0.00000000 0.19196900 1.0
O O25 1 0.73757700 0.00000000 0.54240800 1.0
O O26 1 0.26242300 0.00000000 0.45759200 1.0
O O27 1 0.60349400 0.00000000 0.80803100 1.0
O O28 1 0.66488300 0.80062400 0.16351700 1.0
O O29 1 0.50000000 0.30036600 0.50000000 1.0
O O30 1 0.33511700 0.80062400 0.83648300 1.0
O O31 1 0.66488300 0.19937600 0.16351700 1.0
F F32 1 0.56181500 0.50000000 0.86981400 1.0
F F33 1 0.43818500 0.50000000 0.13018600 1.0
F F34 1 0.06181500 0.00000000 0.86981400 1.0
F F35 1 0.93818500 0.00000000 0.13018600 1.0
|
[
[
1.096556589541803,
0.877923050262169,
3.283410773138485
],
[
3.157612114761839,
2.528041403220999,
5.603304771868798
],
[
1.1917585948018716,
0.9541434985692818,
6.81919374716019
],
[
3.157612114761839,
2.528041403220999,
1.9044687068687984
],
[
5.218667639981875,
4.178159756179829,
7.923198770599112
],
[
5.123465634721806,
4.101939307872716,
4.387415796577407
],
[
4.3734910984449185,
1.0093660349812412,
5.603304771868798
],
[
3.3918128988081597,
4.369765070212755,
8.720524710776884
],
[
3.8111999311721627,
3.0513156371909074,
3.718794596690127
],
[
1.657260087984292,
1.3268324183149283,
5.012109327614302
],
[
4.657964141539385,
3.7292503881270695,
6.194500216123296
],
[
2.5040242983515153,
2.0047671692510907,
7.487814947047469
],
[
2.923411330715518,
0.6863177362292433,
2.4860848329607133
],
[
1.9417331310787593,
4.046716771460757,
5.603304771868798
],
[
5.005957563988623,
2.3536419389783956,
8.720524710776884
],
[
1.3092666655350542,
2.7024408674636025,
2.4860848329607133
],
[
5.924848643775673,
4.743541047761787,
10.008086733591227
],
[
0.390375585748005,
0.3125417586802108,
1.198522810146369
]
] |
[
[
5.181607812815346,
0,
1.9044687068687984
],
[
1.1336164167083318,
5.0560828064419985,
1.9044687068687984
],
[
0,
0,
7.39767213
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.559126
| 0
| 0.047852
| 12
| 12
|
[
"F",
"O",
"V"
] |
mp-999121
|
mp-999121
|
TbTlTe2
|
# generated using pymatgen
data_TbTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63394790
_cell_length_b 8.63394790
_cell_length_c 8.63394765
_cell_angle_alpha 29.95413454
_cell_angle_beta 29.95413454
_cell_angle_gamma 29.95413492
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTlTe2
_chemical_formula_sum 'Tb1 Tl1 Te2'
_cell_volume 142.12162790
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
Te Te2 1 0.73784600 0.73784600 0.73784600 1
Te Te3 1 0.26215400 0.26215400 0.26215400 1
|
# generated using pymatgen
data_TbTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46258394
_cell_length_b 4.46258394
_cell_length_c 24.72168134
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTlTe2
_chemical_formula_sum 'Tb3 Tl3 Te6'
_cell_volume 426.36488761
_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
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.66666667 0.33333333 0.33333333 1.0
Tb Tb2 1 0.33333333 0.66666667 0.66666667 1.0
Tl Tl3 1 0.33333333 0.66666667 0.16666667 1.0
Tl Tl4 1 1.00000000 1.00000000 0.50000000 1.0
Tl Tl5 1 0.66666667 0.33333333 0.83333333 1.0
Te Te6 1 0.66666667 0.33333333 0.07117933 1.0
Te Te7 1 0.00000000 0.00000000 0.26215400 1.0
Te Te8 1 0.33333333 0.66666667 0.40451267 1.0
Te Te9 1 0.66666667 0.33333333 0.59548733 1.0
Te Te10 1 0.00000000 0.00000000 0.73784600 1.0
Te Te11 1 0.33333333 0.66666667 0.92882067 1.0
|
[
[
0,
0,
0
],
[
3.156109050747731,
1.9091675782497493,
5.470249902889419
],
[
4.6574448773160215,
2.817343321882529,
8.492152018647094
],
[
1.6547732241794417,
1.0009918346169695,
2.4483477871317456
]
] |
[
[
4.31098702968717,
0,
1.1532760778894187
],
[
2.001231071808293,
3.8183351564994985,
1.1532760778894189
],
[
0,
0,
8.63394765
]
] |
[
65,
81,
52,
52
] |
[
1,
1,
1
] | -1.268002
| 0.8322
| 0
| 166
| 166
|
[
"Tb",
"Tl",
"Te"
] |
mp-1227030
|
mp-1227030
|
CaSmAl4
|
# generated using pymatgen
data_CaSmAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64997976
_cell_length_b 5.64997976
_cell_length_c 5.64997976
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSmAl4
_chemical_formula_sum 'Ca1 Sm1 Al4'
_cell_volume 127.53391087
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.62500000 0.62500000 0.12500000 1
Al Al3 1 0.62500000 0.12500000 0.62500000 1
Al Al4 1 0.12500000 0.62500000 0.62500000 1
Al Al5 1 0.62500000 0.62500000 0.62500000 1
|
# generated using pymatgen
data_CaSmAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99027800
_cell_length_b 7.99027800
_cell_length_c 7.99027800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSmAl4
_chemical_formula_sum 'Ca4 Sm4 Al16'
_cell_volume 510.13564421
_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 0.75000000 0.25000000 0.25000000 1.0
Ca Ca1 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca2 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca3 1 0.25000000 0.75000000 0.25000000 1.0
Sm Sm4 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm6 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm7 1 0.50000000 0.50000000 0.00000000 1.0
Al Al8 1 0.62500000 0.12500000 0.87500000 1.0
Al Al9 1 0.87500000 0.87500000 0.37500000 1.0
Al Al10 1 0.87500000 0.12500000 0.62500000 1.0
Al Al11 1 0.62500000 0.87500000 0.12500000 1.0
Al Al12 1 0.62500000 0.62500000 0.37500000 1.0
Al Al13 1 0.87500000 0.37500000 0.87500000 1.0
Al Al14 1 0.87500000 0.62500000 0.12500000 1.0
Al Al15 1 0.62500000 0.37500000 0.62500000 1.0
Al Al16 1 0.12500000 0.12500000 0.37500000 1.0
Al Al17 1 0.37500000 0.87500000 0.87500000 1.0
Al Al18 1 0.37500000 0.12500000 0.12500000 1.0
Al Al19 1 0.12500000 0.87500000 0.62500000 1.0
Al Al20 1 0.12500000 0.62500000 0.87500000 1.0
Al Al21 1 0.37500000 0.37500000 0.37500000 1.0
Al Al22 1 0.37500000 0.62500000 0.62500000 1.0
Al Al23 1 0.12500000 0.37500000 0.12500000 1.0
|
[
[
4.893026003027906,
3.4598918672631402,
8.474969640000001
],
[
0,
0,
0
],
[
3.262017335351937,
4.036540511806997,
5.649979760000001
],
[
2.446513001513953,
1.7299459336315703,
4.237484820000001
],
[
2.446513001513953,
1.7299459336315703,
7.0624747
],
[
4.893026003027905,
1.72994593363157,
5.64997976
]
] |
[
[
4.893026003027906,
0,
2.8249898800000004
],
[
1.6310086676759687,
4.613189156350854,
2.8249898800000004
],
[
0,
0,
5.64997976
]
] |
[
20,
62,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.404437
| 0
| 0.01679
| 216
| 216
|
[
"Al",
"Ca",
"Sm"
] |
mp-976181
|
mp-976181
|
NaBH4
|
# generated using pymatgen
data_NaBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28701729
_cell_length_b 4.28701729
_cell_length_c 4.28701729
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBH4
_chemical_formula_sum 'Na1 B1 H4'
_cell_volume 55.71225134
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.50000000 0.50000000 0.50000000 1
H H2 1 0.61687700 0.14936800 0.61687700 1
H H3 1 0.61687700 0.61687700 0.61687700 1
H H4 1 0.61687700 0.61687700 0.14936800 1
H H5 1 0.14936800 0.61687700 0.61687700 1
|
# generated using pymatgen
data_NaBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06275799
_cell_length_b 6.06275799
_cell_length_c 6.06275799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBH4
_chemical_formula_sum 'Na4 B4 H16'
_cell_volume 222.84900467
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
B B4 1 0.00000000 0.00000000 0.50000000 1.0
B B5 1 0.00000000 0.50000000 0.00000000 1.0
B B6 1 0.50000000 0.00000000 0.00000000 1.0
B B7 1 0.50000000 0.50000000 0.50000000 1.0
H H8 1 0.88312267 0.88312267 0.38312267 1.0
H H9 1 0.61687733 0.88312267 0.11687733 1.0
H H10 1 0.61687733 0.11687733 0.88312267 1.0
H H11 1 0.88312267 0.11687733 0.61687733 1.0
H H12 1 0.88312267 0.38312267 0.88312267 1.0
H H13 1 0.61687733 0.38312267 0.61687733 1.0
H H14 1 0.61687733 0.61687733 0.38312267 1.0
H H15 1 0.88312267 0.61687733 0.11687733 1.0
H H16 1 0.38312267 0.88312267 0.88312267 1.0
H H17 1 0.11687733 0.88312267 0.61687733 1.0
H H18 1 0.11687733 0.11687733 0.38312267 1.0
H H19 1 0.38312267 0.11687733 0.11687733 1.0
H H20 1 0.38312267 0.38312267 0.38312267 1.0
H H21 1 0.11687733 0.38312267 0.11687733 1.0
H H22 1 0.11687733 0.61687733 0.88312267 1.0
H H23 1 0.38312267 0.61687733 0.61687733 1.0
|
[
[
0,
0,
0
],
[
2.4751105864020797,
1.7501674798315237,
4.28701729
],
[
1.8965398737223687,
1.341058830750985,
3.2849077068846952
],
[
3.632244586429743,
1.3410588307509856,
4.2870172900000005
],
[
2.475108111291494,
2.977496927408096,
4.2870172900000005
],
[
1.8965398737223687,
1.341058830750985,
5.289126873115305
]
] |
[
[
3.7126658796031204,
0,
2.143508645
],
[
1.23755529320104,
3.5003349596630455,
2.1435086450000003
],
[
0,
0,
4.28701729
]
] |
[
11,
5,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.428719
| 6.5906
| 0.011445
| 216
| 216
|
[
"Na",
"B",
"H"
] |
mp-12504
|
mp-12504
|
CeZnPt
|
# generated using pymatgen
data_CeZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34376400
_cell_length_b 6.95261200
_cell_length_c 8.12430700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZnPt
_chemical_formula_sum 'Ce4 Zn4 Pt4'
_cell_volume 245.35817996
_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 0.75000000 0.46534400 0.80661200 1
Ce Ce1 1 0.25000000 0.03465600 0.30661200 1
Ce Ce2 1 0.75000000 0.96534400 0.69338800 1
Ce Ce3 1 0.25000000 0.53465600 0.19338800 1
Zn Zn4 1 0.25000000 0.64615800 0.56540900 1
Zn Zn5 1 0.25000000 0.14615800 0.93459100 1
Zn Zn6 1 0.75000000 0.35384200 0.43459100 1
Zn Zn7 1 0.75000000 0.85384200 0.06540900 1
Pt Pt8 1 0.25000000 0.75467600 0.88668900 1
Pt Pt9 1 0.25000000 0.25467600 0.61331100 1
Pt Pt10 1 0.75000000 0.74532400 0.38668900 1
Pt Pt11 1 0.75000000 0.24532400 0.11331100 1
|
# generated using pymatgen
data_CeZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34376400
_cell_length_b 6.95261200
_cell_length_c 8.12430700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZnPt
_chemical_formula_sum 'Ce4 Zn4 Pt4'
_cell_volume 245.35817996
_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 0.75000000 0.46534400 0.19338800 1.0
Ce Ce1 1 0.25000000 0.03465600 0.69338800 1.0
Ce Ce2 1 0.75000000 0.96534400 0.30661200 1.0
Ce Ce3 1 0.25000000 0.53465600 0.80661200 1.0
Zn Zn4 1 0.25000000 0.64615800 0.43459100 1.0
Zn Zn5 1 0.25000000 0.14615800 0.06540900 1.0
Zn Zn6 1 0.75000000 0.35384200 0.56540900 1.0
Zn Zn7 1 0.75000000 0.85384200 0.93459100 1.0
Pt Pt8 1 0.25000000 0.75467600 0.11331100 1.0
Pt Pt9 1 0.25000000 0.25467600 0.38668900 1.0
Pt Pt10 1 0.75000000 0.74532400 0.61331100 1.0
Pt Pt11 1 0.75000000 0.24532400 0.88668900 1.0
|
[
[
3.257823,
3.235356278528,
6.553163517884
],
[
1.085941,
0.240949721472,
2.4910100178840002
],
[
3.2578229999999997,
6.711662278528,
5.633296982116001
],
[
1.0859409999999998,
3.717255721472,
1.5711434821160004
],
[
1.0859409999999998,
4.492485864696,
4.593556296563
],
[
1.085941,
1.016179864696,
7.592904203437
],
[
3.257823,
2.460126135304,
3.5307507034370005
],
[
3.2578229999999997,
5.936432135304,
0.5314027965630005
],
[
1.0859409999999998,
5.246969413712001,
7.2037336495229995
],
[
1.085941,
1.770663413712,
4.982726850477
],
[
3.2578229999999997,
5.181948586288,
3.1415801495230005
],
[
3.257823,
1.705642586288,
0.9205733504770003
]
] |
[
[
4.343764,
0,
2.659788339425752e-16
],
[
-4.257247015756739e-16,
6.952612,
4.257247015756739e-16
],
[
0,
0,
8.124307
]
] |
[
58,
58,
58,
58,
30,
30,
30,
30,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.867384
| 0
| 0
| 62
| 62
|
[
"Ce",
"Pt",
"Zn"
] |
mp-1025425
|
mp-1025425
|
Co3H
|
# generated using pymatgen
data_Co3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.54547164
_cell_length_b 2.54547164
_cell_length_c 12.28570200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999062
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3H
_chemical_formula_sum 'Co6 H2'
_cell_volume 68.93934851
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.33333300 0.66666700 0.08889800 1
Co Co1 1 0.66666700 0.33333300 0.58889800 1
Co Co2 1 0.33333300 0.66666700 0.41110200 1
Co Co3 1 0.66666700 0.33333300 0.91110200 1
Co Co4 1 0.33333300 0.66666700 0.75000000 1
Co Co5 1 0.66666700 0.33333300 0.25000000 1
H H6 1 0.00000000 0.00000000 0.00000000 1
H H7 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Co3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.54547164
_cell_length_b 2.54547164
_cell_length_c 12.28570200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3H
_chemical_formula_sum 'Co6 H2'
_cell_volume 68.93934204
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.33333333 0.66666667 0.08889800 1.0
Co Co1 1 0.66666667 0.33333333 0.58889800 1.0
Co Co2 1 0.33333333 0.66666667 0.41110200 1.0
Co Co3 1 0.66666667 0.33333333 0.91110200 1.0
Co Co4 1 0.33333333 0.66666667 0.75000000 1.0
Co Co5 1 0.66666667 0.33333333 0.25000000 1.0
H H6 1 0.00000000 0.00000000 0.00000000 1.0
H H7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.2727360004467627,
0.7348143335572802,
11.193527663604002
],
[
-9.42013874643553e-17,
1.4696286671145606,
5.050676663603999
],
[
1.2727360004467627,
0.7348143335572802,
7.235025336396
],
[
-9.42013874643553e-17,
1.4696286671145606,
1.0921743363960008
],
[
1.2727360004467627,
0.7348143335572802,
3.0714255000000006
],
[
-9.42013874643553e-17,
1.4696286671145606,
9.2142765
],
[
0,
0,
0
],
[
0,
0,
6.142851
]
] |
[
[
2.545472000893525,
0,
7.21073531696805e-16
],
[
-1.2727360004467627,
2.2044430006718407,
1.558651848123182e-16
],
[
0,
0,
12.285702
]
] |
[
27,
27,
27,
27,
27,
27,
1,
1
] |
[
1,
1,
1
] | -0.041173
| 0
| 0
| 194
| 194
|
[
"Co",
"H"
] |
mp-1018804
|
mp-1018804
|
MnS2
|
# generated using pymatgen
data_MnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25803300
_cell_length_b 4.68157300
_cell_length_c 5.55288100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnS2
_chemical_formula_sum 'Mn2 S4'
_cell_volume 84.69653534
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.50000000 0.69813800 0.13161800 1
S S3 1 0.50000000 0.30186200 0.86838200 1
S S4 1 0.00000000 0.19813800 0.36838200 1
S S5 1 0.00000000 0.80186200 0.63161800 1
|
# generated using pymatgen
data_MnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25803300
_cell_length_b 4.68157300
_cell_length_c 5.55288100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnS2
_chemical_formula_sum 'Mn2 S4'
_cell_volume 84.69653534
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.50000000 0.69813800 0.13161800 1.0
S S3 1 0.50000000 0.30186200 0.86838200 1.0
S S4 1 0.00000000 0.19813800 0.36838200 1.0
S S5 1 0.00000000 0.80186200 0.63161800 1.0
|
[
[
1.6290164999999999,
2.3407865,
2.7764405000000005
],
[
0,
0,
0
],
[
1.6290164999999999,
3.268384011074,
0.7308590914580004
],
[
1.6290165,
1.413188988926,
4.822021908542
],
[
-5.679896614169129e-17,
0.9275975110740001,
2.045581408542
],
[
-2.298647033295423e-16,
3.753975488926,
3.5072995914580005
]
] |
[
[
3.258033,
0,
1.9949698424832244e-16
],
[
-2.866636694712336e-16,
4.681573,
2.866636694712336e-16
],
[
0,
0,
5.552881
]
] |
[
25,
25,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.856375
| 0
| 0.033145
| 58
| 58
|
[
"Mn",
"S"
] |
mp-1113280
|
mp-1113280
|
Cs2AlInCl6
|
# generated using pymatgen
data_Cs2AlInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69190191
_cell_length_b 7.69190191
_cell_length_c 7.69190191
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AlInCl6
_chemical_formula_sum 'Cs2 Al1 In1 Cl6'
_cell_volume 321.80012905
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.78297300 0.21702700 0.21702700 1
Cl Cl5 1 0.21702700 0.21702700 0.78297300 1
Cl Cl6 1 0.21702700 0.78297300 0.78297300 1
Cl Cl7 1 0.21702700 0.78297300 0.21702700 1
Cl Cl8 1 0.78297300 0.21702700 0.78297300 1
Cl Cl9 1 0.78297300 0.78297300 0.21702700 1
|
# generated using pymatgen
data_Cs2AlInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.87799200
_cell_length_b 10.87799200
_cell_length_c 10.87799200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AlInCl6
_chemical_formula_sum 'Cs8 Al4 In4 Cl24'
_cell_volume 1287.20051677
_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
Al Al8 1 0.00000000 0.00000000 0.00000000 1.0
Al Al9 1 0.00000000 0.50000000 0.50000000 1.0
Al Al10 1 0.50000000 0.00000000 0.50000000 1.0
Al Al11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.21702700 0.00000000 1.0
Cl Cl17 1 0.71702700 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.78297300 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.71702700 1.0
Cl Cl20 1 0.00000000 0.50000000 0.28297300 1.0
Cl Cl21 1 0.78297300 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.71702700 0.50000000 1.0
Cl Cl23 1 0.71702700 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.28297300 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.21702700 1.0
Cl Cl26 1 0.00000000 0.00000000 0.78297300 1.0
Cl Cl27 1 0.78297300 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.21702700 0.50000000 1.0
Cl Cl29 1 0.21702700 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.78297300 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.21702700 1.0
Cl Cl32 1 0.50000000 0.50000000 0.78297300 1.0
Cl Cl33 1 0.28297300 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.71702700 0.00000000 1.0
Cl Cl35 1 0.21702700 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.28297300 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.71702700 1.0
Cl Cl38 1 0.50000000 0.00000000 0.28297300 1.0
Cl Cl39 1 0.28297300 0.50000000 0.00000000 1.0
|
[
[
2.220460819159349,
1.5701029025866131,
3.8459509550000006
],
[
6.6613824574780445,
4.710308707759834,
11.537852865000001
],
[
0,
0,
0
],
[
4.440921638318697,
3.1402058051732236,
7.69190191
],
[
3.1842607195587402,
4.917392719787787,
5.51530135082157
],
[
1.927599800798784,
1.3630188905586582,
7.69190191
],
[
5.697582557078652,
1.3630188905586582,
9.86850246917843
],
[
3.184260719558739,
4.917392719787787,
9.868502469178429
],
[
5.697582557078654,
1.3630188905586582,
5.515301350821571
],
[
6.9542434758386085,
4.917392719787787,
7.691901910000001
]
] |
[
[
6.6613824574780445,
0,
3.845950955000001
],
[
2.220460819159348,
6.2804116103464445,
3.8459509550000006
],
[
0,
0,
7.6919019099999995
]
] |
[
55,
55,
13,
49,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.963209
| 3.1453
| 0.046392
| 225
| 225
|
[
"Al",
"Cl",
"Cs",
"In"
] |
mp-1212191
|
mp-1212191
|
HfNiAs
|
# generated using pymatgen
data_HfNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86170400
_cell_length_b 6.45593100
_cell_length_c 7.28926500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNiAs
_chemical_formula_sum 'Hf4 Ni4 As4'
_cell_volume 181.72789718
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.25000000 0.48844000 0.18890600 1
Hf Hf1 1 0.75000000 0.51156000 0.81109400 1
Hf Hf2 1 0.75000000 0.01156000 0.68890600 1
Hf Hf3 1 0.25000000 0.98844000 0.31109400 1
Ni Ni4 1 0.25000000 0.82917600 0.92252500 1
Ni Ni5 1 0.75000000 0.17082400 0.07747500 1
Ni Ni6 1 0.75000000 0.67082400 0.42252500 1
Ni Ni7 1 0.25000000 0.32917600 0.57747500 1
As As8 1 0.25000000 0.71455600 0.60312100 1
As As9 1 0.75000000 0.28544400 0.39687900 1
As As10 1 0.75000000 0.78544400 0.10312100 1
As As11 1 0.25000000 0.21455600 0.89687900 1
|
# generated using pymatgen
data_HfNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86170400
_cell_length_b 6.45593100
_cell_length_c 7.28926500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNiAs
_chemical_formula_sum 'Hf4 Ni4 As4'
_cell_volume 181.72789718
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.25000000 0.48844000 0.81109400 1.0
Hf Hf1 1 0.75000000 0.51156000 0.18890600 1.0
Hf Hf2 1 0.75000000 0.01156000 0.31109400 1.0
Hf Hf3 1 0.25000000 0.98844000 0.68890600 1.0
Ni Ni4 1 0.25000000 0.82917600 0.07747500 1.0
Ni Ni5 1 0.75000000 0.17082400 0.92252500 1.0
Ni Ni6 1 0.75000000 0.67082400 0.57747500 1.0
Ni Ni7 1 0.25000000 0.32917600 0.42252500 1.0
As As8 1 0.25000000 0.71455600 0.39687900 1.0
As As9 1 0.75000000 0.28544400 0.60312100 1.0
As As10 1 0.75000000 0.78544400 0.89687900 1.0
As As11 1 0.25000000 0.21455600 0.10312100 1.0
|
[
[
0.9654259999999998,
3.15333493764,
1.3769858940900002
],
[
2.896278,
3.3025960623599997,
5.912279105910001
],
[
2.896278,
0.07463056236,
5.021618394090001
],
[
0.9654259999999996,
6.381300437639999,
2.2676466059100004
],
[
0.9654259999999997,
5.353103042856,
6.724529194125001
],
[
2.896278,
1.102827957144,
0.5647358058750003
],
[
2.8962779999999997,
4.330793457144,
3.0798966941250003
],
[
0.9654259999999999,
2.125137542856,
4.209368305875
],
[
0.9654259999999997,
4.613124231635999,
4.396308796065001
],
[
2.896278,
1.8428067683639997,
2.8929562039350003
],
[
2.8962779999999997,
5.070772268364,
0.7516762960650005
],
[
0.9654259999999999,
1.385158731636,
6.5375887039350005
]
] |
[
[
3.861704,
0,
2.364611721427265e-16
],
[
-3.9531176173330854e-16,
6.455931,
3.9531176173330854e-16
],
[
0,
0,
7.289265
]
] |
[
72,
72,
72,
72,
28,
28,
28,
28,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.794992
| 0
| 0
| 62
| 62
|
[
"As",
"Hf",
"Ni"
] |
mp-1205298
|
mp-1205298
|
Tb2Si3
|
# generated using pymatgen
data_Tb2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95573900
_cell_length_b 4.14650400
_cell_length_c 12.47707062
_cell_angle_alpha 99.56491632
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Si3
_chemical_formula_sum 'Tb4 Si6'
_cell_volume 201.80987590
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.43009900 0.86019800 1
Tb Tb1 1 0.25000000 0.56990100 0.13980200 1
Tb Tb2 1 0.75000000 0.70304700 0.40609500 1
Tb Tb3 1 0.25000000 0.29695300 0.59390500 1
Si Si4 1 0.75000000 0.02452800 0.04905600 1
Si Si5 1 0.25000000 0.97547200 0.95094400 1
Si Si6 1 0.75000000 0.11868900 0.23737800 1
Si Si7 1 0.25000000 0.88131100 0.76262200 1
Si Si8 1 0.75000000 0.82374400 0.64748900 1
Si Si9 1 0.25000000 0.17625600 0.35251100 1
|
# generated using pymatgen
data_Tb2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14650400
_cell_length_b 24.60722800
_cell_length_c 3.95573900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Si3
_chemical_formula_sum 'Tb8 Si12'
_cell_volume 403.61975173
_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 0.43009900 0.75000000 1.0
Tb Tb1 1 0.50000000 0.06990100 0.25000000 1.0
Tb Tb2 1 0.50000000 0.20304750 0.75000000 1.0
Tb Tb3 1 0.00000000 0.29695250 0.25000000 1.0
Tb Tb4 1 0.50000000 0.93009900 0.75000000 1.0
Tb Tb5 1 0.00000000 0.56990100 0.25000000 1.0
Tb Tb6 1 0.00000000 0.70304750 0.75000000 1.0
Tb Tb7 1 0.50000000 0.79695250 0.25000000 1.0
Si Si8 1 0.00000000 0.02452800 0.75000000 1.0
Si Si9 1 0.50000000 0.47547200 0.25000000 1.0
Si Si10 1 0.00000000 0.11868900 0.75000000 1.0
Si Si11 1 0.50000000 0.38131100 0.25000000 1.0
Si Si12 1 0.50000000 0.32374450 0.75000000 1.0
Si Si13 1 0.00000000 0.17625550 0.25000000 1.0
Si Si14 1 0.50000000 0.52452800 0.75000000 1.0
Si Si15 1 0.00000000 0.97547200 0.25000000 1.0
Si Si16 1 0.50000000 0.61868900 0.75000000 1.0
Si Si17 1 0.00000000 0.88131100 0.25000000 1.0
Si Si18 1 0.00000000 0.82374450 0.75000000 1.0
Si Si19 1 0.50000000 0.67625550 0.25000000 1.0
|
[
[
2.96680425,
1.7586142414062427,
10.43641139469531
],
[
0.9889347499999999,
2.3302449314963742,
1.3516555343231975
],
[
2.96680425,
2.874660174931666,
4.5824740154954355
],
[
0.9889347499999999,
1.2141989979709509,
7.205592913523073
],
[
2.96680425,
0.1002915377929554,
0.5951752938023261
],
[
0.9889347499999998,
3.9885676351096615,
11.192891635216183
],
[
2.96680425,
0.4853026063726387,
2.8800049105554577
],
[
0.9889347499999998,
3.6035565665299782,
8.90806201846305
],
[
2.96680425,
3.3681732105234934,
7.511203322249322
],
[
0.98893475,
0.7206859623791236,
4.2768636067691865
]
] |
[
[
3.955739,
0,
2.422191552306176e-16
],
[
-2.503704149129742e-16,
4.088859172902617,
-0.689003690981491
],
[
0,
0,
12.47707062
]
] |
[
65,
65,
65,
65,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.6407
| 0
| 0
| 63
| 63
|
[
"Si",
"Tb"
] |
mp-1070955
|
mp-1070955
|
SmSiNi4
|
# generated using pymatgen
data_SmSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87147085
_cell_length_b 4.87147085
_cell_length_c 3.94805400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.30464813
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSiNi4
_chemical_formula_sum 'Sm1 Si1 Ni4'
_cell_volume 83.99039163
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.50000000 0.50000000 0.50000000 1
Ni Ni2 1 0.34351400 0.65648600 0.00000000 1
Ni Ni3 1 0.65648600 0.34351400 0.00000000 1
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_SmSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14098800
_cell_length_b 8.27618000
_cell_length_c 3.94805400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSiNi4
_chemical_formula_sum 'Sm2 Si2 Ni8'
_cell_volume 167.98078319
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.00000000 1.0
Si Si2 1 0.50000000 0.00000000 0.50000000 1.0
Si Si3 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.15648600 0.00000000 1.0
Ni Ni5 1 0.50000000 0.84351400 0.00000000 1.0
Ni Ni6 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni7 1 0.25000000 0.25000000 0.50000000 1.0
Ni Ni8 1 0.00000000 0.65648600 0.00000000 1.0
Ni Ni9 1 0.00000000 0.34351400 0.00000000 1.0
Ni Ni10 1 0.75000000 0.25000000 0.50000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9740269999999998,
2.183516198704799,
1.3563540880325329
],
[
-1.755467278657514e-16,
2.8668956304458377,
0.25622096480605044
],
[
3.948054,
1.5001367669637604,
2.456487211259015
],
[
1.974027,
0,
2.435735425
],
[
1.9740269999999998,
2.183516198704799,
3.7920895130325327
]
] |
[
[
3.948054,
0,
2.4174858469804524e-16
],
[
-2.674036123630228e-16,
4.367032397409598,
-2.158762673934934
],
[
0,
0,
4.87147085
]
] |
[
62,
14,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.575327
| 0
| 0
| 65
| 65
|
[
"Ni",
"Si",
"Sm"
] |
mp-8324
|
mp-8324
|
Dy2S2O
|
# generated using pymatgen
data_Dy2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91332900
_cell_length_b 6.88150900
_cell_length_c 8.29044347
_cell_angle_alpha 80.68421003
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2S2O
_chemical_formula_sum 'Dy8 S8 O4'
_cell_volume 389.20885700
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.05379800 0.25005600 0.86177900 1
Dy Dy1 1 0.55379800 0.24994400 0.13822100 1
Dy Dy2 1 0.94620200 0.74994400 0.13822100 1
Dy Dy3 1 0.44620200 0.75005600 0.86177900 1
Dy Dy4 1 0.14336500 0.32131800 0.42374900 1
Dy Dy5 1 0.64336500 0.17868200 0.57625100 1
Dy Dy6 1 0.85663500 0.67868200 0.57625100 1
Dy Dy7 1 0.35663500 0.82131800 0.42374900 1
S S8 1 0.72310500 0.03009900 0.92431800 1
S S9 1 0.63436900 0.57623600 0.31982400 1
S S10 1 0.36563100 0.42376400 0.68017600 1
S S11 1 0.86563100 0.07623600 0.31982400 1
S S12 1 0.22310500 0.46990100 0.07568200 1
S S13 1 0.27689500 0.96990100 0.07568200 1
S S14 1 0.77689500 0.53009900 0.92431800 1
S S15 1 0.13436900 0.92376400 0.68017600 1
O O16 1 0.08719600 0.64953200 0.38294500 1
O O17 1 0.41280400 0.14953200 0.38294500 1
O O18 1 0.91280400 0.35046800 0.61705500 1
O O19 1 0.58719600 0.85046800 0.61705500 1
|
# generated using pymatgen
data_Dy2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88150900
_cell_length_b 6.91332900
_cell_length_c 8.29044347
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.31578997
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2S2O
_chemical_formula_sum 'Dy8 S8 O4'
_cell_volume 389.20885685
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25005600 0.05379800 0.13822100 1.0
Dy Dy1 1 0.24994400 0.55379800 0.86177900 1.0
Dy Dy2 1 0.74994400 0.94620200 0.86177900 1.0
Dy Dy3 1 0.75005600 0.44620200 0.13822100 1.0
Dy Dy4 1 0.32131800 0.14336500 0.57625100 1.0
Dy Dy5 1 0.17868200 0.64336500 0.42374900 1.0
Dy Dy6 1 0.67868200 0.85663500 0.42374900 1.0
Dy Dy7 1 0.82131800 0.35663500 0.57625100 1.0
S S8 1 0.03009900 0.72310500 0.07568200 1.0
S S9 1 0.57623600 0.63436900 0.68017600 1.0
S S10 1 0.42376400 0.36563100 0.31982400 1.0
S S11 1 0.07623600 0.86563100 0.68017600 1.0
S S12 1 0.46990100 0.22310500 0.92431800 1.0
S S13 1 0.96990100 0.27689500 0.92431800 1.0
S S14 1 0.53009900 0.77689500 0.07568200 1.0
S S15 1 0.92376400 0.13436900 0.31982400 1.0
O O16 1 0.64953200 0.08719600 0.61705500 1.0
O O17 1 0.14953200 0.41280400 0.61705500 1.0
O O18 1 0.35046800 0.91280400 0.38294500 1.0
O O19 1 0.85046800 0.58719600 0.38294500 1.0
|
[
[
1.6980677224947365,
0.371923273542,
0.8673635972489622
],
[
1.6973071585213888,
3.828587773542,
6.866105055874202
],
[
5.092682039537515,
6.541405726458,
6.3091302389973665
],
[
5.093442603510862,
3.084741226458,
0.3103887803721267
],
[
2.181990132036679,
0.9911294120849999,
4.419444271612508
],
[
1.2133847489794467,
4.447793912084999,
3.3140243815106567
],
[
4.608759629995573,
5.922199587915,
2.7570495646338213
],
[
5.577365013052804,
2.4655350879149998,
3.8624694547356726
],
[
0.20439477708740844,
4.999062766545,
0.5939085726701897
],
[
3.9130744798744153,
4.385601604401,
4.99706279649504
],
[
2.877675282157835,
2.527727395599,
2.17943103975129
],
[
0.5176995988582903,
5.984391895599001,
5.554037613371876
],
[
3.1909801039287164,
1.542398266545,
7.139560080452975
],
[
6.586354984944843,
1.914266233455,
6.5825852635761395
],
[
3.599769658103534,
5.370930733455,
0.036933755793352924
],
[
6.273050163173961,
0.9289371044010001,
1.6224562228744532
],
[
4.4108092744323315,
0.6028146354839999,
4.392113661869561
],
[
1.0154343934162062,
2.853849864516,
4.949088478746397
],
[
2.379940487599918,
6.310514364516001,
2.784380174376768
],
[
5.775315368616045,
4.0594791354840005,
2.2274053574999324
]
] |
[
[
6.790749762032251,
0,
-1.1139496337536714
],
[
-4.233193115651286e-16,
6.913329,
4.233193115651286e-16
],
[
0,
0,
8.29044347
]
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.971812
| 2.586
| 0.007844
| 14
| 14
|
[
"Dy",
"O",
"S"
] |
mp-5853
|
mp-5853
|
LiSi2N3
|
# generated using pymatgen
data_LiSi2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34706893
_cell_length_b 5.34706893
_cell_length_c 4.81172800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.25033350
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSi2N3
_chemical_formula_sum 'Li2 Si4 N6'
_cell_volume 118.83988155
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65946700 0.65946700 0.99922600 1
Li Li1 1 0.34053300 0.34053300 0.49922600 1
Si Si2 1 0.32894300 0.99747900 0.98694300 1
Si Si3 1 0.67105700 0.00252100 0.48694300 1
Si Si4 1 0.00252100 0.67105700 0.48694300 1
Si Si5 1 0.99747900 0.32894300 0.98694300 1
N N6 1 0.33772900 0.94094900 0.62542600 1
N N7 1 0.66227100 0.05905100 0.12542600 1
N N8 1 0.27432100 0.27432100 0.06575800 1
N N9 1 0.72567900 0.72567900 0.56575800 1
N N10 1 0.94094900 0.33772900 0.62542600 1
N N11 1 0.05905100 0.66227100 0.12542600 1
|
# generated using pymatgen
data_LiSi2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32682400
_cell_length_b 9.27305401
_cell_length_c 4.81172800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSi2N3
_chemical_formula_sum 'Li4 Si8 N12'
_cell_volume 237.67976343
_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 0.65946700 0.00000000 0.49922600 1.0
Li Li1 1 0.34053300 0.00000000 0.99922600 1.0
Li Li2 1 0.15946700 0.50000000 0.49922600 1.0
Li Li3 1 0.84053300 0.50000000 0.99922600 1.0
Si Si4 1 0.66321100 0.66573200 0.48694300 1.0
Si Si5 1 0.83678900 0.83426800 0.98694300 1.0
Si Si6 1 0.33678900 0.66573200 0.98694300 1.0
Si Si7 1 0.16321100 0.83426800 0.48694300 1.0
Si Si8 1 0.16321100 0.16573200 0.48694300 1.0
Si Si9 1 0.33678900 0.33426800 0.98694300 1.0
Si Si10 1 0.83678900 0.16573200 0.98694300 1.0
Si Si11 1 0.66321100 0.33426800 0.48694300 1.0
N N12 1 0.63933900 0.69839000 0.12542600 1.0
N N13 1 0.86066100 0.80161000 0.62542600 1.0
N N14 1 0.27432100 0.00000000 0.56575800 1.0
N N15 1 0.72567900 0.00000000 0.06575800 1.0
N N16 1 0.13933900 0.80161000 0.12542600 1.0
N N17 1 0.36066100 0.69839000 0.62542600 1.0
N N18 1 0.13933900 0.19839000 0.12542600 1.0
N N19 1 0.36066100 0.30161000 0.62542600 1.0
N N20 1 0.77432100 0.50000000 0.56575800 1.0
N N21 1 0.22567900 0.50000000 0.06575800 1.0
N N22 1 0.63933900 0.30161000 0.12542600 1.0
N N23 1 0.86066100 0.19839000 0.62542600 1.0
|
[
[
0.0037242774720008544,
1.5729124980503741,
4.443523232480306
],
[
2.4095882774720008,
3.046059813151108,
3.597286763495669
],
[
0.06282673249600058,
3.0995937022379327,
1.7941738377381098
],
[
2.4686907324960004,
1.5193786089635495,
0.8995672282378652
],
[
2.4686907324960017,
4.607327882004943,
0.9280692497076597
],
[
0.06282673249599939,
0.011644429196539427,
1.7656718162683145
],
[
1.8023482038720007,
3.0590114115117166,
1.4682368221195452
],
[
4.208212203872001,
1.5599608996897656,
1.2255042438564299
],
[
4.495318390176001,
3.3518912078203797,
3.4216046189629106
],
[
2.0894543901760003,
1.2670811033811025,
4.619205377013064
],
[
1.8023482038719996,
0.27275493394875905,
1.9649283463469167
],
[
4.208212203872002,
4.3462173772527235,
0.7288127196290581
]
] |
[
[
4.811728,
0,
2.9463336467838476e-16
],
[
1.768405281187626e-15,
4.618972311201482,
-2.6533278640240243
],
[
0,
0,
5.34706893
]
] |
[
3,
3,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.324883
| 5.0687
| 0
| 36
| 36
|
[
"Li",
"Si",
"N"
] |
mp-1024999
|
mp-1024999
|
HoCr2Si2C
|
# generated using pymatgen
data_HoCr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96108900
_cell_length_b 3.96108900
_cell_length_c 5.21765800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCr2Si2C
_chemical_formula_sum 'Ho1 Cr2 Si2 C1'
_cell_volume 81.86623355
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1
Cr Cr1 1 0.00000000 0.50000000 0.00000000 1
Cr Cr2 1 0.50000000 0.00000000 0.00000000 1
Si Si3 1 0.50000000 0.50000000 0.27076400 1
Si Si4 1 0.50000000 0.50000000 0.72923600 1
C C5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_HoCr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96108900
_cell_length_b 3.96108900
_cell_length_c 5.21765800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCr2Si2C
_chemical_formula_sum 'Ho1 Cr2 Si2 C1'
_cell_volume 81.86623355
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr1 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr2 1 0.50000000 0.00000000 0.00000000 1.0
Si Si3 1 0.50000000 0.50000000 0.27076400 1.0
Si Si4 1 0.50000000 0.50000000 0.72923600 1.0
C C5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
2.608829
],
[
-1.2127337412469476e-16,
1.9805445,
1.2127337412469476e-16
],
[
1.9805445,
0,
1.2127337412469476e-16
],
[
1.9805444999999997,
1.9805445,
1.4127539507120004
],
[
1.9805444999999997,
1.9805445,
3.8049040492880004
],
[
0,
0,
0
]
] |
[
[
3.961089,
0,
2.425467482493895e-16
],
[
-2.425467482493895e-16,
3.961089,
2.425467482493895e-16
],
[
0,
0,
5.217658
]
] |
[
67,
24,
24,
14,
14,
6
] |
[
1,
1,
1
] | -0.434312
| 0
| 0
| 123
| 123
|
[
"Ho",
"Cr",
"Si",
"C"
] |
mp-1018711
|
mp-1018711
|
GdZnIn
|
# generated using pymatgen
data_GdZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72405916
_cell_length_b 4.72405916
_cell_length_c 7.32275900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998825
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdZnIn
_chemical_formula_sum 'Gd2 Zn2 In2'
_cell_volume 141.52595038
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.50000000 1
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.33333300 0.66666700 0.75000000 1
Zn Zn3 1 0.66666700 0.33333300 0.25000000 1
In In4 1 0.33333300 0.66666700 0.25000000 1
In In5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_GdZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72405916
_cell_length_b 4.72405916
_cell_length_c 7.32275900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdZnIn
_chemical_formula_sum 'Gd2 Zn2 In2'
_cell_volume 141.52593357
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn2 1 0.33333333 0.66666667 0.75000000 1.0
Zn Zn3 1 0.66666667 0.33333333 0.25000000 1.0
In In4 1 0.33333333 0.66666667 0.25000000 1.0
In In5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
3.6613795
],
[
0,
0,
0
],
[
2.362029999499246,
1.3637183331141813,
1.8306897500000008
],
[
-5.448996808950129e-16,
2.7274366662283636,
5.49206925
],
[
2.362029999499246,
1.3637183331141813,
5.492069250000001
],
[
-5.448996808950129e-16,
2.7274366662283636,
1.8306897500000006
]
] |
[
[
4.7240599989984915,
0,
1.3382172839574414e-15
],
[
-2.3620299994992466,
4.091154999342545,
2.892651964638367e-16
],
[
0,
0,
7.322759
]
] |
[
64,
64,
30,
30,
49,
49
] |
[
1,
1,
1
] | -0.446467
| 0
| 0
| 194
| 194
|
[
"Gd",
"In",
"Zn"
] |
mp-1246413
|
mp-1246413
|
MgV3CrS8
|
# generated using pymatgen
data_MgV3CrS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96194620
_cell_length_b 7.07710193
_cell_length_c 6.96371915
_cell_angle_alpha 60.46589820
_cell_angle_beta 59.95113777
_cell_angle_gamma 60.47660504
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV3CrS8
_chemical_formula_sum 'Mg1 V3 Cr1 S8'
_cell_volume 244.23421296
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12846200 0.11389800 0.12913700 1
V V1 1 0.51655900 0.51035800 0.51624300 1
V V2 1 0.51639700 0.51062300 0.95635500 1
V V3 1 0.95664600 0.51051500 0.51617900 1
Cr Cr4 1 0.50455600 0.98640500 0.50488700 1
S S5 1 0.74739300 0.74705300 0.74765200 1
S S6 1 0.26245200 0.26749400 0.70749400 1
S S7 1 0.26576000 0.70259300 0.26565700 1
S S8 1 0.70765900 0.26733700 0.26241000 1
S S9 1 0.75112000 0.24691600 0.75108900 1
S S10 1 0.25812400 0.74720000 0.74739400 1
S S11 1 0.26257300 0.26732400 0.26248100 1
S S12 1 0.74731400 0.74727900 0.25800600 1
|
# generated using pymatgen
data_MgV3CrS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96070447
_cell_length_b 6.96070447
_cell_length_c 17.45980809
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV3CrS8
_chemical_formula_sum 'Mg3 V9 Cr3 S24'
_cell_volume 732.61615072
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666667 0.33333333 0.20487133 1.0
Mg Mg1 1 0.33333333 0.66666667 0.53820467 1.0
Mg Mg2 1 0.00000000 0.00000000 0.87153800 1.0
V V3 1 0.70617633 0.85308817 0.33702467 1.0
V V4 1 0.14691183 0.85308817 0.33702467 1.0
V V5 1 0.14691183 0.29382367 0.33702467 1.0
V V6 1 0.37284300 0.18642150 0.67035800 1.0
V V7 1 0.81357850 0.18642150 0.67035800 1.0
V V8 1 0.81357850 0.62715700 0.67035800 1.0
V V9 1 0.03950967 0.51975483 0.00369133 1.0
V V10 1 0.48024517 0.51975483 0.00369133 1.0
V V11 1 0.48024517 0.96049033 0.00369133 1.0
Cr Cr12 1 0.00000000 0.00000000 0.49570700 1.0
Cr Cr13 1 0.66666667 0.33333333 0.82904033 1.0
Cr Cr14 1 0.33333333 0.66666667 0.16237367 1.0
S S15 1 0.32621600 0.16310800 0.41592300 1.0
S S16 1 0.48144450 0.51855550 0.25607000 1.0
S S17 1 0.33333333 0.66666667 0.40110300 1.0
S S18 1 0.48144450 0.96288900 0.25607000 1.0
S S19 1 0.00000000 0.00000000 0.24921067 1.0
S S20 1 0.83689200 0.67378400 0.41592300 1.0
S S21 1 0.03711100 0.51855550 0.25607000 1.0
S S22 1 0.83689200 0.16310800 0.41592300 1.0
S S23 1 0.99288267 0.49644133 0.74925633 1.0
S S24 1 0.14811117 0.85188883 0.58940333 1.0
S S25 1 0.00000000 0.00000000 0.73443633 1.0
S S26 1 0.14811117 0.29622233 0.58940333 1.0
S S27 1 0.66666667 0.33333333 0.58254400 1.0
S S28 1 0.50355867 0.00711733 0.74925633 1.0
S S29 1 0.70377767 0.85188883 0.58940333 1.0
S S30 1 0.50355867 0.49644133 0.74925633 1.0
S S31 1 0.65954933 0.82977467 0.08258967 1.0
S S32 1 0.81477783 0.18522217 0.92273667 1.0
S S33 1 0.66666667 0.33333333 0.06776967 1.0
S S34 1 0.81477783 0.62955567 0.92273667 1.0
S S35 1 0.33333333 0.66666667 0.91587733 1.0
S S36 1 0.17022533 0.34045067 0.08258967 1.0
S S37 1 0.37044433 0.18522217 0.92273667 1.0
S S38 1 0.17022533 0.82977467 0.08258967 1.0
|
[
[
3.9821575486784497,
3.5841042022601446,
7.097363659999843
],
[
1.9855773864554929,
2.6051779605833607,
3.553256563528648
],
[
2.8950582846134827,
0.09480580420869034,
5.058641289378317
],
[
0.22822946294075172,
0.09500539537544425,
3.552271914024557
],
[
2.992525071646951,
0.023677214981923524,
1.7778629675627409
],
[
6.0233893227195505,
4.322015556172948,
3.4822072786942515
],
[
8.951249441651152,
4.348578289165677,
8.516969707187132
],
[
8.924132911889188,
4.368138223507681,
5.41755237212319
],
[
6.254390181287538,
4.348772177727667,
6.993978513247941
],
[
7.047197220154721,
1.4306409702770118,
8.741030873522329
],
[
3.9834951630259603,
1.410151511358406,
3.4805641486780656
],
[
4.038394724445416,
1.1839862064010118,
6.994025721233837
],
[
1.0200386281054317,
1.410830121325372,
1.8050555066733784
]
] |
[
[
6.057382503887495,
0,
3.4230928249908565
],
[
3.9936191105629604,
5.7026047644325395,
0.00043830588998073277
],
[
0,
0,
7.0704691093253595
]
] |
[
12,
23,
23,
23,
24,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.205308
| 0
| 0.047284
| 160
| 160
|
[
"Cr",
"Mg",
"S",
"V"
] |
mp-19959
|
mp-19959
|
LuTiGe
|
# generated using pymatgen
data_LuTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00991300
_cell_length_b 4.00991300
_cell_length_c 7.51118600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTiGe
_chemical_formula_sum 'Lu2 Ti2 Ge2'
_cell_volume 120.77538120
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.50000000 0.34191400 1
Lu Lu1 1 0.50000000 0.00000000 0.65808600 1
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
Ge Ge4 1 0.50000000 0.00000000 0.25292200 1
Ge Ge5 1 0.00000000 0.50000000 0.74707800 1
|
# generated using pymatgen
data_LuTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00991300
_cell_length_b 4.00991300
_cell_length_c 7.51118600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTiGe
_chemical_formula_sum 'Lu2 Ti2 Ge2'
_cell_volume 120.77538120
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.50000000 0.34191400 1.0
Lu Lu1 1 0.50000000 0.00000000 0.65808600 1.0
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge4 1 0.50000000 0.00000000 0.25292200 1.0
Ge Ge5 1 0.00000000 0.50000000 0.74707800 1.0
|
[
[
-1.22768178007734e-16,
2.0049565,
2.568179650004
],
[
2.0049565,
0,
4.943006349996
],
[
2.0049565,
2.0049565,
2.45536356015468e-16
],
[
0,
0,
0
],
[
2.0049565,
0,
1.899744185492
],
[
-1.22768178007734e-16,
2.0049565,
5.611441814508001
]
] |
[
[
4.009913,
0,
2.45536356015468e-16
],
[
-2.45536356015468e-16,
4.009913,
2.45536356015468e-16
],
[
0,
0,
7.511186
]
] |
[
71,
71,
22,
22,
32,
32
] |
[
1,
1,
1
] | -0.697976
| 0
| 0
| 129
| 129
|
[
"Ge",
"Lu",
"Ti"
] |
mp-1227269
|
mp-1227269
|
CeTl2InSe4
|
# generated using pymatgen
data_CeTl2InSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75753981
_cell_length_b 6.75753981
_cell_length_c 6.75753981
_cell_angle_alpha 66.01542902
_cell_angle_beta 72.73721393
_cell_angle_gamma 107.26278607
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTl2InSe4
_chemical_formula_sum 'Ce1 Tl2 In1 Se4'
_cell_volume 236.42939686
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Tl Tl1 1 0.00000000 0.25000000 0.75000000 1
Tl Tl2 1 0.00000000 0.75000000 0.25000000 1
In In3 1 0.50000000 0.75000000 0.75000000 1
Se Se4 1 0.50000000 0.34299200 0.78907500 1
Se Se5 1 0.50000000 0.71092500 0.15700800 1
Se Se6 1 0.13206700 0.78907500 0.71092500 1
Se Se7 1 0.86793300 0.15700800 0.34299200 1
|
# generated using pymatgen
data_CeTl2InSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01414200
_cell_length_b 8.01414200
_cell_length_c 7.36236600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTl2InSe4
_chemical_formula_sum 'Ce2 Tl4 In2 Se8'
_cell_volume 472.85879380
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.00000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Se Se8 1 0.81603350 0.18396650 0.72304150 1.0
Se Se9 1 0.68396650 0.31603350 0.22304150 1.0
Se Se10 1 0.31603350 0.31603350 0.77695850 1.0
Se Se11 1 0.18396650 0.18396650 0.27695850 1.0
Se Se12 1 0.31603350 0.68396650 0.22304150 1.0
Se Se13 1 0.18396650 0.81603350 0.72304150 1.0
Se Se14 1 0.81603350 0.81603350 0.27695850 1.0
Se Se15 1 0.68396650 0.68396650 0.77695850 1.0
|
[
[
-1.0114249370887394,
4.066335199729156,
1.3734382809949919
],
[
2.215144036234339,
4.0663351997291555,
-3.0079974358984525
],
[
0.7383813454114461,
1.3554450665763846,
5.754873998033848
],
[
3.9649503187345236,
1.3554450665763853,
1.3734382811404044
],
[
4.080359323022333,
1.5673011304822742,
-1.2696002801826354
],
[
-1.2860791693787446,
3.5621530092048705,
4.232719772653147
],
[
1.637551699324625,
4.57051739025344,
0.2626510039147858
],
[
1.4752189103233546,
1.1435890026704965,
2.267982627885495
]
] |
[
[
6.453137946646156,
0,
-2.0053316237868897
],
[
-3.4996125650003713,
5.421780266305541,
-2.005331624077714
],
[
0,
0,
6.75753981
]
] |
[
58,
81,
81,
49,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.055602
| 0
| 0.066404
| 121
| 121
|
[
"Ce",
"In",
"Se",
"Tl"
] |
mp-571342
|
mp-571342
|
TiGa2
|
# generated using pymatgen
data_TiGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.53285164
_cell_length_b 12.53285164
_cell_length_c 12.53285164
_cell_angle_alpha 161.93558453
_cell_angle_beta 161.93558453
_cell_angle_gamma 25.65504499
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGa2
_chemical_formula_sum 'Ti4 Ga8'
_cell_volume 189.22365261
_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
Ti Ti0 1 0.32610200 0.82610200 0.50000000 1
Ti Ti1 1 0.17389800 0.67389800 0.50000000 1
Ti Ti2 1 0.57610200 0.57610200 0.00000000 1
Ti Ti3 1 0.42389800 0.42389800 0.00000000 1
Ga Ga4 1 0.08823100 0.08823100 0.00000000 1
Ga Ga5 1 0.66176900 0.16176900 0.50000000 1
Ga Ga6 1 0.91176900 0.91176900 0.00000000 1
Ga Ga7 1 0.83823100 0.33823100 0.50000000 1
Ga Ga8 1 0.75036400 0.75036400 0.00000000 1
Ga Ga9 1 0.50036400 0.00036400 0.50000000 1
Ga Ga10 1 0.99963600 0.49963600 0.50000000 1
Ga Ga11 1 0.24963600 0.24963600 0.00000000 1
|
# generated using pymatgen
data_TiGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93505600
_cell_length_b 3.93505600
_cell_length_c 24.44013399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGa2
_chemical_formula_sum 'Ti8 Ga16'
_cell_volume 378.44730483
_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
Ti Ti0 1 0.00000000 0.50000000 0.67389800 1.0
Ti Ti1 1 0.00000000 0.50000000 0.82610200 1.0
Ti Ti2 1 0.50000000 0.50000000 0.92389800 1.0
Ti Ti3 1 0.00000000 0.00000000 0.57610200 1.0
Ti Ti4 1 0.50000000 0.00000000 0.17389800 1.0
Ti Ti5 1 0.50000000 0.00000000 0.32610200 1.0
Ti Ti6 1 0.00000000 0.00000000 0.42389800 1.0
Ti Ti7 1 0.50000000 0.50000000 0.07610200 1.0
Ga Ga8 1 0.00000000 0.00000000 0.91176900 1.0
Ga Ga9 1 0.50000000 0.00000000 0.83823100 1.0
Ga Ga10 1 0.50000000 0.50000000 0.58823100 1.0
Ga Ga11 1 0.50000000 0.00000000 0.66176900 1.0
Ga Ga12 1 0.50000000 0.50000000 0.74963600 1.0
Ga Ga13 1 0.50000000 0.00000000 0.99963600 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50036400 1.0
Ga Ga15 1 0.00000000 0.00000000 0.75036400 1.0
Ga Ga16 1 0.50000000 0.50000000 0.41176900 1.0
Ga Ga17 1 0.00000000 0.50000000 0.33823100 1.0
Ga Ga18 1 0.00000000 0.00000000 0.08823100 1.0
Ga Ga19 1 0.00000000 0.50000000 0.16176900 1.0
Ga Ga20 1 0.00000000 0.00000000 0.24963600 1.0
Ga Ga21 1 0.00000000 0.50000000 0.49963600 1.0
Ga Ga22 1 0.00000000 0.50000000 0.00036400 1.0
Ga Ga23 1 0.50000000 0.50000000 0.25036400 1.0
|
[
[
1.186194633159621,
3.2094239460523015,
7.462186895067652
],
[
0.6096364115885398,
2.6181081493529295,
3.8351386125192866
],
[
2.182310218939997,
2.238168596818096,
1.19576107499224
],
[
1.605751997368915,
1.6468528001187246,
10.101564432443876
],
[
0.3342245174071516,
0.3427793228731326,
2.102560359895436
],
[
2.5559221765276803,
0.6284760263610728,
3.54610239374721
],
[
3.453837698901761,
3.542242074063689,
9.19476514754068
],
[
3.224371211341983,
1.3140346721073375,
7.751223113538081
],
[
2.84242551687842,
2.915180195491101,
5.348455405058753
],
[
1.9445099945043403,
0.0014141477884850185,
-0.300207348734717
],
[
3.835783393365323,
1.941096550679926,
11.59753285602001
],
[
0.9456366994304916,
0.9698412014457203,
5.948870102377363
]
] |
[
[
3.8862622797152073,
0,
-0.6177630664327676
],
[
-0.09820006340629522,
3.8850213969368212,
-0.6177630661311196
],
[
0,
0,
12.532851640000002
]
] |
[
22,
22,
22,
22,
31,
31,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.437706
| 0
| 0
| 141
| 141
|
[
"Ti",
"Ga"
] |
mp-5072
|
mp-5072
|
Rb2HgO2
|
# generated using pymatgen
data_Rb2HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80863328
_cell_length_b 7.80863328
_cell_length_c 7.80863328
_cell_angle_alpha 148.49530270
_cell_angle_beta 148.49530270
_cell_angle_gamma 45.15472827
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2HgO2
_chemical_formula_sum 'Rb2 Hg1 O2'
_cell_volume 129.60818381
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66655300 0.66655300 0.00000000 1
Rb Rb1 1 0.33344700 0.33344700 0.00000000 1
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.86100900 0.86100900 0.00000000 1
O O4 1 0.13899100 0.13899100 0.00000000 1
|
# generated using pymatgen
data_Rb2HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23977400
_cell_length_b 4.23977400
_cell_length_c 14.42039000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2HgO2
_chemical_formula_sum 'Rb4 Hg2 O4'
_cell_volume 259.21636753
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.83344700 1.0
Rb Rb1 1 0.00000000 0.00000000 0.66655300 1.0
Rb Rb2 1 0.00000000 0.00000000 0.33344700 1.0
Rb Rb3 1 0.50000000 0.50000000 0.16655300 1.0
Hg Hg4 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.50000000 0.63899100 1.0
O O7 1 0.00000000 0.00000000 0.86100900 1.0
O O8 1 0.00000000 0.00000000 0.13899100 1.0
O O9 1 0.50000000 0.50000000 0.36100900 1.0
|
[
[
2.503489890092887,
2.711276807367586,
1.0666796866296755
],
[
1.252385321770066,
1.3563319309736803,
4.4399267316834
],
[
0,
0,
0
],
[
3.2338423602909097,
3.5022477321904764,
3.6559079374048435
],
[
0.5220328515720438,
0.565361006150791,
1.8506984809082327
]
] |
[
[
4.080545509080414,
0,
-1.1510134305066242
],
[
-0.32467029721746093,
4.067608738341267,
-1.1510134311802993
],
[
0,
0,
7.80863328
]
] |
[
37,
37,
80,
8,
8
] |
[
1,
1,
1
] | -1.304797
| 2.03
| 0
| 139
| 139
|
[
"Rb",
"Hg",
"O"
] |
mp-30571
|
mp-30571
|
Tl2Au
|
# generated using pymatgen
data_Tl2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01487469
_cell_length_b 6.01487469
_cell_length_c 6.01487469
_cell_angle_alpha 103.26744526
_cell_angle_beta 103.26744526
_cell_angle_gamma 122.75218168
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Au
_chemical_formula_sum 'Tl4 Au2'
_cell_volume 160.64695329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15486900 0.65486900 0.80973700 1
Tl Tl1 1 0.34513100 0.15486900 0.50000000 1
Tl Tl2 1 0.65486900 0.84513100 0.50000000 1
Tl Tl3 1 0.84513100 0.34513100 0.19026300 1
Au Au4 1 0.25000000 0.25000000 0.00000000 1
Au Au5 1 0.75000000 0.75000000 0.00000000 1
|
# generated using pymatgen
data_Tl2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46670200
_cell_length_b 7.46670200
_cell_length_c 5.76295000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Au
_chemical_formula_sum 'Tl8 Au4'
_cell_volume 321.29390638
_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
Tl Tl0 1 0.15486850 0.65486850 0.50000000 1.0
Tl Tl1 1 0.15486850 0.34513150 0.00000000 1.0
Tl Tl2 1 0.84513150 0.65486850 0.00000000 1.0
Tl Tl3 1 0.84513150 0.34513150 0.50000000 1.0
Tl Tl4 1 0.65486850 0.15486850 0.00000000 1.0
Tl Tl5 1 0.65486850 0.84513150 0.50000000 1.0
Tl Tl6 1 0.34513150 0.15486850 0.50000000 1.0
Tl Tl7 1 0.34513150 0.84513150 0.00000000 1.0
Au Au8 1 0.00000000 0.00000000 0.75000000 1.0
Au Au9 1 0.00000000 0.00000000 0.25000000 1.0
Au Au10 1 0.50000000 0.50000000 0.25000000 1.0
Au Au11 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
6.323277990670122,
4.275213473553169,
6.458424241065055
],
[
4.5773887546889,
2.639877808197704,
3.6425539382956784
],
[
3.0105417989651553,
2.639877808197704,
6.513503370521419
],
[
1.2646525629839342,
1.0045421428422396,
3.697633067752041
],
[
1.2646550921454132,
8.271808046985143e-17,
0.6901971030650904
],
[
3.7939652764362397,
2.972433919383408e-16,
2.070591309195272
]
] |
[
[
5.0586203685816535,
0,
2.760788412260362
],
[
2.5293101850724025,
5.279755616395408,
1.3803942065567345
],
[
0,
0,
6.01487469
]
] |
[
81,
81,
81,
81,
79,
79
] |
[
1,
1,
1
] | -0.038165
| 0
| 0
| 140
| 140
|
[
"Tl",
"Au"
] |
mp-1113565
|
mp-1113565
|
Cs2InAgI6
|
# generated using pymatgen
data_Cs2InAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50542826
_cell_length_b 8.50542826
_cell_length_c 8.50542826
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2InAgI6
_chemical_formula_sum 'Cs2 In1 Ag1 I6'
_cell_volume 435.08444793
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
I I4 1 0.75196800 0.24803200 0.24803200 1
I I5 1 0.24803200 0.24803200 0.75196800 1
I I6 1 0.24803200 0.75196800 0.75196800 1
I I7 1 0.24803200 0.75196800 0.24803200 1
I I8 1 0.75196800 0.24803200 0.75196800 1
I I9 1 0.75196800 0.75196800 0.24803200 1
|
# generated using pymatgen
data_Cs2InAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.02849200
_cell_length_b 12.02849200
_cell_length_c 12.02849200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2InAgI6
_chemical_formula_sum 'Cs8 In4 Ag4 I24'
_cell_volume 1740.33779132
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
In In8 1 0.00000000 0.00000000 0.00000000 1.0
In In9 1 0.00000000 0.50000000 0.50000000 1.0
In In10 1 0.50000000 0.00000000 0.50000000 1.0
In In11 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
I I16 1 0.00000000 0.24803200 0.00000000 1.0
I I17 1 0.74803200 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75196800 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74803200 1.0
I I20 1 0.00000000 0.50000000 0.25196800 1.0
I I21 1 0.75196800 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74803200 0.50000000 1.0
I I23 1 0.74803200 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25196800 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24803200 1.0
I I26 1 0.00000000 0.00000000 0.75196800 1.0
I I27 1 0.75196800 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24803200 0.50000000 1.0
I I29 1 0.24803200 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75196800 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24803200 1.0
I I32 1 0.50000000 0.50000000 0.75196800 1.0
I I33 1 0.25196800 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74803200 0.00000000 1.0
I I35 1 0.24803200 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25196800 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74803200 1.0
I I38 1 0.50000000 0.00000000 0.25196800 1.0
I I39 1 0.25196800 0.50000000 0.00000000 1.0
|
[
[
2.455305647742024,
1.7361632734040109,
4.252714129999999
],
[
7.365916943226075,
5.208489820212041,
12.75814239
],
[
0,
0,
0
],
[
4.910611295484051,
3.4723265468080258,
8.505428259999999
],
[
3.6732943885835243,
5.222156897500277,
6.362332512184319
],
[
2.435977481683,
1.722496196115777,
8.50542826
],
[
6.147928202384576,
1.7224961961157763,
10.64852400781568
],
[
3.6732943885835243,
5.222156897500277,
10.648524007815679
],
[
6.147928202384576,
1.7224961961157763,
6.362332512184322
],
[
7.3852451092851,
5.222156897500275,
8.50542826
]
] |
[
[
7.365916943226075,
0,
4.252714130000001
],
[
2.455305647742025,
6.944653093616056,
4.25271413
],
[
0,
0,
8.505428259999999
]
] |
[
55,
55,
49,
47,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.08867
| 0.0081
| 0.053595
| 225
| 225
|
[
"Ag",
"Cs",
"I",
"In"
] |
mp-30581
|
mp-30581
|
Hf2Cu
|
# generated using pymatgen
data_Hf2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02918394
_cell_length_b 6.02918394
_cell_length_c 6.02918394
_cell_angle_alpha 149.50150849
_cell_angle_beta 149.50150849
_cell_angle_gamma 43.67362984
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Cu
_chemical_formula_sum 'Hf2 Cu1'
_cell_volume 56.29525532
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34353100 0.34353100 0.00000000 1
Hf Hf1 1 0.65646900 0.65646900 0.00000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Hf2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17157400
_cell_length_b 3.17157400
_cell_length_c 11.19314400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Cu
_chemical_formula_sum 'Hf4 Cu2'
_cell_volume 112.59051067
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65646900 1.0
Hf Hf1 1 0.50000000 0.50000000 0.84353100 1.0
Hf Hf2 1 0.50000000 0.50000000 0.15646900 1.0
Hf Hf3 1 0.00000000 0.00000000 0.34353100 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0.9730491079848902,
1.048265268881973,
3.56928795535543
],
[
1.8594437616102562,
2.0031777417399885,
0.7915306236470198
],
[
0,
0,
0
]
] |
[
[
3.059905373236922,
0,
-0.8341826807151712
],
[
-0.22741250364177518,
3.051443010621962,
-0.8341826802823775
],
[
0,
0,
6.029183939999999
]
] |
[
72,
72,
29
] |
[
1,
1,
1
] | -0.157785
| 0
| 0
| 139
| 139
|
[
"Hf",
"Cu"
] |
mp-1025498
|
mp-1025498
|
Tb2CBr
|
# generated using pymatgen
data_Tb2CBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70152552
_cell_length_b 3.70152552
_cell_length_c 14.26444200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999151
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2CBr
_chemical_formula_sum 'Tb4 C2 Br2'
_cell_volume 169.25712254
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.59018500 1
Tb Tb1 1 0.66666700 0.33333300 0.40981500 1
Tb Tb2 1 0.66666700 0.33333300 0.09018500 1
Tb Tb3 1 0.33333300 0.66666700 0.90981500 1
C C4 1 0.00000000 0.00000000 0.00000000 1
C C5 1 0.00000000 0.00000000 0.50000000 1
Br Br6 1 0.33333300 0.66666700 0.25000000 1
Br Br7 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Tb2CBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70152552
_cell_length_b 3.70152552
_cell_length_c 14.26444200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2CBr
_chemical_formula_sum 'Tb4 C2 Br2'
_cell_volume 169.25710762
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.59018500 1.0
Tb Tb1 1 0.66666667 0.33333333 0.40981500 1.0
Tb Tb2 1 0.66666667 0.33333333 0.09018500 1.0
Tb Tb3 1 0.33333333 0.66666667 0.90981500 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
C C5 1 0.00000000 0.00000000 0.50000000 1.0
Br Br6 1 0.33333333 0.66666667 0.25000000 1.0
Br Br7 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
1.8507629975015412,
1.068538331984938,
5.845782298230001
],
[
-6.296911122168835e-17,
2.1370766639698764,
8.41865970177
],
[
-6.296911122168835e-17,
2.1370766639698764,
12.978003298230002
],
[
1.8507629975015412,
1.068538331984938,
1.2864387017700003
],
[
0,
0,
0
],
[
0,
0,
7.132221
],
[
1.8507629975015412,
1.068538331984938,
10.698331500000002
],
[
-6.296911122168835e-17,
2.1370766639698764,
3.5661105000000024
]
] |
[
[
3.701525995003082,
0,
1.048556975267255e-15
],
[
-1.850762997501541,
3.2056149959548144,
2.266530690015121e-16
],
[
0,
0,
14.264442
]
] |
[
65,
65,
65,
65,
6,
6,
35,
35
] |
[
1,
1,
1
] | -1.1076
| 0
| 0
| 194
| 194
|
[
"Br",
"C",
"Tb"
] |
mp-2038
|
mp-2038
|
Sm3S4
|
# generated using pymatgen
data_Sm3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34229328
_cell_length_b 7.34229328
_cell_length_c 7.34229328
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3S4
_chemical_formula_sum 'Sm6 S8'
_cell_volume 304.70058817
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.12500000 0.75000000 1
Sm Sm1 1 0.37500000 0.25000000 0.62500000 1
Sm Sm2 1 0.12500000 0.75000000 0.87500000 1
Sm Sm3 1 0.75000000 0.87500000 0.12500000 1
Sm Sm4 1 0.25000000 0.62500000 0.37500000 1
Sm Sm5 1 0.62500000 0.37500000 0.25000000 1
S S6 1 0.64710200 0.64710200 0.64710200 1
S S7 1 0.50000000 0.00000000 0.35289800 1
S S8 1 0.00000000 0.35289800 0.50000000 1
S S9 1 0.35289800 0.50000000 0.00000000 1
S S10 1 0.00000000 0.85289800 0.50000000 1
S S11 1 0.85289800 0.50000000 0.00000000 1
S S12 1 0.14710200 0.14710200 0.14710200 1
S S13 1 0.50000000 0.00000000 0.85289800 1
|
# generated using pymatgen
data_Sm3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47815000
_cell_length_b 8.47815000
_cell_length_c 8.47815000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3S4
_chemical_formula_sum 'Sm12 S16'
_cell_volume 609.40117717
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75000000 0.12500000 0.00000000 1.0
Sm Sm1 1 0.37500000 0.00000000 0.25000000 1.0
Sm Sm2 1 0.12500000 0.00000000 0.75000000 1.0
Sm Sm3 1 0.00000000 0.75000000 0.12500000 1.0
Sm Sm4 1 0.00000000 0.25000000 0.37500000 1.0
Sm Sm5 1 0.25000000 0.37500000 0.00000000 1.0
Sm Sm6 1 0.25000000 0.62500000 0.50000000 1.0
Sm Sm7 1 0.87500000 0.50000000 0.75000000 1.0
Sm Sm8 1 0.62500000 0.50000000 0.25000000 1.0
Sm Sm9 1 0.50000000 0.25000000 0.62500000 1.0
Sm Sm10 1 0.50000000 0.75000000 0.87500000 1.0
Sm Sm11 1 0.75000000 0.87500000 0.50000000 1.0
S S12 1 0.32355100 0.32355100 0.32355100 1.0
S S13 1 0.42644900 0.07355100 0.92644900 1.0
S S14 1 0.07355100 0.92644900 0.42644900 1.0
S S15 1 0.92644900 0.42644900 0.07355100 1.0
S S16 1 0.82355100 0.17644900 0.67644900 1.0
S S17 1 0.17644900 0.67644900 0.82355100 1.0
S S18 1 0.07355100 0.07355100 0.07355100 1.0
S S19 1 0.67644900 0.82355100 0.17644900 1.0
S S20 1 0.82355100 0.82355100 0.82355100 1.0
S S21 1 0.92644900 0.57355100 0.42644900 1.0
S S22 1 0.57355100 0.42644900 0.92644900 1.0
S S23 1 0.42644900 0.92644900 0.57355100 1.0
S S24 1 0.32355100 0.67644900 0.17644900 1.0
S S25 1 0.67644900 0.17644900 0.32355100 1.0
S S26 1 0.57355100 0.57355100 0.57355100 1.0
S S27 1 0.17644900 0.32355100 0.67644900 1.0
|
[
[
0.4326487807296242,
2.2481090096709364,
-0.6118577734011532
],
[
0.43264878072962404,
3.7468483494515596,
3.0592888665988465
],
[
-2.1632439036481204,
5.245587689232185,
-0.6118577729942354
],
[
3.4611902458369923,
4.496218019341872,
0.611857772790775
],
[
3.4611902458369923,
1.498739339780624,
4.283004412790776
],
[
4.759136588025865,
0.7493696698903121,
0.6118577725873169
],
[
2.4428942307507673,
1.7313481875533138e-16,
-0.8636935383580822
],
[
2.2397431304616093,
3.8793488970028855,
-2.0874090849929035
],
[
0.5091480075431127,
5.113087141680858,
0.3600220086117085
],
[
-1.7305951229184962,
2.997478679561248,
1.3673650675300517
],
[
2.239743130461609,
2.1156084621196114,
1.583737555007096
],
[
-1.7305951229184964,
2.9974786795612482,
5.038511707530052
],
[
5.90408447658776,
1.1001454292509358e-16,
-2.087409085567306
],
[
0.5091480075431134,
0.8818702174416377,
4.031168648611708
]
] |
[
[
6.9223804916739855,
0,
-2.4474310944184485
],
[
-3.461190245836993,
5.994957359122496,
-2.447431092790776
],
[
0,
0,
7.34229328
]
] |
[
62,
62,
62,
62,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.298178
| 0
| 0.042556
| 220
| 220
|
[
"S",
"Sm"
] |
mp-1184976
|
mp-1184976
|
Li2CdAg
|
# generated using pymatgen
data_Li2CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60081856
_cell_length_b 4.60081856
_cell_length_c 4.60081856
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdAg
_chemical_formula_sum 'Li2 Cd1 Ag1'
_cell_volume 68.86369483
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50654001
_cell_length_b 6.50654001
_cell_length_c 6.50654001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdAg
_chemical_formula_sum 'Li8 Cd4 Ag4'
_cell_volume 275.45478003
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd11 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
|
[
[
3.98442575116294,
2.817414467781617,
6.901227839999999
],
[
1.3281419170543147,
0.9391381559272046,
2.3004092800000002
],
[
0,
0,
0
],
[
2.6562838341086272,
1.8782763118544104,
4.60081856
]
] |
[
[
3.9844257511629393,
0,
2.3004092799999993
],
[
1.328141917054314,
3.7565526237088234,
2.3004092799999993
],
[
0,
0,
4.60081856
]
] |
[
3,
3,
48,
47
] |
[
1,
1,
1
] | -0.239028
| 0
| 0
| 225
| 225
|
[
"Ag",
"Cd",
"Li"
] |
mp-1211143
|
mp-1211143
|
LiEuP
|
# generated using pymatgen
data_LiEuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28538800
_cell_length_b 7.27762200
_cell_length_c 8.12447700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEuP
_chemical_formula_sum 'Li4 Eu4 P4'
_cell_volume 253.38159012
_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 0.25000000 0.63948800 0.55932100 1
Li Li1 1 0.75000000 0.36051200 0.44067900 1
Li Li2 1 0.75000000 0.86051200 0.05932100 1
Li Li3 1 0.25000000 0.13948800 0.94067900 1
Eu Eu4 1 0.25000000 0.52400900 0.18986100 1
Eu Eu5 1 0.75000000 0.47599100 0.81013900 1
Eu Eu6 1 0.75000000 0.97599100 0.68986100 1
Eu Eu7 1 0.25000000 0.02400900 0.31013900 1
P P8 1 0.25000000 0.77183000 0.89186700 1
P P9 1 0.75000000 0.22817000 0.10813300 1
P P10 1 0.75000000 0.72817000 0.39186700 1
P P11 1 0.25000000 0.27183000 0.60813300 1
|
# generated using pymatgen
data_LiEuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28538800
_cell_length_b 7.27762200
_cell_length_c 8.12447700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEuP
_chemical_formula_sum 'Li4 Eu4 P4'
_cell_volume 253.38159012
_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 0.25000000 0.63948800 0.44067900 1.0
Li Li1 1 0.75000000 0.36051200 0.55932100 1.0
Li Li2 1 0.75000000 0.86051200 0.94067900 1.0
Li Li3 1 0.25000000 0.13948800 0.05932100 1.0
Eu Eu4 1 0.25000000 0.52400900 0.81013900 1.0
Eu Eu5 1 0.75000000 0.47599100 0.18986100 1.0
Eu Eu6 1 0.75000000 0.97599100 0.31013900 1.0
Eu Eu7 1 0.25000000 0.02400900 0.68986100 1.0
P P8 1 0.25000000 0.77183000 0.10813300 1.0
P P9 1 0.75000000 0.22817000 0.89186700 1.0
P P10 1 0.75000000 0.72817000 0.60813300 1.0
P P11 1 0.25000000 0.27183000 0.39186700 1.0
|
[
[
1.0713469999999998,
4.653951937535999,
4.544190600117
],
[
3.214041,
2.623670062464,
3.5802863998830006
],
[
3.2140409999999995,
6.262481062464,
0.4819521001170006
],
[
1.071347,
1.015140937536,
7.642524899883001
],
[
1.0713469999999998,
3.8135394265979996,
1.5425213276970005
],
[
3.214041,
3.464082573402,
6.5819556723030015
],
[
3.2140409999999995,
7.1028935734020004,
5.604759827697
],
[
1.071347,
0.174728426598,
2.5197171723030003
],
[
1.0713469999999996,
5.6170869882600005,
7.245952928559
],
[
3.214041,
1.6605350117400002,
0.8785240714410004
],
[
3.2140409999999995,
5.29934601174,
3.183714428559001
],
[
1.0713469999999998,
1.97827598826,
4.940762571441001
]
] |
[
[
4.285388,
0,
2.624043348652239e-16
],
[
-4.45625824385218e-16,
7.277622,
4.45625824385218e-16
],
[
0,
0,
8.124477
]
] |
[
3,
3,
3,
3,
63,
63,
63,
63,
15,
15,
15,
15
] |
[
1,
1,
1
] | -1.000183
| 0
| 0
| 62
| 62
|
[
"Eu",
"Li",
"P"
] |
mp-546295
|
mp-546295
|
Sr2CuOsO6
|
# generated using pymatgen
data_Sr2CuOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43651758
_cell_length_b 5.43536406
_cell_length_c 5.78635421
_cell_angle_alpha 117.99105093
_cell_angle_beta 117.99432626
_cell_angle_gamma 90.04692868
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuOsO6
_chemical_formula_sum 'Sr2 Cu1 Os1 O6'
_cell_volume 127.84302175
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75007500 0.25005700 0.50013800 1
Sr Sr1 1 0.24992400 0.74994100 0.49986100 1
Cu Cu2 1 0.00000800 0.00000500 0.00000500 1
Os Os3 1 0.49999900 0.49999900 0.99999900 1
O O4 1 0.72638100 0.72639500 0.45265400 1
O O5 1 0.19991700 0.68777900 0.00003700 1
O O6 1 0.27361800 0.27360400 0.54734500 1
O O7 1 0.80008200 0.31222000 0.99996200 1
O O8 1 0.31226400 0.19999200 0.00008000 1
O O9 1 0.68773400 0.80000600 0.99991900 1
|
# generated using pymatgen
data_Sr2CuOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43594082
_cell_length_b 5.43594082
_cell_length_c 8.65282130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuOsO6
_chemical_formula_sum 'Sr4 Cu2 Os2 O12'
_cell_volume 255.68613284
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.25000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr2 1 0.00000000 0.50000000 0.75000000 1.0
Sr Sr3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1.0
Os Os6 1 0.50000000 0.50000000 0.00000000 1.0
Os Os7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.00000000 0.00000000 0.27367550 1.0
O O9 1 0.18775800 0.69989300 0.50000000 1.0
O O10 1 0.50000000 0.50000000 0.22632450 1.0
O O11 1 0.31224200 0.80010700 0.00000000 1.0
O O12 1 0.69989300 0.81224200 0.50000000 1.0
O O13 1 0.80010700 0.68775800 0.00000000 1.0
O O14 1 0.50000000 0.50000000 0.77367550 1.0
O O15 1 0.68775800 0.19989300 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.72632450 1.0
O O17 1 0.81224200 0.30010700 0.50000000 1.0
O O18 1 0.19989300 0.31224200 0.00000000 1.0
O O19 1 0.30010700 0.18775800 0.50000000 1.0
|
[
[
3.259227769144037,
1.1505408747824064,
0.34169144611370666
],
[
0.17937767893227446,
3.4527826618784565,
0.3418862169201864
],
[
-0.000004083438667989194,
0.000013809970609982579,
5.786068609582218
],
[
1.7193051239163915,
2.301661768330431,
-2.5512621486962135
],
[
0.9413076638991109,
1.2600539417195677,
1.770263990307835
],
[
3.0289282075458623,
0.9201123085077731,
3.521659255526816
],
[
2.4973025839336715,
3.343269594941294,
-1.0866888778660861
],
[
0.409682040286921,
3.683211228153089,
-2.8380841430850667
],
[
0.5346008431539196,
1.4370839549689343,
4.479072330878856
],
[
2.9040059660686155,
3.1662349783683905,
-3.7954921159012383
]
] |
[
[
4.799756470495848,
0,
-2.5505921447132494
],
[
-1.361146222663066,
4.603323536660862,
-2.5519437248895707
],
[
0,
0,
5.786105195939372
]
] |
[
38,
38,
29,
76,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.149206
| 0
| 0
| 87
| 87
|
[
"Cu",
"O",
"Os",
"Sr"
] |
mp-8936
|
mp-8936
|
SnSe
|
# generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32193900
_cell_length_b 4.32193900
_cell_length_c 12.08256500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnSe
_chemical_formula_sum 'Sn2 Se2'
_cell_volume 225.69212521
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.38621500 1
Sn Sn1 1 0.00000000 0.50000000 0.61378500 1
Se Se2 1 0.50000000 0.00000000 0.61115600 1
Se Se3 1 0.00000000 0.50000000 0.38884400 1
|
# generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32193900
_cell_length_b 4.32193900
_cell_length_c 12.08256500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnSe
_chemical_formula_sum 'Sn2 Se2'
_cell_volume 225.69212521
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.38621500 1.0
Sn Sn1 1 0.00000000 0.50000000 0.61378500 1.0
Se Se2 1 0.50000000 0.00000000 0.61115600 1.0
Se Se3 1 0.00000000 0.50000000 0.38884400 1.0
|
[
[
2.1609695,
0,
4.666467841475
],
[
-1.3232121906150283e-16,
2.1609695,
7.416097158525001
],
[
2.1609695,
0,
7.384332095140001
],
[
-1.3232121906150283e-16,
2.1609695,
4.69823290486
]
] |
[
[
4.321939,
0,
2.6464243812300566e-16
],
[
-2.6464243812300566e-16,
4.321939,
2.6464243812300566e-16
],
[
0,
0,
12.082565
]
] |
[
50,
50,
34,
34
] |
[
1,
1,
1
] | -0.622283
| 1.6171
| 0.046266
| 129
| 129
|
[
"Sn",
"Se"
] |
mp-1181636
|
mp-1181636
|
CuGeO3
|
# generated using pymatgen
data_CuGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02542032
_cell_length_b 8.25336200
_cell_length_c 5.96291265
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.90039487
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuGeO3
_chemical_formula_sum 'Cu4 Ge4 O12'
_cell_volume 247.32104726
_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
Cu Cu0 1 0.50062600 0.50046200 0.74909100 1
Cu Cu1 1 0.49937400 0.00046200 0.75090900 1
Cu Cu2 1 0.49937400 0.49953800 0.25090900 1
Cu Cu3 1 0.50062600 0.99953800 0.24909100 1
Ge Ge4 1 0.92239300 0.24149800 0.49904900 1
Ge Ge5 1 0.07760700 0.74149800 0.00095100 1
Ge Ge6 1 0.07760700 0.75850200 0.50095100 1
Ge Ge7 1 0.92239300 0.25850200 0.99904900 1
O O8 1 0.12270400 0.25009100 0.74876400 1
O O9 1 0.87729600 0.75009100 0.75123600 1
O O10 1 0.87729600 0.74990900 0.25123600 1
O O11 1 0.12270400 0.24990900 0.24876400 1
O O12 1 0.28946500 0.91269900 0.00052800 1
O O13 1 0.71053500 0.41269900 0.49947200 1
O O14 1 0.71053500 0.08730100 0.99947200 1
O O15 1 0.28946500 0.58730100 0.50052800 1
O O16 1 0.26983500 0.93825100 0.50041400 1
O O17 1 0.73016500 0.43825100 0.99958600 1
O O18 1 0.73016500 0.06174900 0.49958600 1
O O19 1 0.26983500 0.56174900 0.00041400 1
|
# generated using pymatgen
data_CuGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02542032
_cell_length_b 5.96291265
_cell_length_c 8.25336200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuGeO3
_chemical_formula_sum 'Cu4 Ge4 O12'
_cell_volume 247.32142095
_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
Cu Cu0 1 0.50000000 0.25090900 0.50000000 1.0
Cu Cu1 1 0.50000000 0.24909100 0.00000000 1.0
Cu Cu2 1 0.50000000 0.74909100 0.50000000 1.0
Cu Cu3 1 0.50000000 0.75090900 0.00000000 1.0
Ge Ge4 1 0.07760700 0.50000000 0.24103600 1.0
Ge Ge5 1 0.92239300 0.00000000 0.74103600 1.0
Ge Ge6 1 0.92239300 0.50000000 0.75896400 1.0
Ge Ge7 1 0.07760700 0.00000000 0.25896400 1.0
O O8 1 0.87729600 0.25000000 0.25000000 1.0
O O9 1 0.12270400 0.25000000 0.75000000 1.0
O O10 1 0.12270400 0.75000000 0.75000000 1.0
O O11 1 0.87729600 0.75000000 0.25000000 1.0
O O12 1 0.71053500 0.00000000 0.91223700 1.0
O O13 1 0.28946500 0.50000000 0.41223700 1.0
O O14 1 0.28946500 0.00000000 0.08776300 1.0
O O15 1 0.71053500 0.50000000 0.58776300 1.0
O O16 1 0.73016500 0.50000000 0.93778900 1.0
O O17 1 0.26983500 0.00000000 0.43778900 1.0
O O18 1 0.26983500 0.50000000 0.06221100 1.0
O O19 1 0.73016500 0.00000000 0.56221100 1.0
|
[
[
2.5121652060964914,
1.4961461892958003,
4.122867946756
],
[
2.518438186684499,
1.4853056304790981,
8.249548946756
],
[
2.523621259465487,
4.466757450253997,
4.130494053244001
],
[
2.5173482788774786,
4.477598009070698,
0.0038130532440010336
],
[
0.39520072575965765,
2.98712254113611,
6.260191583724
],
[
4.6457688125833085,
5.957232918188585,
2.1335105837240005
],
[
4.64058573980232,
2.9757810984136865,
1.9931704162760002
],
[
0.39001765297866947,
0.005670721361212066,
6.119851416275999
],
[
4.411385494001129,
1.4980960587859329,
6.189270444057999
],
[
0.6192178987798592,
1.4833557609889656,
2.062589444058
],
[
0.6244009715608474,
4.464807580763864,
2.064091555942
],
[
4.416568566782117,
4.479547878560831,
6.190772555942001
],
[
3.581097699308321,
5.959755226428115,
0.7205267559620002
],
[
1.4598718390346452,
2.9846002328965806,
4.847207755962001
],
[
1.454688766253657,
0.0031484131216827933,
7.532835244038
],
[
3.5759146265273327,
2.9783034066532164,
3.4061542440380013
],
[
3.674564809149526,
2.9789831776681246,
0.5096368501380008
],
[
1.3560385836314632,
0.002468642106773768,
4.636317850138
],
[
1.3612216564124515,
2.9839204618816724,
7.743725149861999
],
[
3.6797478819305143,
5.9604349974430235,
3.6170441498619996
]
] |
[
[
5.025420320000001,
0,
3.0771824546290345e-16
],
[
0.010366145561976348,
5.962903639549797,
3.651230945208881e-16
],
[
0,
0,
8.253362
]
] |
[
29,
29,
29,
29,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.583694
| 0.2041
| 0.039667
| 53
| 53
|
[
"Cu",
"Ge",
"O"
] |
mp-1184
|
mp-1184
|
La2C3
|
# generated using pymatgen
data_La2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63737584
_cell_length_b 7.63737584
_cell_length_c 7.63737584
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2C3
_chemical_formula_sum 'La8 C12'
_cell_volume 342.93404268
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.60441500 0.60441500 0.60441500 1
La La1 1 0.50000000 0.00000000 0.39558500 1
La La2 1 0.00000000 0.39558500 0.50000000 1
La La3 1 0.39558500 0.50000000 0.00000000 1
La La4 1 0.00000000 0.89558500 0.50000000 1
La La5 1 0.89558500 0.50000000 0.00000000 1
La La6 1 0.50000000 0.00000000 0.89558500 1
La La7 1 0.10441500 0.10441500 0.10441500 1
C C8 1 0.79960100 0.04960100 0.75000000 1
C C9 1 0.95039900 0.20039900 0.75000000 1
C C10 1 0.25000000 0.54960100 0.29960100 1
C C11 1 0.29960100 0.25000000 0.54960100 1
C C12 1 0.75000000 0.95039900 0.20039900 1
C C13 1 0.20039900 0.75000000 0.95039900 1
C C14 1 0.70039900 0.45039900 0.25000000 1
C C15 1 0.45039900 0.25000000 0.70039900 1
C C16 1 0.54960100 0.29960100 0.25000000 1
C C17 1 0.25000000 0.70039900 0.45039900 1
C C18 1 0.75000000 0.79960100 0.04960100 1
C C19 1 0.04960100 0.75000000 0.79960100 1
|
# generated using pymatgen
data_La2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81888199
_cell_length_b 8.81888199
_cell_length_c 8.81888199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2C3
_chemical_formula_sum 'La16 C24'
_cell_volume 685.86808414
_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
La La0 1 0.30220750 0.30220750 0.30220750 1.0
La La1 1 0.44779250 0.05220750 0.94779250 1.0
La La2 1 0.05220750 0.94779250 0.44779250 1.0
La La3 1 0.94779250 0.44779250 0.05220750 1.0
La La4 1 0.80220750 0.19779250 0.69779250 1.0
La La5 1 0.19779250 0.69779250 0.80220750 1.0
La La6 1 0.69779250 0.80220750 0.19779250 1.0
La La7 1 0.05220750 0.05220750 0.05220750 1.0
La La8 1 0.80220750 0.80220750 0.80220750 1.0
La La9 1 0.94779250 0.55220750 0.44779250 1.0
La La10 1 0.55220750 0.44779250 0.94779250 1.0
La La11 1 0.44779250 0.94779250 0.55220750 1.0
La La12 1 0.30220750 0.69779250 0.19779250 1.0
La La13 1 0.69779250 0.19779250 0.30220750 1.0
La La14 1 0.19779250 0.30220750 0.69779250 1.0
La La15 1 0.55220750 0.55220750 0.55220750 1.0
C C16 1 0.75000000 0.04960100 0.00000000 1.0
C C17 1 0.75000000 0.20039900 0.00000000 1.0
C C18 1 0.00000000 0.25000000 0.29960100 1.0
C C19 1 0.29960100 0.00000000 0.25000000 1.0
C C20 1 0.00000000 0.75000000 0.20039900 1.0
C C21 1 0.20039900 0.00000000 0.75000000 1.0
C C22 1 0.25000000 0.45039900 0.00000000 1.0
C C23 1 0.45039900 0.00000000 0.25000000 1.0
C C24 1 0.25000000 0.29960100 0.00000000 1.0
C C25 1 0.00000000 0.25000000 0.45039900 1.0
C C26 1 0.00000000 0.75000000 0.04960100 1.0
C C27 1 0.04960100 0.00000000 0.75000000 1.0
C C28 1 0.25000000 0.54960100 0.50000000 1.0
C C29 1 0.25000000 0.70039900 0.50000000 1.0
C C30 1 0.50000000 0.75000000 0.79960100 1.0
C C31 1 0.79960100 0.50000000 0.75000000 1.0
C C32 1 0.50000000 0.25000000 0.70039900 1.0
C C33 1 0.70039900 0.50000000 0.25000000 1.0
C C34 1 0.75000000 0.95039900 0.50000000 1.0
C C35 1 0.95039900 0.50000000 0.75000000 1.0
C C36 1 0.75000000 0.79960100 0.50000000 1.0
C C37 1 0.50000000 0.75000000 0.95039900 1.0
C C38 1 0.50000000 0.25000000 0.54960100 1.0
C C39 1 0.54960100 0.50000000 0.25000000 1.0
|
[
[
2.8484442073305316,
6.540410176847815e-16,
6.63029873233136
],
[
2.176071394989298,
3.769066216183206,
-2.279973080896576
],
[
0.3759246456620154,
5.584770674487623,
0.26581886605227156
],
[
-1.800146749327283,
3.1179456302236095,
1.748335348615248
],
[
2.1760713949892985,
2.4668250442640134,
1.5387148391034238
],
[
5.400440247981848,
3.1179456302236095,
3.0212313208198562
],
[
0.37592464566201605,
0.6511205859595973,
4.0845067860522715
],
[
6.448737705985097,
1.3922384800931056e-16,
-2.279973081566336
],
[
0.7214952168368756,
1.868279257521248,
-1.020348320753205
],
[
0.1785781578267643,
2.8086391878141677,
-0.2525476527212196
],
[
4.143210557664676,
1.5589728151118047,
4.839036239990639
],
[
0.7214952168368752,
4.367612002925973,
2.7983395992467948
],
[
3.057376439644454,
4.6769184453354145,
0.25254765221396924
],
[
-2.52164196616416,
4.986224887744857,
-0.252547652297949
],
[
4.678945031144972,
1.2496663727023625,
1.02034831990666
],
[
0.17857815782676334,
3.4272520726330526,
3.5661402672787803
],
[
5.221862090155083,
0.30930644240944277,
0.2525476518746756
],
[
3.057376439644454,
1.5589728151118052,
4.071235572213968
],
[
4.143210557664675,
4.6769184453354145,
1.020348319990639
],
[
-1.9787249071540487,
5.926584818037776,
-1.0203483203299337
]
] |
[
[
7.200586997309131,
0,
-2.545791947795392
],
[
-3.6002934986545663,
6.235891260447219,
-2.5457919461023044
],
[
0,
0,
7.63737584
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.166781
| 0
| 0
| 220
| 220
|
[
"C",
"La"
] |
mp-1210567
|
mp-1210567
|
MnZn13
|
# generated using pymatgen
data_MnZn13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61372963
_cell_length_b 6.61372963
_cell_length_c 5.17824894
_cell_angle_alpha 81.45649664
_cell_angle_beta 81.45649664
_cell_angle_gamma 70.19328108
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn13
_chemical_formula_sum 'Mn1 Zn13'
_cell_volume 209.56187578
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Zn Zn1 1 0.35632500 0.99701600 0.19760300 1
Zn Zn2 1 0.64367500 0.00298400 0.80239700 1
Zn Zn3 1 0.00298400 0.64367500 0.80239700 1
Zn Zn4 1 0.99701600 0.35632500 0.19760300 1
Zn Zn5 1 0.62608800 0.21897700 0.32115300 1
Zn Zn6 1 0.37391200 0.78102300 0.67884700 1
Zn Zn7 1 0.78102300 0.37391200 0.67884700 1
Zn Zn8 1 0.21897700 0.62608800 0.32115300 1
Zn Zn9 1 0.00000000 0.00000000 0.00000000 1
Zn Zn10 1 0.61299400 0.61299400 0.06663600 1
Zn Zn11 1 0.38700600 0.38700600 0.93336400 1
Zn Zn12 1 0.77915000 0.77915000 0.36307700 1
Zn Zn13 1 0.22085000 0.22085000 0.63692300 1
|
# generated using pymatgen
data_MnZn13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82248800
_cell_length_b 7.60522400
_cell_length_c 5.17824894
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.46141634
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn13
_chemical_formula_sum 'Mn2 Zn26'
_cell_volume 419.12375132
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.32332950 0.32034550 0.19760300 1.0
Zn Zn3 1 0.67667050 0.67965450 0.80239700 1.0
Zn Zn4 1 0.67667050 0.32034550 0.80239700 1.0
Zn Zn5 1 0.32332950 0.67965450 0.19760300 1.0
Zn Zn6 1 0.57746750 0.79644450 0.32115300 1.0
Zn Zn7 1 0.42253250 0.20355550 0.67884700 1.0
Zn Zn8 1 0.42253250 0.79644450 0.67884700 1.0
Zn Zn9 1 0.57746750 0.20355550 0.32115300 1.0
Zn Zn10 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn11 1 0.38700600 0.00000000 0.06663600 1.0
Zn Zn12 1 0.61299400 0.00000000 0.93336400 1.0
Zn Zn13 1 0.22085000 0.00000000 0.36307700 1.0
Zn Zn14 1 0.77915000 0.00000000 0.63692300 1.0
Zn Zn15 1 0.82332950 0.82034550 0.19760300 1.0
Zn Zn16 1 0.17667050 0.17965450 0.80239700 1.0
Zn Zn17 1 0.17667050 0.82034550 0.80239700 1.0
Zn Zn18 1 0.82332950 0.17965450 0.19760300 1.0
Zn Zn19 1 0.07746750 0.29644450 0.32115300 1.0
Zn Zn20 1 0.92253250 0.70355550 0.67884700 1.0
Zn Zn21 1 0.92253250 0.29644450 0.67884700 1.0
Zn Zn22 1 0.07746750 0.70355550 0.32115300 1.0
Zn Zn23 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn24 1 0.88700600 0.50000000 0.06663600 1.0
Zn Zn25 1 0.11299400 0.50000000 0.93336400 1.0
Zn Zn26 1 0.72085000 0.50000000 0.36307700 1.0
Zn Zn27 1 0.27915000 0.50000000 0.63692300 1.0
|
[
[
2.5603938620056965,
0,
0.38464112176980597
],
[
4.110864884618593,
0.018464089035994696,
4.8810494793297945
],
[
1.6668186956335915,
6.16923330908558,
4.743013121452086
],
[
1.2459514326028234,
2.2048312753856703,
7.544549140338839
],
[
4.531732147649361,
3.9828661227359046,
2.0795134604430414
],
[
3.989282156410713,
4.832733984973107,
4.745489978735634
],
[
1.7884014238414705,
1.354963413148468,
4.878572622046247
],
[
2.055830952771515,
3.8740430885951405,
3.0984069412656448
],
[
3.7218526274806685,
2.3136543095264344,
6.525655659516237
],
[
0,
0,
0
],
[
5.033781550974493,
2.394676019257438,
4.144873478894008
],
[
0.7439020292776904,
3.793021378864137,
5.479189121887873
],
[
3.406622929391288,
1.3665529703751498,
2.4455517962989353
],
[
2.371060650860897,
4.821144427746425,
7.178510804482945
]
] |
[
[
5.120787724011393,
0,
0.7692822435396119
],
[
0.6568958562407904,
6.187697398121575,
2.241050727242269
],
[
0,
0,
6.61372963
]
] |
[
25,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
1,
1,
1
] | -0.021535
| 0
| 0
| 12
| 12
|
[
"Mn",
"Zn"
] |
mp-1217901
|
mp-1217901
|
TaNbW
|
# generated using pymatgen
data_TaNbW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29920059
_cell_length_b 7.10854314
_cell_length_c 2.84192201
_cell_angle_alpha 82.42015781
_cell_angle_beta 74.87742816
_cell_angle_gamma 22.70241403
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNbW
_chemical_formula_sum 'Ta1 Nb1 W1'
_cell_volume 52.54674208
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.67076900 0.67076900 0.32923100 1
Nb Nb1 1 0.99667100 0.99667100 0.00332900 1
W W2 1 0.33256200 0.33256200 0.66743800 1
|
# generated using pymatgen
data_TaNbW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26483600
_cell_length_b 4.65262600
_cell_length_c 13.83713801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNbW
_chemical_formula_sum 'Ta4 Nb4 W4'
_cell_volume 210.18696872
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.67076900 1.0
Ta Ta1 1 0.00000000 0.50000000 0.17076900 1.0
Ta Ta2 1 0.50000000 0.00000000 0.17076900 1.0
Ta Ta3 1 0.50000000 0.50000000 0.67076900 1.0
Nb Nb4 1 0.00000000 0.00000000 0.99667100 1.0
Nb Nb5 1 0.00000000 0.50000000 0.49667100 1.0
Nb Nb6 1 0.50000000 0.00000000 0.49667100 1.0
Nb Nb7 1 0.50000000 0.50000000 0.99667100 1.0
W W8 1 0.50000000 0.00000000 0.83256200 1.0
W W9 1 0.50000000 0.50000000 0.33256200 1.0
W W10 1 0.00000000 0.00000000 0.33256200 1.0
W W11 1 0.00000000 0.50000000 0.83256200 1.0
|
[
[
1.202088544788497,
1.7601008710086519,
1.9249335666834146
],
[
1.7861391805866047,
2.6152691838905264,
6.313967832819058
],
[
0.5959860557538469,
0.8726441828176008,
4.4787267755785525
]
] |
[
[
2.8170893225789038,
0,
-0.3748712589481549
],
[
-1.0249842241195282,
2.624004494853895,
-0.3748712608550926
],
[
0,
0,
7.108543139999999
]
] |
[
73,
41,
74
] |
[
1,
1,
1
] | -0.042847
| 0
| 0.002177
| 42
| 42
|
[
"Nb",
"Ta",
"W"
] |
mp-1217435
|
mp-1217435
|
TbY2Ni6(B2C)3
|
# generated using pymatgen
data_TbY2Ni6(B2C)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.87160275
_cell_length_b 15.87160275
_cell_length_c 15.87160275
_cell_angle_alpha 167.16736869
_cell_angle_beta 167.16736869
_cell_angle_gamma 18.18642277
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbY2Ni6(B2C)3
_chemical_formula_sum 'Tb1 Y2 Ni6 B6 C3'
_cell_volume 197.21490199
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1
Y Y1 1 0.16666600 0.16666600 0.00000000 1
Y Y2 1 0.83333400 0.83333400 0.00000000 1
Ni Ni3 1 0.58333800 0.08333800 0.50000000 1
Ni Ni4 1 0.25000000 0.75000000 0.50000000 1
Ni Ni5 1 0.91666200 0.41666200 0.50000000 1
Ni Ni6 1 0.08333800 0.58333800 0.50000000 1
Ni Ni7 1 0.75000000 0.25000000 0.50000000 1
Ni Ni8 1 0.41666200 0.91666200 0.50000000 1
B B9 1 0.61894400 0.61894400 0.00000000 1
B B10 1 0.28563000 0.28563000 0.00000000 1
B B11 1 0.95229600 0.95229600 0.00000000 1
B B12 1 0.04770400 0.04770400 0.00000000 1
B B13 1 0.71437000 0.71437000 0.00000000 1
B B14 1 0.38105600 0.38105600 0.00000000 1
C C15 1 0.00000000 0.00000000 0.00000000 1
C C16 1 0.66666900 0.66666900 0.00000000 1
C C17 1 0.33333100 0.33333100 0.00000000 1
|
# generated using pymatgen
data_TbY2Ni6(B2C)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54736400
_cell_length_b 3.54736400
_cell_length_c 31.34427400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbY2Ni6(B2C)3
_chemical_formula_sum 'Tb2 Y4 Ni12 B12 C6'
_cell_volume 394.42980411
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.00000000 0.50000000 1.0
Y Y2 1 0.00000000 0.00000000 0.83333400 1.0
Y Y3 1 0.50000000 0.50000000 0.66666600 1.0
Y Y4 1 0.50000000 0.50000000 0.33333400 1.0
Y Y5 1 0.00000000 0.00000000 0.16666600 1.0
Ni Ni6 1 0.50000000 0.00000000 0.91666200 1.0
Ni Ni7 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni8 1 0.50000000 0.00000000 0.58333800 1.0
Ni Ni9 1 0.00000000 0.50000000 0.91666200 1.0
Ni Ni10 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni11 1 0.00000000 0.50000000 0.58333800 1.0
Ni Ni12 1 0.00000000 0.50000000 0.41666200 1.0
Ni Ni13 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni14 1 0.00000000 0.50000000 0.08333800 1.0
Ni Ni15 1 0.50000000 0.00000000 0.41666200 1.0
Ni Ni16 1 0.00000000 0.50000000 0.25000000 1.0
Ni Ni17 1 0.50000000 0.00000000 0.08333800 1.0
B B18 1 0.50000000 0.50000000 0.88105600 1.0
B B19 1 0.00000000 0.00000000 0.71437000 1.0
B B20 1 0.50000000 0.50000000 0.54770400 1.0
B B21 1 0.00000000 0.00000000 0.95229600 1.0
B B22 1 0.50000000 0.50000000 0.78563000 1.0
B B23 1 0.00000000 0.00000000 0.61894400 1.0
B B24 1 0.00000000 0.00000000 0.38105600 1.0
B B25 1 0.50000000 0.50000000 0.21437000 1.0
B B26 1 0.00000000 0.00000000 0.04770400 1.0
B B27 1 0.50000000 0.50000000 0.45229600 1.0
B B28 1 0.00000000 0.00000000 0.28563000 1.0
B B29 1 0.50000000 0.50000000 0.11894400 1.0
C C30 1 0.00000000 0.00000000 0.00000000 1.0
C C31 1 0.50000000 0.50000000 0.83333333 1.0
C C32 1 0.00000000 0.00000000 0.66666667 1.0
C C33 1 0.50000000 0.50000000 0.50000000 1.0
C C34 1 0.00000000 0.00000000 0.33333333 1.0
C C35 1 0.50000000 0.50000000 0.16666667 1.0
|
[
[
1.7402816652778996,
1.7624309472204938,
-0.3964247200484161
],
[
0.5800915680504127,
0.5874746324989017,
5.1583720430798214
],
[
2.9004717625053864,
2.937387261942086,
9.920381266823346
],
[
2.052635085573878,
0.29375494055892315,
2.38112841326047
],
[
0.8478505991848302,
2.643646420830741,
7.539376654987116
],
[
3.2127903771680586,
1.4686760066615707,
12.69762489657163
],
[
0.26777295338773965,
2.056185887779417,
2.3811284133315347
],
[
2.632712731370969,
0.8812154736102469,
7.539376654916051
],
[
1.4279282449819208,
3.2311069538820645,
12.697624896642697
],
[
2.154273790067528,
2.181692120392883,
3.284934431140708
],
[
0.9941533041066529,
1.0068063029091792,
8.840350201390141
],
[
3.3145265374349653,
3.356711882628575,
13.602297524421544
],
[
0.16603679312083383,
0.1681500118124129,
1.4764557854816207
],
[
2.486410026449146,
2.518055591531808,
6.238403108513021
],
[
1.3262895404882704,
1.343169774048105,
11.793818878762462
],
[
0,
0,
0
],
[
2.3203755537038657,
2.3499079296273253,
4.761967956602111
],
[
1.1601877768519329,
1.1749539648136627,
10.316785353301055
]
] |
[
[
3.5251437974640383,
0,
-0.3964247201194806
],
[
-0.044580466908239066,
3.524861894440988,
-0.3964247199773516
],
[
0,
0,
15.87160275
]
] |
[
65,
39,
39,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5,
5,
5,
6,
6,
6
] |
[
1,
1,
1
] | -0.506873
| 0
| 0.004488
| 139
| 139
|
[
"B",
"C",
"Ni",
"Tb",
"Y"
] |
mp-1077270
|
mp-1077270
|
GdB2Ir3
|
# generated using pymatgen
data_GdB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50305575
_cell_length_b 5.50305575
_cell_length_c 3.15015500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999693
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdB2Ir3
_chemical_formula_sum 'Gd1 B2 Ir3'
_cell_volume 82.61718490
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.50000000 1
B B1 1 0.66666700 0.33333300 0.50000000 1
B B2 1 0.33333300 0.66666700 0.50000000 1
Ir Ir3 1 0.50000000 0.00000000 0.00000000 1
Ir Ir4 1 0.50000000 0.50000000 0.00000000 1
Ir Ir5 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_GdB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50305575
_cell_length_b 5.50305575
_cell_length_c 3.15015500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdB2Ir3
_chemical_formula_sum 'Gd1 B2 Ir3'
_cell_volume 82.61718250
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.50000000 1.0
B B1 1 0.66666667 0.33333333 0.50000000 1.0
B B2 1 0.33333333 0.66666667 0.50000000 1.0
Ir Ir3 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir4 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir5 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
1.5750775,
0,
9.644568093920075e-17
],
[
1.5750775000000001,
1.58859540845777,
2.7515277898805057
],
[
1.5750775000000006,
3.17719081691554,
-1.7023898960914724e-7
],
[
3.1501550000000007,
2.382893112686655,
1.3757638098207583
],
[
3.1501550000000007,
2.382893112686655,
4.127291684820758
],
[
3.150155,
8.933659078086468e-17,
2.751527875
]
] |
[
[
3.150155,
0,
1.928913618784015e-16
],
[
1.824613996824147e-15,
4.76578622537331,
-2.7515281303584835
],
[
0,
0,
5.50305575
]
] |
[
64,
5,
5,
77,
77,
77
] |
[
1,
1,
1
] | -0.682206
| 0
| 0
| 191
| 191
|
[
"B",
"Gd",
"Ir"
] |
mp-1078752
|
mp-1078752
|
SmCoGe2
|
# generated using pymatgen
data_SmCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53528684
_cell_length_b 8.53528684
_cell_length_c 4.22380900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.34595462
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCoGe2
_chemical_formula_sum 'Sm2 Co2 Ge4'
_cell_volume 147.55267099
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89273100 0.10726900 0.75000000 1
Sm Sm1 1 0.10726900 0.89273100 0.25000000 1
Co Co2 1 0.68338500 0.31661500 0.75000000 1
Co Co3 1 0.31661500 0.68338500 0.25000000 1
Ge Ge4 1 0.54603400 0.45396600 0.75000000 1
Ge Ge5 1 0.45396600 0.54603400 0.25000000 1
Ge Ge6 1 0.25075800 0.74924200 0.75000000 1
Ge Ge7 1 0.74924200 0.25075800 0.25000000 1
|
# generated using pymatgen
data_SmCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22421600
_cell_length_b 16.53966399
_cell_length_c 4.22380900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCoGe2
_chemical_formula_sum 'Sm4 Co4 Ge8'
_cell_volume 295.10534170
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.10726900 0.25000000 1.0
Sm Sm1 1 0.50000000 0.39273100 0.75000000 1.0
Sm Sm2 1 0.50000000 0.60726900 0.25000000 1.0
Sm Sm3 1 0.00000000 0.89273100 0.75000000 1.0
Co Co4 1 0.00000000 0.31661500 0.25000000 1.0
Co Co5 1 0.50000000 0.18338500 0.75000000 1.0
Co Co6 1 0.50000000 0.81661500 0.25000000 1.0
Co Co7 1 0.00000000 0.68338500 0.75000000 1.0
Ge Ge8 1 0.00000000 0.45396600 0.25000000 1.0
Ge Ge9 1 0.50000000 0.04603400 0.75000000 1.0
Ge Ge10 1 0.50000000 0.24924200 0.25000000 1.0
Ge Ge11 1 0.00000000 0.25075800 0.75000000 1.0
Ge Ge12 1 0.50000000 0.95396600 0.25000000 1.0
Ge Ge13 1 0.00000000 0.54603400 0.75000000 1.0
Ge Ge14 1 0.00000000 0.74924200 0.25000000 1.0
Ge Ge15 1 0.50000000 0.75075800 0.75000000 1.0
|
[
[
1.05595225,
0.4390347688594537,
1.719014264656829
],
[
3.1678567500000008,
3.653804437802809,
5.770964952235926
],
[
1.0559522500000003,
1.2958542854173722,
5.0738396126030985
],
[
3.1678567500000008,
2.796984921244891,
2.416139604289654
],
[
1.0559522500000003,
1.8580098432916408,
7.274925930783375
],
[
3.1678567500000008,
2.234829363370622,
0.2150532861093785
],
[
1.0559522500000005,
3.0665270328780476,
3.47151555099844
],
[
3.1678567500000003,
1.0263121737842156,
4.018463665894312
]
] |
[
[
4.223809,
0,
2.5863370860298916e-16
],
[
6.581787429718142e-16,
4.092839206662264,
-1.0453076231072462
],
[
0,
0,
8.53528684
]
] |
[
62,
62,
27,
27,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.657045
| 0
| 0
| 63
| 63
|
[
"Co",
"Ge",
"Sm"
] |
mp-1217373
|
mp-1217373
|
ThNb4O12
|
# generated using pymatgen
data_ThNb4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57615400
_cell_length_b 5.60465800
_cell_length_c 7.90657800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThNb4O12
_chemical_formula_sum 'Th1 Nb4 O12'
_cell_volume 247.09982391
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75670700 0.50000000 0.00000000 1
Nb Nb1 1 0.25540800 0.50000000 0.25900600 1
Nb Nb2 1 0.75488100 0.00000000 0.25883800 1
Nb Nb3 1 0.75488100 0.00000000 0.74116200 1
Nb Nb4 1 0.25540800 0.50000000 0.74099400 1
O O5 1 0.51322600 0.26705700 0.19759800 1
O O6 1 0.51322600 0.73294300 0.19759800 1
O O7 1 0.51322600 0.26705700 0.80240200 1
O O8 1 0.51322600 0.73294300 0.80240200 1
O O9 1 0.99156300 0.25748400 0.26376600 1
O O10 1 0.99156300 0.74251600 0.26376600 1
O O11 1 0.99156300 0.25748400 0.73623400 1
O O12 1 0.99156300 0.74251600 0.73623400 1
O O13 1 0.16770300 0.50000000 0.00000000 1
O O14 1 0.80262600 0.00000000 0.00000000 1
O O15 1 0.30995600 0.50000000 0.50000000 1
O O16 1 0.67957300 0.00000000 0.50000000 1
|
# generated using pymatgen
data_ThNb4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57615400
_cell_length_b 5.60465800
_cell_length_c 7.90657800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThNb4O12
_chemical_formula_sum 'Th1 Nb4 O12'
_cell_volume 247.09982391
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75670700 0.50000000 0.00000000 1.0
Nb Nb1 1 0.25540800 0.50000000 0.25900600 1.0
Nb Nb2 1 0.75488100 0.00000000 0.25883800 1.0
Nb Nb3 1 0.75488100 0.00000000 0.74116200 1.0
Nb Nb4 1 0.25540800 0.50000000 0.74099400 1.0
O O5 1 0.51322600 0.26705700 0.19759800 1.0
O O6 1 0.51322600 0.73294300 0.19759800 1.0
O O7 1 0.51322600 0.26705700 0.80240200 1.0
O O8 1 0.51322600 0.73294300 0.80240200 1.0
O O9 1 0.99156300 0.25748400 0.26376600 1.0
O O10 1 0.99156300 0.74251600 0.26376600 1.0
O O11 1 0.99156300 0.25748400 0.73623400 1.0
O O12 1 0.99156300 0.74251600 0.73623400 1.0
O O13 1 0.16770300 0.50000000 0.00000000 1.0
O O14 1 0.80262600 0.00000000 0.00000000 1.0
O O15 1 0.30995600 0.50000000 0.50000000 1.0
O O16 1 0.67957300 0.00000000 0.50000000 1.0
|
[
[
4.219514764878,
2.802329,
4.299639245385321e-16
],
[
1.424194340832,
2.802329,
2.047851141468
],
[
4.209332707674,
0,
2.0465228363640002
],
[
4.209332707674,
0,
5.860055163636
],
[
1.424194340832,
2.802329,
5.858726858532
],
[
2.8618272128039997,
1.4967631515059998,
1.5623239996440001
],
[
2.861827212803999,
4.107894848493999,
1.5623239996440004
],
[
2.8618272128039997,
1.4967631515059998,
6.344254000356
],
[
2.861827212803999,
4.107894848493999,
6.344254000356
],
[
5.529107988702,
1.4431097604719998,
2.0854864527480004
],
[
5.529107988702,
4.161548239528,
2.0854864527480004
],
[
5.529107988702,
1.4431097604719998,
5.821091547252
],
[
5.529107988702,
4.161548239528,
5.821091547252001
],
[
0.9351377542619997,
2.802329,
2.2885383487633024e-16
],
[
4.475566180404,
0,
2.740493898601952e-16
],
[
1.7283623892239999,
2.802329,
3.9532890000000003
],
[
3.7894037022419997,
0,
3.9532890000000003
]
] |
[
[
5.576154,
0,
3.414409573826355e-16
],
[
-3.431863240007803e-16,
5.604658,
3.431863240007803e-16
],
[
0,
0,
7.906578
]
] |
[
90,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.214413
| 1.6506
| 0.055131
| 25
| 25
|
[
"Nb",
"O",
"Th"
] |
mp-570150
|
mp-570150
|
CaAlSi
|
# generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20560495
_cell_length_b 4.20560495
_cell_length_c 26.28603700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001496
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAlSi
_chemical_formula_sum 'Ca6 Al6 Si6'
_cell_volume 402.63602662
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.33287400 1
Ca Ca1 1 0.00000000 0.00000000 0.83287400 1
Ca Ca2 1 0.00000000 0.00000000 0.16712600 1
Ca Ca3 1 0.00000000 0.00000000 0.00000000 1
Ca Ca4 1 0.00000000 0.00000000 0.66712600 1
Ca Ca5 1 0.00000000 0.00000000 0.50000000 1
Al Al6 1 0.33333300 0.66666700 0.40944900 1
Al Al7 1 0.33333300 0.66666700 0.25000000 1
Al Al8 1 0.33333300 0.66666700 0.09055100 1
Al Al9 1 0.66666700 0.33333300 0.90944900 1
Al Al10 1 0.66666700 0.33333300 0.75000000 1
Al Al11 1 0.66666700 0.33333300 0.59055100 1
Si Si12 1 0.33333300 0.66666700 0.57857400 1
Si Si13 1 0.33333300 0.66666700 0.92142600 1
Si Si14 1 0.33333300 0.66666700 0.75000000 1
Si Si15 1 0.66666700 0.33333300 0.25000000 1
Si Si16 1 0.66666700 0.33333300 0.07857400 1
Si Si17 1 0.66666700 0.33333300 0.42142600 1
|
# generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20560495
_cell_length_b 4.20560495
_cell_length_c 26.28603700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAlSi
_chemical_formula_sum 'Ca6 Al6 Si6'
_cell_volume 402.63608717
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.33287400 1.0
Ca Ca1 1 0.00000000 0.00000000 0.83287400 1.0
Ca Ca2 1 0.00000000 0.00000000 0.16712600 1.0
Ca Ca3 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca4 1 0.00000000 0.00000000 0.66712600 1.0
Ca Ca5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.33333333 0.66666667 0.40944900 1.0
Al Al7 1 0.33333333 0.66666667 0.25000000 1.0
Al Al8 1 0.33333333 0.66666667 0.09055100 1.0
Al Al9 1 0.66666667 0.33333333 0.90944900 1.0
Al Al10 1 0.66666667 0.33333333 0.75000000 1.0
Al Al11 1 0.66666667 0.33333333 0.59055100 1.0
Si Si12 1 0.33333333 0.66666667 0.57857400 1.0
Si Si13 1 0.33333333 0.66666667 0.92142600 1.0
Si Si14 1 0.33333333 0.66666667 0.75000000 1.0
Si Si15 1 0.66666667 0.33333333 0.25000000 1.0
Si Si16 1 0.66666667 0.33333333 0.07857400 1.0
Si Si17 1 0.66666667 0.33333333 0.42142600 1.0
|
[
[
0,
0,
17.536098719662
],
[
0,
0,
4.393080219662
],
[
0,
0,
21.892956780338
],
[
0,
0,
0
],
[
0,
0,
8.749938280338
],
[
0,
0,
13.1430185
],
[
2.1028019995136114,
1.214053666501245,
15.523245436387002
],
[
2.1028019995136114,
1.214053666501245,
19.714527750000002
],
[
2.1028019995136114,
1.214053666501245,
23.905810063613
],
[
-1.117831901080991e-15,
2.4281073330024907,
2.3802269363870017
],
[
-1.117831901080991e-15,
2.4281073330024907,
6.571509250000001
],
[
-1.117831901080991e-15,
2.4281073330024907,
10.762791563613
],
[
2.1028019995136114,
1.214053666501245,
11.077619428762
],
[
2.1028019995136114,
1.214053666501245,
2.0653990712380046
],
[
2.1028019995136114,
1.214053666501245,
6.571509250000001
],
[
-1.117831901080991e-15,
2.4281073330024907,
19.714527750000002
],
[
-1.117831901080991e-15,
2.4281073330024907,
24.220637928762
],
[
-1.117831901080991e-15,
2.4281073330024907,
15.208417571238002
]
] |
[
[
4.205603999027224,
0,
1.1913506522296315e-15
],
[
-2.1028019995136127,
3.6421609995037354,
2.575190320247882e-16
],
[
0,
0,
26.286037
]
] |
[
20,
20,
20,
20,
20,
20,
13,
13,
13,
13,
13,
13,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.365389
| 0
| 0
| 194
| 194
|
[
"Ca",
"Al",
"Si"
] |
mp-1179971
|
mp-1179971
|
Nd2Al2Fe15
|
# generated using pymatgen
data_Nd2Al2Fe15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47086642
_cell_length_b 6.47086642
_cell_length_c 6.47086656
_cell_angle_alpha 82.67557479
_cell_angle_beta 82.67557479
_cell_angle_gamma 82.67557900
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Al2Fe15
_chemical_formula_sum 'Nd2 Al2 Fe15'
_cell_volume 264.83569582
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65167600 0.65167600 0.65167600 1
Nd Nd1 1 0.34832400 0.34832400 0.34832400 1
Al Al2 1 0.89759300 0.89759300 0.89759300 1
Al Al3 1 0.10240700 0.10240700 0.10240700 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.71057800 0.28942200 0.00000000 1
Fe Fe8 1 0.00000000 0.71057800 0.28942200 1
Fe Fe9 1 0.28942200 0.00000000 0.71057800 1
Fe Fe10 1 0.00000000 0.28942200 0.71057800 1
Fe Fe11 1 0.71057800 0.00000000 0.28942200 1
Fe Fe12 1 0.28942200 0.71057800 0.00000000 1
Fe Fe13 1 0.34068200 0.34068200 0.84700800 1
Fe Fe14 1 0.84700800 0.34068200 0.34068200 1
Fe Fe15 1 0.34068200 0.84700800 0.34068200 1
Fe Fe16 1 0.65931800 0.65931800 0.15299200 1
Fe Fe17 1 0.15299200 0.65931800 0.65931800 1
Fe Fe18 1 0.65931800 0.15299200 0.65931800 1
|
# generated using pymatgen
data_Nd2Al2Fe15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54797586
_cell_length_b 8.54797586
_cell_length_c 12.55568969
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Al2Fe15
_chemical_formula_sum 'Nd6 Al6 Fe45'
_cell_volume 794.50709496
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.33333333 0.66666667 0.31834267 1.0
Nd Nd1 1 0.33333333 0.66666667 0.01499067 1.0
Nd Nd2 1 0.00000000 0.00000000 0.65167600 1.0
Nd Nd3 1 0.00000000 0.00000000 0.34832400 1.0
Nd Nd4 1 0.66666667 0.33333333 0.98500933 1.0
Nd Nd5 1 0.66666667 0.33333333 0.68165733 1.0
Al Al6 1 0.33333333 0.66666667 0.56425967 1.0
Al Al7 1 0.33333333 0.66666667 0.76907367 1.0
Al Al8 1 0.00000000 0.00000000 0.89759300 1.0
Al Al9 1 0.00000000 0.00000000 0.10240700 1.0
Al Al10 1 0.66666667 0.33333333 0.23092633 1.0
Al Al11 1 0.66666667 0.33333333 0.43574033 1.0
Fe Fe12 1 0.16666667 0.33333333 0.83333333 1.0
Fe Fe13 1 0.33333333 0.16666667 0.16666667 1.0
Fe Fe14 1 0.83333333 0.16666667 0.16666667 1.0
Fe Fe15 1 0.37724467 0.33333333 0.33333333 1.0
Fe Fe16 1 0.00000000 0.71057800 0.00000000 1.0
Fe Fe17 1 0.28942200 0.28942200 0.00000000 1.0
Fe Fe18 1 0.00000000 0.28942200 0.00000000 1.0
Fe Fe19 1 0.71057800 0.71057800 0.00000000 1.0
Fe Fe20 1 0.95608867 0.33333333 0.33333333 1.0
Fe Fe21 1 0.16455800 0.32911600 0.17612400 1.0
Fe Fe22 1 0.67088400 0.83544200 0.17612400 1.0
Fe Fe23 1 0.16455800 0.83544200 0.17612400 1.0
Fe Fe24 1 0.50210867 0.00421733 0.15720933 1.0
Fe Fe25 1 0.99578267 0.49789133 0.15720933 1.0
Fe Fe26 1 0.50210867 0.49789133 0.15720933 1.0
Fe Fe27 1 0.83333333 0.66666667 0.16666667 1.0
Fe Fe28 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe29 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe30 1 0.04391133 0.66666667 0.66666667 1.0
Fe Fe31 1 0.66666667 0.04391133 0.33333333 1.0
Fe Fe32 1 0.95608867 0.62275533 0.33333333 1.0
Fe Fe33 1 0.66666667 0.62275533 0.33333333 1.0
Fe Fe34 1 0.37724467 0.04391133 0.33333333 1.0
Fe Fe35 1 0.62275533 0.66666667 0.66666667 1.0
Fe Fe36 1 0.83122467 0.66244933 0.50945733 1.0
Fe Fe37 1 0.33755067 0.16877533 0.50945733 1.0
Fe Fe38 1 0.83122467 0.16877533 0.50945733 1.0
Fe Fe39 1 0.16877533 0.33755067 0.49054267 1.0
Fe Fe40 1 0.66244933 0.83122467 0.49054267 1.0
Fe Fe41 1 0.16877533 0.83122467 0.49054267 1.0
Fe Fe42 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe43 1 0.66666667 0.83333333 0.83333333 1.0
Fe Fe44 1 0.16666667 0.83333333 0.83333333 1.0
Fe Fe45 1 0.71057800 0.00000000 0.00000000 1.0
Fe Fe46 1 0.33333333 0.37724467 0.66666667 1.0
Fe Fe47 1 0.62275533 0.95608867 0.66666667 1.0
Fe Fe48 1 0.33333333 0.95608867 0.66666667 1.0
Fe Fe49 1 0.04391133 0.37724467 0.66666667 1.0
Fe Fe50 1 0.28942200 0.00000000 0.00000000 1.0
Fe Fe51 1 0.49789133 0.99578267 0.84279067 1.0
Fe Fe52 1 0.00421733 0.50210867 0.84279067 1.0
Fe Fe53 1 0.49789133 0.50210867 0.84279067 1.0
Fe Fe54 1 0.83544200 0.67088400 0.82387600 1.0
Fe Fe55 1 0.32911600 0.16455800 0.82387600 1.0
Fe Fe56 1 0.83544200 0.16455800 0.82387600 1.0
|
[
[
2.488346329221013,
2.2212290310431575,
2.828660822219958
],
[
4.655423061406716,
4.1556758938059986,
5.292114152286415
],
[
0.7315719919860136,
0.6530397026390284,
0.8316242028142737
],
[
6.412197398641716,
5.723865222210129,
7.2891507716921
],
[
0,
0,
3.23543328
],
[
0.36285202247385173,
3.1884524624245785,
0.4124771036265935
],
[
3.2090326728400136,
2.378025271517138e-18,
0.4124771036265935
],
[
4.770570753299476,
1.845616577159693,
0.824954207253187
],
[
1.8575293084774038,
3.2997036266340043e-17,
4.836815315043311
],
[
0.5156693288508492,
4.531288347689464,
2.4590054522098748
],
[
4.560536037202622,
2.831488413540368e-18,
2.4590054522098748
],
[
0.2100347160968542,
1.8456165771596924,
4.836815315043311
],
[
2.373198637328253,
4.531288347689464,
0.824954207253187
],
[
4.710015747089894,
4.204408201241696,
2.0778051327830336
],
[
4.3425729208277035,
0.9756154382625223,
4.936477350699917
],
[
1.4603823928731088,
4.204408201241696,
4.936477350699917
],
[
2.433753643537837,
2.172496723607461,
6.04296984172334
],
[
2.801196469800028,
5.401289486586634,
3.184297623806458
],
[
5.683386997754622,
2.172496723607461,
3.184297623806458
]
] |
[
[
6.418065345680027,
0,
0.824954207253187
],
[
0.7257040449477035,
6.376904924849157,
0.824954207253187
],
[
0,
0,
6.47086656
]
] |
[
60,
60,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.035554
| 0
| 0.054829
| 166
| 166
|
[
"Al",
"Fe",
"Nd"
] |
mp-7561
|
mp-7561
|
SrPd3O4
|
# generated using pymatgen
data_SrPd3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92338300
_cell_length_b 5.92338300
_cell_length_c 5.92338300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPd3O4
_chemical_formula_sum 'Sr2 Pd6 O8'
_cell_volume 207.83057721
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.50000000 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75000000 0.00000000 0.50000000 1
Pd Pd3 1 0.00000000 0.50000000 0.25000000 1
Pd Pd4 1 0.00000000 0.50000000 0.75000000 1
Pd Pd5 1 0.25000000 0.00000000 0.50000000 1
Pd Pd6 1 0.50000000 0.75000000 0.00000000 1
Pd Pd7 1 0.50000000 0.25000000 0.00000000 1
O O8 1 0.75000000 0.25000000 0.25000000 1
O O9 1 0.25000000 0.25000000 0.75000000 1
O O10 1 0.25000000 0.75000000 0.25000000 1
O O11 1 0.75000000 0.75000000 0.75000000 1
O O12 1 0.25000000 0.25000000 0.25000000 1
O O13 1 0.75000000 0.75000000 0.25000000 1
O O14 1 0.75000000 0.25000000 0.75000000 1
O O15 1 0.25000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_SrPd3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92338300
_cell_length_b 5.92338300
_cell_length_c 5.92338300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPd3O4
_chemical_formula_sum 'Sr2 Pd6 O8'
_cell_volume 207.83057721
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd2 1 0.75000000 0.00000000 0.50000000 1.0
Pd Pd3 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd4 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd5 1 0.25000000 0.00000000 0.50000000 1.0
Pd Pd6 1 0.50000000 0.75000000 0.00000000 1.0
Pd Pd7 1 0.50000000 0.25000000 0.00000000 1.0
O O8 1 0.75000000 0.25000000 0.25000000 1.0
O O9 1 0.25000000 0.25000000 0.75000000 1.0
O O10 1 0.25000000 0.75000000 0.25000000 1.0
O O11 1 0.75000000 0.75000000 0.75000000 1.0
O O12 1 0.25000000 0.25000000 0.25000000 1.0
O O13 1 0.75000000 0.75000000 0.25000000 1.0
O O14 1 0.75000000 0.25000000 0.75000000 1.0
O O15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.9616915,
2.9616915,
2.9616915000000006
],
[
0,
0,
0
],
[
4.44253725,
0,
2.9616915000000006
],
[
-1.8135130077684618e-16,
2.9616915,
1.4808457500000003
],
[
-1.8135130077684618e-16,
2.9616915,
4.44253725
],
[
1.48084575,
0,
2.9616915
],
[
2.9616914999999997,
4.44253725,
4.533782519421154e-16
],
[
2.9616915,
1.48084575,
2.7202695116526925e-16
],
[
4.44253725,
1.48084575,
1.4808457500000005
],
[
1.48084575,
1.48084575,
4.44253725
],
[
1.4808457499999998,
4.44253725,
1.4808457500000005
],
[
4.44253725,
4.44253725,
4.442537250000001
],
[
1.48084575,
1.48084575,
1.4808457500000003
],
[
4.44253725,
4.44253725,
1.4808457500000005
],
[
4.44253725,
1.48084575,
4.442537250000001
],
[
1.4808457499999998,
4.44253725,
4.442537250000001
]
] |
[
[
5.923383,
0,
3.6270260155369235e-16
],
[
-3.6270260155369235e-16,
5.923383,
3.6270260155369235e-16
],
[
0,
0,
5.923383
]
] |
[
38,
38,
46,
46,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.479255
| 0.0144
| 0
| 223
| 223
|
[
"O",
"Pd",
"Sr"
] |
mp-1206270
|
mp-1206270
|
LuInNi4
|
# generated using pymatgen
data_LuInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94886217
_cell_length_b 4.94886217
_cell_length_c 4.94886217
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuInNi4
_chemical_formula_sum 'Lu1 In1 Ni4'
_cell_volume 85.70399723
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.62558900 0.62558900 0.62558900 1
Ni Ni3 1 0.62558900 0.62558900 0.12323300 1
Ni Ni4 1 0.62558900 0.12323300 0.62558900 1
Ni Ni5 1 0.12323300 0.62558900 0.62558900 1
|
# generated using pymatgen
data_LuInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99874800
_cell_length_b 6.99874800
_cell_length_c 6.99874800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuInNi4
_chemical_formula_sum 'Lu4 In4 Ni16'
_cell_volume 342.81598879
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu2 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu3 1 0.25000000 0.75000000 0.25000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.62558900 0.87441100 0.12558900 1.0
Ni Ni9 1 0.62558900 0.12558900 0.87441100 1.0
Ni Ni10 1 0.87441100 0.87441100 0.37441100 1.0
Ni Ni11 1 0.87441100 0.12558900 0.62558900 1.0
Ni Ni12 1 0.62558900 0.37441100 0.62558900 1.0
Ni Ni13 1 0.62558900 0.62558900 0.37441100 1.0
Ni Ni14 1 0.87441100 0.37441100 0.87441100 1.0
Ni Ni15 1 0.87441100 0.62558900 0.12558900 1.0
Ni Ni16 1 0.12558900 0.87441100 0.62558900 1.0
Ni Ni17 1 0.12558900 0.12558900 0.37441100 1.0
Ni Ni18 1 0.37441100 0.87441100 0.87441100 1.0
Ni Ni19 1 0.37441100 0.12558900 0.12558900 1.0
Ni Ni20 1 0.12558900 0.37441100 0.12558900 1.0
Ni Ni21 1 0.12558900 0.62558900 0.87441100 1.0
Ni Ni22 1 0.37441100 0.37441100 0.37441100 1.0
Ni Ni23 1 0.37441100 0.62558900 0.62558900 1.0
|
[
[
4.285840359047784,
3.0305467809656754,
7.423293255000001
],
[
0,
0,
0
],
[
4.2925719856383955,
1.5128934010775195,
4.94886217
],
[
2.857226906031855,
3.542777879342576,
4.94886217
],
[
2.139554366228587,
1.512893401077519,
3.7058168678637404
],
[
2.139554366228586,
1.512893401077519,
6.1919074721362595
]
] |
[
[
4.285840359047785,
0,
2.474431085
],
[
1.4286134530159278,
4.040729041287567,
2.4744310850000004
],
[
0,
0,
4.94886217
]
] |
[
71,
49,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.413224
| 0
| 0
| 216
| 216
|
[
"In",
"Lu",
"Ni"
] |
mp-755659
|
mp-755659
|
DyHO2
|
# generated using pymatgen
data_DyHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54835600
_cell_length_b 5.00488200
_cell_length_c 11.11406900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyHO2
_chemical_formula_sum 'Dy4 H4 O8'
_cell_volume 197.37589694
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.07611200 0.85477700 1
Dy Dy1 1 0.25000000 0.42388800 0.35477700 1
Dy Dy2 1 0.75000000 0.57611200 0.64522300 1
Dy Dy3 1 0.75000000 0.92388800 0.14522300 1
H H4 1 0.25000000 0.11849500 0.58983600 1
H H5 1 0.25000000 0.38150500 0.08983600 1
H H6 1 0.75000000 0.61849500 0.91016400 1
H H7 1 0.75000000 0.88150500 0.41016400 1
O O8 1 0.25000000 0.19244400 0.06126400 1
O O9 1 0.75000000 0.18044600 0.30675800 1
O O10 1 0.75000000 0.31955400 0.80675800 1
O O11 1 0.25000000 0.30755600 0.56126400 1
O O12 1 0.75000000 0.69244400 0.43873600 1
O O13 1 0.25000000 0.68044600 0.19324200 1
O O14 1 0.25000000 0.81955400 0.69324200 1
O O15 1 0.75000000 0.80755600 0.93873600 1
|
# generated using pymatgen
data_DyHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54835600
_cell_length_b 5.00488200
_cell_length_c 11.11406900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyHO2
_chemical_formula_sum 'Dy4 H4 O8'
_cell_volume 197.37589694
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.07611200 0.85477700 1.0
Dy Dy1 1 0.25000000 0.42388800 0.35477700 1.0
Dy Dy2 1 0.75000000 0.57611200 0.64522300 1.0
Dy Dy3 1 0.75000000 0.92388800 0.14522300 1.0
H H4 1 0.25000000 0.11849500 0.58983600 1.0
H H5 1 0.25000000 0.38150500 0.08983600 1.0
H H6 1 0.75000000 0.61849500 0.91016400 1.0
H H7 1 0.75000000 0.88150500 0.41016400 1.0
O O8 1 0.25000000 0.19244400 0.06126400 1.0
O O9 1 0.75000000 0.18044600 0.30675800 1.0
O O10 1 0.75000000 0.31955400 0.80675800 1.0
O O11 1 0.25000000 0.30755600 0.56126400 1.0
O O12 1 0.75000000 0.69244400 0.43873600 1.0
O O13 1 0.25000000 0.68044600 0.19324200 1.0
O O14 1 0.25000000 0.81955400 0.69324200 1.0
O O15 1 0.75000000 0.80755600 0.93873600 1.0
|
[
[
0.887089,
0.380931578784,
9.500050557613001
],
[
0.8870889999999999,
2.121509421216,
3.9430160576130007
],
[
2.661267,
2.883372578784,
7.171052942387001
],
[
2.6612669999999996,
4.6239504212160005,
1.6140184423870005
],
[
0.887089,
0.5930534925900001,
6.5554780026840005
],
[
0.8870889999999999,
1.90938750741,
0.9984435026840002
],
[
2.661267,
3.0954944925900003,
10.115625497316001
],
[
2.6612669999999996,
4.41182850741,
4.558590997316
],
[
0.8870889999999999,
0.9631595116080001,
0.6808923232160001
],
[
2.661267,
0.903110937372,
3.409329578302
],
[
2.661267,
1.599330062628,
8.966364078302
],
[
0.8870889999999999,
1.539281488392,
6.237926823216
],
[
2.661267,
3.4656005116079998,
4.8761421767840005
],
[
0.8870889999999998,
3.405551937372,
2.147704921698
],
[
0.8870889999999998,
4.101771062628,
7.704739421698001
],
[
2.6612669999999996,
4.041722488392001,
10.433176676784
]
] |
[
[
3.548356,
0,
2.172741408817653e-16
],
[
-3.0646063607051017e-16,
5.004882,
3.0646063607051017e-16
],
[
0,
0,
11.114069
]
] |
[
66,
66,
66,
66,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.985444
| 4.5239
| 0.001218
| 62
| 62
|
[
"Dy",
"H",
"O"
] |
mp-1220978
|
mp-1220978
|
NaMnCuSe2
|
# generated using pymatgen
data_NaMnCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13552773
_cell_length_b 4.13552773
_cell_length_c 7.19320400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999576
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMnCuSe2
_chemical_formula_sum 'Na1 Mn1 Cu1 Se2'
_cell_volume 106.54054226
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66666700 0.33333300 0.98791500 1
Mn Mn1 1 0.33333300 0.66666700 0.39253100 1
Cu Cu2 1 0.00000000 0.00000000 0.62600600 1
Se Se3 1 0.00000000 0.00000000 0.25789100 1
Se Se4 1 0.33333300 0.66666700 0.73565800 1
|
# generated using pymatgen
data_NaMnCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13552773
_cell_length_b 4.13552773
_cell_length_c 7.19320400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMnCuSe2
_chemical_formula_sum 'Na1 Mn1 Cu1 Se2'
_cell_volume 106.54053746
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66666667 0.33333333 0.98791500 1.0
Mn Mn1 1 0.33333333 0.66666667 0.39253100 1.0
Cu Cu2 1 0.00000000 0.00000000 0.62600600 1.0
Se Se3 1 0.00000000 0.00000000 0.25789100 1.0
Se Se4 1 0.33333333 0.66666667 0.73565800 1.0
|
[
[
7.65226399845137e-17,
2.3876479971504674,
0.08692987034000065
],
[
2.067763997517976,
1.1938239985752335,
4.369648440676001
],
[
0,
0,
2.690215136776
],
[
0,
0,
5.338141427236
],
[
2.067763997517976,
1.1938239985752335,
1.9014659317680005
]
] |
[
[
4.135527995035951,
0,
1.171499735909417e-15
],
[
-2.067763997517975,
3.581471995725701,
2.53228039866481e-16
],
[
0,
0,
7.193204
]
] |
[
11,
25,
29,
34,
34
] |
[
1,
1,
1
] | -0.757493
| 0.4518
| 0.005217
| 156
| 156
|
[
"Cu",
"Mn",
"Na",
"Se"
] |
mp-648519
|
mp-648519
|
ThMn4(CuO4)3
|
# generated using pymatgen
data_ThMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49381701
_cell_length_b 6.49381701
_cell_length_c 6.49381701
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThMn4(CuO4)3
_chemical_formula_sum 'Th1 Mn4 Cu3 O12'
_cell_volume 210.80370955
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1
Cu Cu7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.52895800 0.69978600 0.82917200 1
O O9 1 0.12938600 0.30021400 0.82917200 1
O O10 1 0.69978600 0.82917200 0.52895800 1
O O11 1 0.30021400 0.17082800 0.47104200 1
O O12 1 0.87061400 0.69978600 0.17082800 1
O O13 1 0.47104200 0.30021400 0.17082800 1
O O14 1 0.69978600 0.17082800 0.87061400 1
O O15 1 0.82917200 0.12938600 0.30021400 1
O O16 1 0.82917200 0.52895800 0.69978600 1
O O17 1 0.17082800 0.87061400 0.69978600 1
O O18 1 0.17082800 0.47104200 0.30021400 1
O O19 1 0.30021400 0.82917200 0.12938600 1
|
# generated using pymatgen
data_ThMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49841400
_cell_length_b 7.49841400
_cell_length_c 7.49841400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThMn4(CuO4)3
_chemical_formula_sum 'Th2 Mn8 Cu6 O24'
_cell_volume 421.60741875
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn4 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn9 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.32917200 0.19978600 0.50000000 1.0
O O17 1 0.32917200 0.80021400 0.50000000 1.0
O O18 1 0.19978600 0.50000000 0.32917200 1.0
O O19 1 0.30021400 0.00000000 0.17082800 1.0
O O20 1 0.17082800 0.69978600 0.00000000 1.0
O O21 1 0.17082800 0.30021400 0.00000000 1.0
O O22 1 0.69978600 0.00000000 0.17082800 1.0
O O23 1 0.50000000 0.32917200 0.80021400 1.0
O O24 1 0.50000000 0.32917200 0.19978600 1.0
O O25 1 0.00000000 0.17082800 0.69978600 1.0
O O26 1 0.00000000 0.17082800 0.30021400 1.0
O O27 1 0.80021400 0.50000000 0.32917200 1.0
O O28 1 0.82917200 0.69978600 0.00000000 1.0
O O29 1 0.82917200 0.30021400 0.00000000 1.0
O O30 1 0.69978600 0.00000000 0.82917200 1.0
O O31 1 0.80021400 0.50000000 0.67082800 1.0
O O32 1 0.67082800 0.19978600 0.50000000 1.0
O O33 1 0.67082800 0.80021400 0.50000000 1.0
O O34 1 0.19978600 0.50000000 0.67082800 1.0
O O35 1 0.00000000 0.82917200 0.30021400 1.0
O O36 1 0.00000000 0.82917200 0.69978600 1.0
O O37 1 0.50000000 0.67082800 0.19978600 1.0
O O38 1 0.50000000 0.67082800 0.80021400 1.0
O O39 1 0.30021400 0.00000000 0.82917200 1.0
|
[
[
0,
0,
0
],
[
-4.440892098500626e-16,
5.302179385688382,
3.2469085049999995
],
[
3.0612146962974953,
5.302179385688382,
-1.0823028354798607
],
[
1.5306073481487477,
2.651089692844191,
1.0823028347600698
],
[
4.591822044446244,
2.6510896928441907,
-3.2469085057197895
],
[
-4.440892098500626e-16,
5.302179385688382,
-4.440892098500626e-16
],
[
4.591822044446244,
2.6510896928441907,
-7.197895612875982e-10
],
[
1.5306073481487477,
2.651089692844191,
4.32921133976007
],
[
-1.6192540033241316,
4.616151603691705,
2.289970972237546
],
[
-0.3960783246951481,
2.497549182193427,
0.560139338499327
],
[
1.9649018771124733,
1.5917884820950516,
-0.5601393387452469
],
[
1.0963128191850222,
3.7103909035933302,
2.724745008265388
],
[
3.457293020992643,
2.804630203494955,
1.6044663310208127
],
[
4.680468699621627,
0.6860277819966768,
-0.12536530271740537
],
[
-0.1268628594439615,
1.5917884820950519,
4.454576642003607
],
[
1.746116862768091,
4.396418685590008,
0.1253653017100077
],
[
-0.700234494489875,
4.396418685590008,
-1.6044663314529952
],
[
1.315097833529404,
0.9057607000983752,
2.0392403678101325
],
[
3.7614491907873697,
0.9057607000983751,
3.7690720009731353
],
[
3.1880775557414562,
3.7103909035933302,
-2.289970972483466
]
] |
[
[
6.1224293925949915,
0,
-2.1646056709597192
],
[
-3.061214696297496,
5.302179385688382,
-2.1646056695201406
],
[
0,
0,
6.49381701
]
] |
[
90,
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.949012
| 0
| 0.035532
| 204
| 204
|
[
"Cu",
"Mn",
"O",
"Th"
] |
mp-1205619
|
mp-1205619
|
Nd2CdRh2
|
# generated using pymatgen
data_Nd2CdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58032600
_cell_length_b 7.58032600
_cell_length_c 3.98634700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2CdRh2
_chemical_formula_sum 'Nd4 Cd2 Rh4'
_cell_volume 229.06084936
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67029400 0.17029400 0.50000000 1
Nd Nd1 1 0.32970600 0.82970600 0.50000000 1
Nd Nd2 1 0.17029400 0.32970600 0.50000000 1
Nd Nd3 1 0.82970600 0.67029400 0.50000000 1
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1
Rh Rh6 1 0.13156700 0.63156700 0.00000000 1
Rh Rh7 1 0.86843300 0.36843300 0.00000000 1
Rh Rh8 1 0.63156700 0.86843300 0.00000000 1
Rh Rh9 1 0.36843300 0.13156700 0.00000000 1
|
# generated using pymatgen
data_Nd2CdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58032600
_cell_length_b 7.58032600
_cell_length_c 3.98634700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2CdRh2
_chemical_formula_sum 'Nd4 Cd2 Rh4'
_cell_volume 229.06084936
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17029400 0.67029400 0.50000000 1.0
Nd Nd1 1 0.82970600 0.32970600 0.50000000 1.0
Nd Nd2 1 0.32970600 0.17029400 0.50000000 1.0
Nd Nd3 1 0.67029400 0.82970600 0.50000000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh6 1 0.63156700 0.13156700 0.00000000 1.0
Rh Rh7 1 0.36843300 0.86843300 0.00000000 1.0
Rh Rh8 1 0.86843300 0.63156700 0.00000000 1.0
Rh Rh9 1 0.13156700 0.36843300 0.00000000 1.0
|
[
[
1.9931734999999997,
5.081047035844,
1.2908840358440008
],
[
1.9931734999999997,
2.4992789641560007,
6.289441964156001
],
[
1.9931735,
1.2908840358440004,
2.4992789641560007
],
[
1.9931734999999995,
6.289441964156,
5.0810470358440005
],
[
0,
0,
0
],
[
-2.3208054930983646e-16,
3.790163,
3.7901630000000006
],
[
-6.106828326209445e-17,
0.997320750842,
4.787483750842
],
[
-4.0309281535757846e-16,
6.583005249158,
2.792842249158001
],
[
-2.9314883257193095e-16,
4.787483750842,
6.583005249158001
],
[
-1.71012266047742e-16,
2.7928422491580007,
0.9973207508420003
]
] |
[
[
3.986347,
0,
2.4409335469203267e-16
],
[
-4.64161098619673e-16,
7.580326,
4.64161098619673e-16
],
[
0,
0,
7.580326
]
] |
[
60,
60,
60,
60,
48,
48,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.593626
| 0
| 0
| 127
| 127
|
[
"Cd",
"Nd",
"Rh"
] |
mp-567996
|
mp-567996
|
Nb5Si3
|
# generated using pymatgen
data_Nb5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57901137
_cell_length_b 7.57901137
_cell_length_c 7.57901137
_cell_angle_alpha 96.52392615
_cell_angle_beta 96.52392615
_cell_angle_gamma 140.60272683
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5Si3
_chemical_formula_sum 'Nb10 Si6'
_cell_volume 260.14310825
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57596500 0.28071100 0.85667600 1
Nb Nb1 1 0.71928900 0.57596500 0.29525400 1
Nb Nb2 1 0.42403500 0.71928900 0.14332400 1
Nb Nb3 1 0.25000000 0.75000000 0.50000000 1
Nb Nb4 1 0.92403500 0.78071100 0.70474600 1
Nb Nb5 1 0.78071100 0.07596500 0.85667600 1
Nb Nb6 1 0.28071100 0.42403500 0.70474600 1
Nb Nb7 1 0.07596500 0.21928900 0.29525400 1
Nb Nb8 1 0.21928900 0.92403500 0.14332400 1
Nb Nb9 1 0.75000000 0.25000000 0.50000000 1
Si Si10 1 0.16472100 0.66472100 0.82944200 1
Si Si11 1 0.25000000 0.25000000 0.00000000 1
Si Si12 1 0.75000000 0.75000000 0.00000000 1
Si Si13 1 0.66472100 0.83527900 0.50000000 1
Si Si14 1 0.33527900 0.16472100 0.50000000 1
Si Si15 1 0.83527900 0.33527900 0.17055800 1
|
# generated using pymatgen
data_Nb5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09108800
_cell_length_b 10.09108800
_cell_length_c 5.10935800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5Si3
_chemical_formula_sum 'Nb20 Si12'
_cell_volume 520.28621699
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.78071100 0.07596500 0.50000000 1.0
Nb Nb1 1 0.57596500 0.71928900 0.00000000 1.0
Nb Nb2 1 0.21928900 0.92403500 0.50000000 1.0
Nb Nb3 1 0.50000000 0.00000000 0.75000000 1.0
Nb Nb4 1 0.78071100 0.92403500 0.00000000 1.0
Nb Nb5 1 0.57596500 0.28071100 0.50000000 1.0
Nb Nb6 1 0.42403500 0.28071100 0.00000000 1.0
Nb Nb7 1 0.21928900 0.07596500 0.00000000 1.0
Nb Nb8 1 0.42403500 0.71928900 0.50000000 1.0
Nb Nb9 1 0.50000000 0.00000000 0.25000000 1.0
Nb Nb10 1 0.28071100 0.57596500 0.00000000 1.0
Nb Nb11 1 0.07596500 0.21928900 0.50000000 1.0
Nb Nb12 1 0.71928900 0.42403500 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.25000000 1.0
Nb Nb14 1 0.28071100 0.42403500 0.50000000 1.0
Nb Nb15 1 0.07596500 0.78071100 0.00000000 1.0
Nb Nb16 1 0.92403500 0.78071100 0.50000000 1.0
Nb Nb17 1 0.71928900 0.57596500 0.50000000 1.0
Nb Nb18 1 0.92403500 0.21928900 0.00000000 1.0
Nb Nb19 1 0.00000000 0.50000000 0.75000000 1.0
Si Si20 1 0.66472100 0.16472100 0.00000000 1.0
Si Si21 1 0.00000000 0.00000000 0.75000000 1.0
Si Si22 1 0.00000000 0.00000000 0.25000000 1.0
Si Si23 1 0.33527900 0.16472100 0.50000000 1.0
Si Si24 1 0.66472100 0.83527900 0.50000000 1.0
Si Si25 1 0.33527900 0.83527900 0.00000000 1.0
Si Si26 1 0.16472100 0.66472100 0.50000000 1.0
Si Si27 1 0.50000000 0.50000000 0.25000000 1.0
Si Si28 1 0.50000000 0.50000000 0.75000000 1.0
Si Si29 1 0.83527900 0.66472100 0.00000000 1.0
Si Si30 1 0.16472100 0.33527900 0.00000000 1.0
Si Si31 1 0.83527900 0.33527900 0.50000000 1.0
|
[
[
4.100213350019091,
6.112791685877159,
3.7057122701968455
],
[
2.060456145453474,
2.1067780542725316,
1.8239490182343918
],
[
3.115313215914586,
1.0226850706529171,
6.4566379326114935
],
[
2.4051755217637236,
3.5677383782650383,
4.650618629192769
],
[
2.060456144927272,
5.028698702257545,
1.8239490180459983
],
[
3.11531321499792,
6.112791685877159,
6.456637932283304
],
[
5.155070420480204,
5.028698702257545,
8.338401184573947
],
[
5.155070421006405,
2.106778054272531,
8.33840118476234
],
[
4.100213350935758,
1.0226850706529174,
3.705712270525035
],
[
4.810351044169954,
3.5677383782650383,
5.511731573615569
],
[
6.012938804949733,
5.91846411188982,
5.942288045675406
],
[
1.2025877612031148,
1.598897491188913e-16,
8.0095678422114
],
[
3.607763283609345,
4.769190044643185e-16,
8.870680786634201
],
[
2.8153974485142856,
3.5677383782650383,
7.294332994523173
],
[
4.400129117419393,
3.567738378265038,
2.868017208285166
],
[
1.2025877609839457,
1.217012644640257,
4.220062157132933
]
] |
[
[
4.81035104481246,
0,
1.722225888845603
],
[
2.4051755211212176,
7.1354767565300765,
0.861112943962736
],
[
0,
0,
7.57901137
]
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.611573
| 0
| 0.041022
| 140
| 140
|
[
"Nb",
"Si"
] |
mp-1099
|
mp-1099
|
NiGe
|
# generated using pymatgen
data_NiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49685600
_cell_length_b 5.37113300
_cell_length_c 5.81585200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiGe
_chemical_formula_sum 'Ni4 Ge4'
_cell_volume 109.23378973
_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
Ni Ni0 1 0.25000000 0.50649200 0.69000100 1
Ni Ni1 1 0.75000000 0.49350800 0.30999900 1
Ni Ni2 1 0.25000000 0.00649200 0.80999900 1
Ni Ni3 1 0.75000000 0.99350800 0.19000100 1
Ge Ge4 1 0.25000000 0.68939400 0.08882200 1
Ge Ge5 1 0.75000000 0.31060600 0.91117800 1
Ge Ge6 1 0.25000000 0.18939400 0.41117800 1
Ge Ge7 1 0.75000000 0.81060600 0.58882200 1
|
# generated using pymatgen
data_NiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49685600
_cell_length_b 5.37113300
_cell_length_c 5.81585200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiGe
_chemical_formula_sum 'Ni4 Ge4'
_cell_volume 109.23378973
_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
Ni Ni0 1 0.25000000 0.50649200 0.30999900 1.0
Ni Ni1 1 0.75000000 0.49350800 0.69000100 1.0
Ni Ni2 1 0.25000000 0.00649200 0.19000100 1.0
Ni Ni3 1 0.75000000 0.99350800 0.80999900 1.0
Ge Ge4 1 0.25000000 0.68939400 0.91117800 1.0
Ge Ge5 1 0.75000000 0.31060600 0.08882200 1.0
Ge Ge6 1 0.25000000 0.18939400 0.58882200 1.0
Ge Ge7 1 0.75000000 0.81060600 0.41117800 1.0
|
[
[
0.8742139999999998,
2.7204358954360006,
4.012943695852
],
[
2.622642,
2.650697104564,
1.8029083041480003
],
[
0.874214,
0.034869395436000004,
4.710834304147999
],
[
2.6226419999999995,
5.336263604564,
1.1050176958520004
],
[
0.8742139999999998,
3.702826863402,
0.5165756063440002
],
[
2.622642,
1.668306136598,
5.299276393656
],
[
0.8742139999999999,
1.017260363402,
2.391350393656
],
[
2.6226419999999995,
4.353872636598001,
3.424501606344
]
] |
[
[
3.496856,
0,
2.1412067537396086e-16
],
[
-3.2888704181223605e-16,
5.371133,
3.2888704181223605e-16
],
[
0,
0,
5.815852
]
] |
[
28,
28,
28,
28,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.304973
| 0
| 0
| 62
| 62
|
[
"Ni",
"Ge"
] |
mp-1183998
|
mp-1183998
|
Ga3Tc
|
# generated using pymatgen
data_Ga3Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90166327
_cell_length_b 4.90166327
_cell_length_c 4.90166327
_cell_angle_alpha 133.77261128
_cell_angle_beta 133.77261128
_cell_angle_gamma 67.44338465
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3Tc
_chemical_formula_sum 'Ga3 Tc1'
_cell_volume 60.37893312
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Ga Ga1 1 0.25000000 0.75000000 0.50000000 1
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ga3Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84836400
_cell_length_b 3.84836400
_cell_length_c 8.15385800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3Tc
_chemical_formula_sum 'Ga6 Tc2'
_cell_volume 120.75786628
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.75000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga3 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga4 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Tc Tc6 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.4933862621045346,
0.8700547082931448,
0.9401295873184883
],
[
0.4012648606159901,
2.6101641248794354,
0.9401295872185702
],
[
1.447325561360263,
1.7401094165862896,
3.390961222268529
],
[
0,
0,
0
]
] |
[
[
3.5394469628488068,
0,
-1.5107020476315527
],
[
-0.6447958401282822,
3.4802188331725805,
-1.5107020478313888
],
[
0,
0,
4.90166327
]
] |
[
31,
31,
31,
43
] |
[
1,
1,
1
] | -0.05732
| 0
| 0
| 139
| 139
|
[
"Ga",
"Tc"
] |
mp-1227325
|
mp-1227325
|
BaSrMgTeO6
|
# generated using pymatgen
data_BaSrMgTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74800880
_cell_length_b 5.74800880
_cell_length_c 5.74800880
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrMgTeO6
_chemical_formula_sum 'Ba1 Sr1 Mg1 Te1 O6'
_cell_volume 134.28802140
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74015500 0.74015500 0.25984500 1
O O5 1 0.25984500 0.74015500 0.25984500 1
O O6 1 0.74015500 0.25984500 0.25984500 1
O O7 1 0.25984500 0.25984500 0.74015500 1
O O8 1 0.74015500 0.25984500 0.74015500 1
O O9 1 0.25984500 0.74015500 0.74015500 1
|
# generated using pymatgen
data_BaSrMgTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12891200
_cell_length_b 8.12891200
_cell_length_c 8.12891200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrMgTeO6
_chemical_formula_sum 'Ba4 Sr4 Mg4 Te4 O24'
_cell_volume 537.15208591
_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 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
Te Te12 1 0.00000000 0.00000000 0.50000000 1.0
Te Te13 1 0.00000000 0.50000000 0.00000000 1.0
Te Te14 1 0.50000000 0.00000000 0.00000000 1.0
Te Te15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.74015500 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.24015500 0.50000000 1.0
O O18 1 0.00000000 0.00000000 0.25984500 1.0
O O19 1 0.75984500 0.00000000 0.50000000 1.0
O O20 1 0.00000000 0.75984500 0.50000000 1.0
O O21 1 0.00000000 0.00000000 0.74015500 1.0
O O22 1 0.74015500 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.74015500 0.00000000 1.0
O O24 1 0.00000000 0.50000000 0.75984500 1.0
O O25 1 0.75984500 0.50000000 0.00000000 1.0
O O26 1 0.00000000 0.25984500 0.00000000 1.0
O O27 1 0.00000000 0.50000000 0.24015500 1.0
O O28 1 0.24015500 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.24015500 0.00000000 1.0
O O30 1 0.50000000 0.00000000 0.75984500 1.0
O O31 1 0.25984500 0.00000000 0.00000000 1.0
O O32 1 0.50000000 0.75984500 0.00000000 1.0
O O33 1 0.50000000 0.00000000 0.24015500 1.0
O O34 1 0.24015500 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.74015500 0.50000000 1.0
O O36 1 0.50000000 0.50000000 0.25984500 1.0
O O37 1 0.25984500 0.50000000 0.50000000 1.0
O O38 1 0.50000000 0.25984500 0.50000000 1.0
O O39 1 0.50000000 0.50000000 0.74015500 1.0
|
[
[
1.659307213992168,
1.173307383085619,
2.8740043999999982
],
[
4.977921641976505,
3.51992214925686,
8.6220132
],
[
0,
0,
0
],
[
3.3186144279843366,
2.3466147661712395,
5.748008799999998
],
[
4.912578123889494,
3.4737173045109486,
5.748008799999999
],
[
2.5216325800317585,
3.4737173045109486,
7.1284218533639985
],
[
2.5216325800317585,
3.4737173045109486,
4.367595746635999
],
[
1.7246507320791804,
1.2195122278315313,
5.748008799999999
],
[
4.115596275936915,
1.2195122278315313,
4.367595746635999
],
[
4.115596275936915,
1.2195122278315313,
7.1284218533639985
]
] |
[
[
4.977921641976506,
0,
2.8740044000000005
],
[
1.6593072139921679,
4.693229532342481,
2.8740044
],
[
0,
0,
5.748008799999999
]
] |
[
56,
38,
12,
52,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.685521
| 1.9918
| 0.007189
| 216
| 216
|
[
"Ba",
"Mg",
"O",
"Sr",
"Te"
] |
mp-569054
|
mp-569054
|
La2Co3
|
# generated using pymatgen
data_La2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69328602
_cell_length_b 5.69328602
_cell_length_c 7.74250400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.14858681
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Co3
_chemical_formula_sum 'La4 Co6'
_cell_volume 191.82882466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84954900 0.15045100 0.58828300 1
La La1 1 0.15045100 0.84954900 0.41171700 1
La La2 1 0.34954900 0.65045100 0.91171700 1
La La3 1 0.65045100 0.34954900 0.08828300 1
Co Co4 1 0.83873500 0.66126500 0.75000000 1
Co Co5 1 0.16126500 0.33873500 0.25000000 1
Co Co6 1 0.33873500 0.16126500 0.75000000 1
Co Co7 1 0.66126500 0.83873500 0.25000000 1
Co Co8 1 0.00000000 0.00000000 0.00000000 1
Co Co9 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_La2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79878800
_cell_length_b 10.32597000
_cell_length_c 7.74250400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Co3
_chemical_formula_sum 'La8 Co12'
_cell_volume 383.65764962
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.65045100 0.08828300 1.0
La La1 1 0.50000000 0.84954900 0.91171700 1.0
La La2 1 0.50000000 0.65045100 0.41171700 1.0
La La3 1 0.00000000 0.84954900 0.58828300 1.0
La La4 1 0.50000000 0.15045100 0.08828300 1.0
La La5 1 0.00000000 0.34954900 0.91171700 1.0
La La6 1 0.00000000 0.15045100 0.41171700 1.0
La La7 1 0.50000000 0.34954900 0.58828300 1.0
Co Co8 1 0.25000000 0.91126500 0.25000000 1.0
Co Co9 1 0.25000000 0.58873500 0.75000000 1.0
Co Co10 1 0.75000000 0.91126500 0.25000000 1.0
Co Co11 1 0.75000000 0.58873500 0.75000000 1.0
Co Co12 1 0.00000000 0.50000000 0.50000000 1.0
Co Co13 1 0.50000000 0.50000000 0.00000000 1.0
Co Co14 1 0.75000000 0.41126500 0.25000000 1.0
Co Co15 1 0.75000000 0.08873500 0.75000000 1.0
Co Co16 1 0.25000000 0.41126500 0.25000000 1.0
Co Co17 1 0.25000000 0.08873500 0.75000000 1.0
Co Co18 1 0.50000000 0.00000000 0.50000000 1.0
Co Co19 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-3.921690883082302e-16,
1.5535525131735164,
3.1877205193680003
],
[
2.3993940008177246,
3.609432489164507,
4.554783480632002
],
[
2.399394000817724,
1.5535525131735157,
0.683531480632001
],
[
-7.623955778774261e-16,
3.609432489164507,
7.058972519368001
],
[
-1.1996970004088634,
4.246710053973094,
1.9356260000000005
],
[
3.5990910012265878,
0.9162749483649291,
5.806878000000001
],
[
1.1996970004088623,
4.246710053973094,
1.935626000000002
],
[
1.1996970004088618,
0.9162749483649292,
5.806878000000001
],
[
0,
0,
0
],
[
2.3993940008177246,
1.47569399439027e-16,
3.871252000000001
]
] |
[
[
4.79878800163545,
0,
1.3593860042416028e-15
],
[
-2.3993940008177255,
5.162985002338023,
3.4861322505116874e-16
],
[
0,
0,
7.742504
]
] |
[
57,
57,
57,
57,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.090976
| 0
| 0
| 64
| 64
|
[
"La",
"Co"
] |
mp-763249
|
mp-763249
|
Co3OF5
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64159616
_cell_length_b 5.64159616
_cell_length_c 7.26380136
_cell_angle_alpha 74.24865695
_cell_angle_beta 74.24865695
_cell_angle_gamma 73.91720359
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 208.92943204
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.32693100 0.32693100 0.15481200 1
Co Co1 1 0.34792200 0.34792200 0.68737400 1
Co Co2 1 0.66055000 0.66055000 0.33624500 1
Co Co3 1 0.66171100 0.66171100 0.82236600 1
Co Co4 1 0.00163100 0.00163100 0.50318000 1
Co Co5 1 0.00869400 0.00869400 0.00413100 1
O O6 1 0.55885600 0.55885600 0.63044500 1
O O7 1 0.23716000 0.23716000 0.97257300 1
F F8 1 0.63921200 0.02956400 0.66893100 1
F F9 1 0.96998600 0.36016700 0.32791300 1
F F10 1 0.42191700 0.42191700 0.35930200 1
F F11 1 0.11531200 0.11531200 0.70058800 1
F F12 1 0.76809400 0.76809400 0.03225400 1
F F13 1 0.89561000 0.89561000 0.29984400 1
F F14 1 0.02956400 0.63921200 0.66893100 1
F F15 1 0.36016700 0.96998600 0.32791300 1
F F16 1 0.69371800 0.30296700 0.00160100 1
F F17 1 0.30296700 0.69371800 0.00160100 1
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01606200
_cell_length_b 6.78388200
_cell_length_c 7.26380136
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.86003731
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co12 O4 F20'
_cell_volume 417.85886390
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.17306900 0.50000000 0.15481200 1.0
Co Co1 1 0.15207800 0.50000000 0.68737400 1.0
Co Co2 1 0.83945000 0.50000000 0.33624500 1.0
Co Co3 1 0.83828900 0.50000000 0.82236600 1.0
Co Co4 1 0.49836900 0.50000000 0.50318000 1.0
Co Co5 1 0.49130600 0.50000000 0.00413100 1.0
Co Co6 1 0.67306900 0.00000000 0.15481200 1.0
Co Co7 1 0.65207800 0.00000000 0.68737400 1.0
Co Co8 1 0.33945000 0.00000000 0.33624500 1.0
Co Co9 1 0.33828900 0.00000000 0.82236600 1.0
Co Co10 1 0.99836900 0.00000000 0.50318000 1.0
Co Co11 1 0.99130600 0.00000000 0.00413100 1.0
O O12 1 0.94114400 0.50000000 0.63044500 1.0
O O13 1 0.26284000 0.50000000 0.97257300 1.0
O O14 1 0.44114400 0.00000000 0.63044500 1.0
O O15 1 0.76284000 0.00000000 0.97257300 1.0
F F16 1 0.16561200 0.19517600 0.66893100 1.0
F F17 1 0.83492350 0.19509050 0.32791300 1.0
F F18 1 0.07808300 0.50000000 0.35930200 1.0
F F19 1 0.38468800 0.50000000 0.70058800 1.0
F F20 1 0.73190600 0.50000000 0.03225400 1.0
F F21 1 0.60439000 0.50000000 0.29984400 1.0
F F22 1 0.16561200 0.80482400 0.66893100 1.0
F F23 1 0.83492350 0.80490950 0.32791300 1.0
F F24 1 0.00165750 0.30462450 0.00160100 1.0
F F25 1 0.00165750 0.69537550 0.00160100 1.0
F F26 1 0.66561200 0.69517600 0.66893100 1.0
F F27 1 0.33492350 0.69509050 0.32791300 1.0
F F28 1 0.57808300 0.00000000 0.35930200 1.0
F F29 1 0.88468800 0.00000000 0.70058800 1.0
F F30 1 0.23190600 0.00000000 0.03225400 1.0
F F31 1 0.10439000 0.00000000 0.29984400 1.0
F F32 1 0.66561200 0.30482400 0.66893100 1.0
F F33 1 0.33492350 0.30490950 0.32791300 1.0
F F34 1 0.50165750 0.80462450 0.00160100 1.0
F F35 1 0.50165750 0.19537550 0.00160100 1.0
|
[
[
4.45681573818275,
3.5654601691585137,
8.200867463764801
],
[
4.317821044978645,
3.45426417824108,
4.268148094177475
],
[
2.2477132393946757,
1.7981744136498008,
5.861109418812002
],
[
2.240025523763692,
1.792024228072404,
2.326466930467824
],
[
6.610832874064583,
5.28867754067208,
6.666775442335012
],
[
6.5640642819012465,
5.2512625874135495,
10.270134494696642
],
[
2.9210935609943283,
2.336879815982111,
4.035584664152694
],
[
5.051246332419603,
4.041005655350166,
2.535779821658658
],
[
5.699240567793824,
1.9112085737277487,
4.4435686098925995
],
[
3.5099051010852134,
0.15899368640826422,
5.90776688096411
],
[
3.827853329117668,
3.062289172384498,
6.424553516630165
],
[
5.858079040605676,
4.686473193881322,
4.8846415243649295
],
[
1.5355963661660386,
1.2284797041445596,
7.739835681868067
],
[
0.6912322435127706,
0.5529869702191865,
5.405537475842362
],
[
3.1156358776324167,
5.140707571909435,
4.4435686098926
],
[
0.9255757363541888,
3.3893985258765444,
5.90776688096411
],
[
4.149766333531348,
1.6224729879554813,
8.788733562564186
],
[
2.49381713614981,
3.6924050849007557,
8.788733562564186
]
] |
[
[
5.42974786865262,
0,
1.5314846768378283
],
[
1.1918848884387796,
5.297317465458243,
1.5314846768378283
],
[
0,
0,
7.26380136
]
] |
[
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.082171
| 0.7463
| 0.057651
| 8
| 8
|
[
"Co",
"F",
"O"
] |
mp-1220376
|
mp-1220376
|
Nd2FeSb4
|
# generated using pymatgen
data_Nd2FeSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43058900
_cell_length_b 4.43058900
_cell_length_c 9.59720000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2FeSb4
_chemical_formula_sum 'Nd2 Fe1 Sb4'
_cell_volume 188.39417698
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.23843700 1
Nd Nd1 1 0.50000000 0.00000000 0.76156300 1
Fe Fe2 1 0.50000000 0.50000000 0.00000000 1
Sb Sb3 1 0.00000000 0.50000000 0.87603200 1
Sb Sb4 1 0.50000000 0.00000000 0.12396800 1
Sb Sb5 1 0.50000000 0.50000000 0.50000000 1
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Nd2FeSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43058900
_cell_length_b 4.43058900
_cell_length_c 9.59720000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2FeSb4
_chemical_formula_sum 'Nd2 Fe1 Sb4'
_cell_volume 188.39417698
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.23843700 1.0
Nd Nd1 1 0.50000000 0.00000000 0.76156300 1.0
Fe Fe2 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb3 1 0.00000000 0.50000000 0.87603200 1.0
Sb Sb4 1 0.50000000 0.00000000 0.12396800 1.0
Sb Sb5 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
-1.3564766592968682e-16,
2.2152945,
2.2883275764000004
],
[
2.2152945,
0,
7.3088724236000004
],
[
2.2152945,
2.2152945,
2.7129533185937364e-16
],
[
-1.3564766592968682e-16,
2.2152945,
8.4074543104
],
[
2.2152945,
0,
1.1897456896000003
],
[
2.2152945,
2.2152945,
4.7986
],
[
0,
0,
4.7986
]
] |
[
[
4.430589,
0,
2.7129533185937364e-16
],
[
-2.7129533185937364e-16,
4.430589,
2.7129533185937364e-16
],
[
0,
0,
9.5972
]
] |
[
60,
60,
26,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.744903
| 0
| 0.062627
| 115
| 115
|
[
"Fe",
"Nd",
"Sb"
] |
mp-2011
|
mp-2011
|
UP
|
# generated using pymatgen
data_UP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93443688
_cell_length_b 3.93443688
_cell_length_c 3.93443688
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UP
_chemical_formula_sum 'U1 P1'
_cell_volume 43.06582290
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_UP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56413400
_cell_length_b 5.56413400
_cell_length_c 5.56413400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UP
_chemical_formula_sum 'U4 P4'
_cell_volume 172.26329123
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.00000000 0.50000000 0.50000000 1.0
U U2 1 0.50000000 0.00000000 0.50000000 1.0
U U3 1 0.50000000 0.50000000 0.00000000 1.0
P P4 1 0.00000000 0.50000000 0.00000000 1.0
P P5 1 0.00000000 0.00000000 0.50000000 1.0
P P6 1 0.50000000 0.50000000 0.50000000 1.0
P P7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.2715481917775904,
1.6062271301979738,
3.934436879999999
]
] |
[
[
3.407322287666387,
0,
1.9672184399999995
],
[
1.1357740958887947,
3.21245426039595,
1.9672184400000001
],
[
0,
0,
3.9344368799999994
]
] |
[
92,
15
] |
[
1,
1,
1
] | -0.967976
| 0
| 0
| 225
| 225
|
[
"U",
"P"
] |
mp-1077510
|
mp-1077510
|
PrSiGe
|
# generated using pymatgen
data_PrSiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27479431
_cell_length_b 8.27479431
_cell_length_c 8.27479431
_cell_angle_alpha 151.04385401
_cell_angle_beta 150.35975068
_cell_angle_gamma 41.91486541
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSiGe
_chemical_formula_sum 'Pr2 Si2 Ge2'
_cell_volume 135.34405213
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38093200 0.63093200 0.75000000 1
Pr Pr1 1 0.61906800 0.36906800 0.25000000 1
Si Si2 1 0.96177400 0.21177400 0.75000000 1
Si Si3 1 0.03822600 0.78822600 0.25000000 1
Ge Ge4 1 0.79791000 0.04791000 0.75000000 1
Ge Ge5 1 0.20209000 0.95209000 0.25000000 1
|
# generated using pymatgen
data_PrSiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13755400
_cell_length_b 4.23314200
_cell_length_c 15.45477399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSiGe
_chemical_formula_sum 'Pr4 Si4 Ge4'
_cell_volume 270.68810394
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.25000000 0.36906800 1.0
Pr Pr1 1 0.50000000 0.25000000 0.13093200 1.0
Pr Pr2 1 0.50000000 0.75000000 0.86906800 1.0
Pr Pr3 1 0.00000000 0.75000000 0.63093200 1.0
Si Si4 1 0.50000000 0.75000000 0.28822600 1.0
Si Si5 1 0.00000000 0.75000000 0.21177400 1.0
Si Si6 1 0.00000000 0.25000000 0.78822600 1.0
Si Si7 1 0.50000000 0.25000000 0.71177400 1.0
Ge Ge8 1 0.50000000 0.75000000 0.45209000 1.0
Ge Ge9 1 0.00000000 0.75000000 0.04791000 1.0
Ge Ge10 1 0.00000000 0.25000000 0.95209000 1.0
Ge Ge11 1 0.50000000 0.25000000 0.54791000 1.0
|
[
[
1.3054644576971348,
2.527505490177182,
5.055837664535424
],
[
2.421112080725315,
1.5552535769643632,
1.101753307245766
],
[
3.1470715951306594,
0.15606754810055262,
3.913268731040248
],
[
0.5795049432917899,
3.9266915190409923,
2.244322240740944
],
[
3.757723333022716,
0.8250847798786348,
6.278217112854041
],
[
-0.03114679460026676,
3.25767428726291,
-0.12062614107284965
]
] |
[
[
4.006159307163897,
0,
-1.0344277116548266
],
[
-0.27958276874144805,
4.082759067141545,
-1.0827756265639823
],
[
0,
0,
8.27479431
]
] |
[
59,
59,
14,
14,
32,
32
] |
[
1,
1,
1
] | -0.582925
| 0
| 0.034773
| 74
| 74
|
[
"Ge",
"Pr",
"Si"
] |
mp-752867
|
mp-752867
|
V2OF5
|
# generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88858047
_cell_length_b 4.88858047
_cell_length_c 4.58689255
_cell_angle_alpha 88.62479000
_cell_angle_beta 88.62479000
_cell_angle_gamma 59.82508290
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2OF5
_chemical_formula_sum 'V2 O1 F5'
_cell_volume 94.72836022
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33026600 0.35632200 0.23573400 1
V V1 1 0.64367800 0.66973400 0.76426600 1
O O2 1 0.37899200 0.62100800 0.00000000 1
F F3 1 0.64054600 0.35945400 0.50000000 1
F F4 1 0.99831400 0.63833100 0.49874000 1
F F5 1 0.36166900 0.00168600 0.50126000 1
F F6 1 0.64084800 0.99922500 0.99683700 1
F F7 1 0.00077500 0.35915200 0.00316300 1
|
# generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47472201
_cell_length_b 4.87565000
_cell_length_c 4.58689255
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.58660979
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2OF5
_chemical_formula_sum 'V4 O2 F10'
_cell_volume 189.45672054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84329400 0.51302800 0.76426600 1.0
V V1 1 0.65670600 0.01302800 0.23573400 1.0
V V2 1 0.34329400 0.01302800 0.76426600 1.0
V V3 1 0.15670600 0.51302800 0.23573400 1.0
O O4 1 0.00000000 0.62100800 0.00000000 1.0
O O5 1 0.50000000 0.12100800 0.00000000 1.0
F F6 1 0.00000000 0.35945400 0.50000000 1.0
F F7 1 0.81832250 0.82000850 0.50126000 1.0
F F8 1 0.68167750 0.32000850 0.49874000 1.0
F F9 1 0.82003650 0.17918850 0.00316300 1.0
F F10 1 0.67996350 0.67918850 0.99683700 1.0
F F11 1 0.50000000 0.85945400 0.50000000 1.0
F F12 1 0.31832250 0.32000850 0.50126000 1.0
F F13 1 0.18167750 0.82000850 0.49874000 1.0
F F14 1 0.32003650 0.67918850 0.00316300 1.0
F F15 1 0.17996350 0.17918850 0.99683700 1.0
|
[
[
3.483798141624799,
1.5057276694091057,
2.4059543437573883
],
[
1.0418833941826682,
2.8301284089785024,
-0.12218645902695248
],
[
4.549323773070195,
2.624224517499368,
-1.6199882471465015
],
[
2.271804725127041,
1.518962718214931,
-0.9290100213214779
],
[
2.261304779951813,
2.697427183675394,
1.5050864993066917
],
[
2.2869094572408386,
0.007124614395473061,
1.7172876806398394
],
[
-0.04381957845665333,
4.222474981801049,
0.6992076200958517
],
[
4.550103877567762,
1.5176865417336542,
0.7765626720791474
]
] |
[
[
4.58557137453484,
0,
-0.11008376034709257
],
[
-0.05836897667122736,
4.225749938003002,
-2.4313768692181243
],
[
0,
0,
4.88858047
]
] |
[
23,
23,
8,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.976331
| 0.7226
| 0.07024
| 5
| 5
|
[
"F",
"O",
"V"
] |
mp-13541
|
mp-13541
|
Sr2Mg(BO3)2
|
# generated using pymatgen
data_Sr2Mg(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25210341
_cell_length_b 5.25210341
_cell_length_c 6.19853982
_cell_angle_alpha 65.29687358
_cell_angle_beta 65.29687358
_cell_angle_gamma 59.26786887
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Mg(BO3)2
_chemical_formula_sum 'Sr2 Mg1 B2 O6'
_cell_volume 128.86925008
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70931900 0.70931900 0.81473700 1
Sr Sr1 1 0.29068100 0.29068100 0.18526300 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
B B3 1 0.93764800 0.93764800 0.26448000 1
B B4 1 0.06235200 0.06235200 0.73552000 1
O O5 1 0.76869800 0.76869800 0.33871300 1
O O6 1 0.20658900 0.74456200 0.76828100 1
O O7 1 0.25543800 0.79341100 0.23171900 1
O O8 1 0.79341100 0.25543800 0.23171900 1
O O9 1 0.74456200 0.20658900 0.76828100 1
O O10 1 0.23130200 0.23130200 0.66128700 1
|
# generated using pymatgen
data_Sr2Mg(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13028001
_cell_length_b 5.19387600
_cell_length_c 6.19853982
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.73798114
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Mg(BO3)2
_chemical_formula_sum 'Sr4 Mg2 B4 O12'
_cell_volume 257.73850036
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29068100 0.00000000 0.81473700 1.0
Sr Sr1 1 0.20931900 0.50000000 0.18526300 1.0
Sr Sr2 1 0.79068100 0.50000000 0.81473700 1.0
Sr Sr3 1 0.70931900 0.00000000 0.18526300 1.0
Mg Mg4 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg5 1 0.50000000 0.00000000 0.50000000 1.0
B B6 1 0.06235200 0.00000000 0.26448000 1.0
B B7 1 0.43764800 0.50000000 0.73552000 1.0
B B8 1 0.56235200 0.50000000 0.26448000 1.0
B B9 1 0.93764800 0.00000000 0.73552000 1.0
O O10 1 0.23130200 0.00000000 0.33871300 1.0
O O11 1 0.02442450 0.76898650 0.76828100 1.0
O O12 1 0.47557550 0.26898650 0.23171900 1.0
O O13 1 0.47557550 0.73101350 0.23171900 1.0
O O14 1 0.02442450 0.23101350 0.76828100 1.0
O O15 1 0.26869800 0.50000000 0.66128700 1.0
O O16 1 0.73130200 0.50000000 0.33871300 1.0
O O17 1 0.52442450 0.26898650 0.76828100 1.0
O O18 1 0.97557550 0.76898650 0.23171900 1.0
O O19 1 0.97557550 0.23101350 0.23171900 1.0
O O20 1 0.52442450 0.73101350 0.76828100 1.0
O O21 1 0.76869800 0.00000000 0.66128700 1.0
|
[
[
-3.413442372075132e-17,
2.3270995924512166,
3.7741241875349796
],
[
2.596938001755791,
1.6757413095190137,
0.22947418498073344
],
[
2.5969380017557904,
0,
3.09926991
],
[
-5.959619040092343e-16,
0.49917027183929547,
1.3656718333265196
],
[
2.596938001755791,
3.503670630130936,
2.637926539189194
],
[
-4.7762707195558674e-17,
1.8517302126150372,
1.0841373246796389
],
[
3.994020529374358,
0.195534775220344,
4.65499967668126
],
[
1.3970825276185672,
3.8073061267498884,
-0.6514013041655471
],
[
-1.3970825276185672,
3.8073061267498884,
-0.6514013041655464
],
[
1.1998554741372227,
0.195534775220344,
4.65499967668126
],
[
2.5969380017557904,
2.151110689355195,
2.9194610478360734
]
] |
[
[
5.193876003511581,
0,
3.1803318114343523e-16
],
[
-2.5969380017557904,
4.002840901970232,
-2.1949414474842865
],
[
0,
0,
6.19853982
]
] |
[
38,
38,
12,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.188152
| 4.5812
| 0
| 12
| 12
|
[
"B",
"Mg",
"O",
"Sr"
] |
mp-976931
|
mp-976931
|
LuAlAg2
|
# generated using pymatgen
data_LuAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77713563
_cell_length_b 4.77713563
_cell_length_c 4.77713563
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAlAg2
_chemical_formula_sum 'Lu1 Al1 Ag2'
_cell_volume 77.08816677
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_LuAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75589000
_cell_length_b 6.75589000
_cell_length_c 6.75589000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAlAg2
_chemical_formula_sum 'Lu4 Al4 Ag8'
_cell_volume 308.35266672
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.7580805419358523,
1.9502574542615099,
4.77713563
],
[
1.3790402709679261,
0.9751287271307549,
2.3885678150000005
],
[
4.137120812903778,
2.925386181392264,
7.165703444999999
]
] |
[
[
4.137120812903779,
0,
2.3885678149999996
],
[
1.379040270967925,
3.900514908523018,
2.388567815
],
[
0,
0,
4.777135629999999
]
] |
[
71,
13,
47,
47
] |
[
1,
1,
1
] | -0.328342
| 0
| 0
| 225
| 225
|
[
"Ag",
"Al",
"Lu"
] |
mp-545359
|
mp-545359
|
KNa2CuO2
|
# generated using pymatgen
data_KNa2CuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29138615
_cell_length_b 6.29138615
_cell_length_c 6.29138615
_cell_angle_alpha 139.15754315
_cell_angle_beta 139.15754315
_cell_angle_gamma 59.13471186
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa2CuO2
_chemical_formula_sum 'K1 Na2 Cu1 O2'
_cell_volume 105.47669337
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57252100 0.57252100 0.00000000 1
Na Na1 1 0.77279000 0.27279000 0.50000000 1
Na Na2 1 0.27279000 0.77279000 0.50000000 1
Cu Cu3 1 0.99531100 0.99531100 0.00000000 1
O O4 1 0.16151300 0.16151300 0.00000000 1
O O5 1 0.83001400 0.83001400 0.00000000 1
|
# generated using pymatgen
data_KNa2CuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39037200
_cell_length_b 4.39037200
_cell_length_c 10.94419600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa2CuO2
_chemical_formula_sum 'K2 Na4 Cu2 O4'
_cell_volume 210.95338690
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.07252100 1.0
K K1 1 0.00000000 0.00000000 0.57252100 1.0
Na Na2 1 0.50000000 0.00000000 0.27279000 1.0
Na Na3 1 0.00000000 0.50000000 0.27279000 1.0
Na Na4 1 0.00000000 0.50000000 0.77279000 1.0
Na Na5 1 0.50000000 0.00000000 0.77279000 1.0
Cu Cu6 1 0.50000000 0.50000000 0.49531100 1.0
Cu Cu7 1 0.00000000 0.00000000 0.99531100 1.0
O O8 1 0.00000000 0.00000000 0.16151300 1.0
O O9 1 0.50000000 0.50000000 0.33001400 1.0
O O10 1 0.50000000 0.50000000 0.66151300 1.0
O O11 1 0.00000000 0.00000000 0.83001400 1.0
|
[
[
2.029071702040065,
2.3328664073612346,
-0.8415579947971723
],
[
3.024019708266809,
1.1115446023186417,
1.8307456256452472
],
[
0.6816204171068468,
3.148907779705354,
1.830745625388032
],
[
3.5274817601960433,
4.05561996289589,
3.182980573636483
],
[
0.572418230617911,
0.6581212777385199,
1.5374424603311925
],
[
2.9416526550066857,
3.3820799206309085,
1.6095182123072702
]
] |
[
[
4.11444931381421,
0,
-1.5318854893278566
],
[
-0.5703492685057148,
4.074726354773424,
-1.5318854898422882
],
[
0,
0,
6.29138615
]
] |
[
19,
11,
11,
29,
8,
8
] |
[
1,
1,
1
] | -1.344854
| 1.6028
| 0
| 107
| 107
|
[
"Cu",
"K",
"Na",
"O"
] |
mp-505502
|
mp-505502
|
Ce(PRh)2
|
# generated using pymatgen
data_Ce(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15863900
_cell_length_b 4.15863900
_cell_length_c 9.55139400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(PRh)2
_chemical_formula_sum 'Ce2 P4 Rh4'
_cell_volume 165.18446630
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74354900 1
Ce Ce1 1 0.00000000 0.50000000 0.25645100 1
P P2 1 0.50000000 0.50000000 0.50000000 1
P P3 1 0.50000000 0.00000000 0.13894600 1
P P4 1 0.00000000 0.00000000 0.50000000 1
P P5 1 0.00000000 0.50000000 0.86105400 1
Rh Rh6 1 0.00000000 0.50000000 0.61415500 1
Rh Rh7 1 0.50000000 0.00000000 0.38584500 1
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1
Rh Rh9 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ce(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15863900
_cell_length_b 4.15863900
_cell_length_c 9.55139400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(PRh)2
_chemical_formula_sum 'Ce2 P4 Rh4'
_cell_volume 165.18446630
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74354900 1.0
Ce Ce1 1 0.00000000 0.50000000 0.25645100 1.0
P P2 1 0.50000000 0.50000000 0.50000000 1.0
P P3 1 0.50000000 0.00000000 0.13894600 1.0
P P4 1 0.00000000 0.00000000 0.50000000 1.0
P P5 1 0.00000000 0.50000000 0.86105400 1.0
Rh Rh6 1 0.00000000 0.50000000 0.61415500 1.0
Rh Rh7 1 0.50000000 0.00000000 0.38584500 1.0
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh9 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.0793195,
0,
7.101929457306
],
[
-1.2732159850398374e-16,
2.0793195,
2.449464542694
],
[
2.0793195,
2.0793195,
4.775697
],
[
2.0793195,
0,
1.3271279907240001
],
[
0,
0,
4.775697
],
[
-1.2732159850398374e-16,
2.0793195,
8.224266009276
],
[
-1.2732159850398374e-16,
2.0793195,
5.86603638207
],
[
2.0793195,
0,
3.6853576179300003
],
[
0,
0,
0
],
[
2.0793195,
2.0793195,
2.546431970079675e-16
]
] |
[
[
4.158639,
0,
2.546431970079675e-16
],
[
-2.546431970079675e-16,
4.158639,
2.546431970079675e-16
],
[
0,
0,
9.551394
]
] |
[
58,
58,
15,
15,
15,
15,
45,
45,
45,
45
] |
[
1,
1,
1
] | -1.121195
| 0
| 0
| 129
| 129
|
[
"Ce",
"P",
"Rh"
] |
mp-1210092
|
mp-1210092
|
NaBi(MoO4)2
|
# generated using pymatgen
data_NaBi(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93707613
_cell_length_b 6.93707613
_cell_length_c 6.93707613
_cell_angle_alpha 134.82608469
_cell_angle_beta 134.82608469
_cell_angle_gamma 65.80054501
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBi(MoO4)2
_chemical_formula_sum 'Na1 Bi1 Mo2 O8'
_cell_volume 165.39630330
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Bi Bi1 1 0.50000000 0.50000000 0.00000000 1
Mo Mo2 1 0.00000000 0.00000000 0.00000000 1
Mo Mo3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.48094300 0.07816600 0.88656400 1
O O5 1 0.19160200 0.59437900 0.11343600 1
O O6 1 0.92183400 0.80839800 0.40277800 1
O O7 1 0.40562100 0.51905700 0.59722200 1
O O8 1 0.32465700 0.92672800 0.08668900 1
O O9 1 0.84003900 0.23796800 0.91331100 1
O O10 1 0.07327200 0.15996100 0.39792900 1
O O11 1 0.76203200 0.67534300 0.60207100 1
|
# generated using pymatgen
data_NaBi(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32885600
_cell_length_b 5.32885600
_cell_length_c 11.64897800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBi(MoO4)2
_chemical_formula_sum 'Na2 Bi2 Mo4 O16'
_cell_volume 330.79260650
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.25000000 1.0
Na Na1 1 0.50000000 0.00000000 0.75000000 1.0
Bi Bi2 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi3 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo4 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo5 1 0.50000000 0.00000000 0.25000000 1.0
Mo Mo6 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.25810650 0.85532950 0.33627250 1.0
O O9 1 0.74189350 0.14467050 0.33627250 1.0
O O10 1 0.35532950 0.24189350 0.16372750 1.0
O O11 1 0.64467050 0.75810650 0.16372750 1.0
O O12 1 0.15562000 0.75769100 0.08234800 1.0
O O13 1 0.84438000 0.24230900 0.08234800 1.0
O O14 1 0.25769100 0.34438000 0.41765200 1.0
O O15 1 0.74230900 0.65562000 0.41765200 1.0
O O16 1 0.75810650 0.35532950 0.83627250 1.0
O O17 1 0.24189350 0.64467050 0.83627250 1.0
O O18 1 0.85532950 0.74189350 0.66372750 1.0
O O19 1 0.14467050 0.25810650 0.66372750 1.0
O O20 1 0.65562000 0.25769100 0.58234800 1.0
O O21 1 0.34438000 0.74230900 0.58234800 1.0
O O22 1 0.75769100 0.84438000 0.91765200 1.0
O O23 1 0.24230900 0.15562000 0.91765200 1.0
|
[
[
3.477233557797572,
1.2114726718274962,
1.4218035525840103
],
[
2.034346781670962,
2.4229453436549924,
4.890341617506301
],
[
0,
0,
0
],
[
0.5914600055443529,
3.634418015482489,
1.4218035524285901
],
[
1.8602272412865863,
2.880295660832622,
2.46459721638947
],
[
0.8761522712712082,
0.3787838914642724,
4.11335238990208
],
[
4.093596034071321,
2.5152886365923717,
-0.6775459645714274
],
[
1.3074115800547348,
3.9174131857307053,
-0.21318943169492133
],
[
1.3947391815089043,
1.1531669150777821,
-0.009035314771814396
],
[
3.344051936941182,
4.4908225848694086,
-2.4735943041419484
],
[
-0.2144980524180402,
3.2726383544399877,
4.262351282529476
],
[
3.613094060651804,
0.7751535202327926,
3.9074925464094905
]
] |
[
[
4.9201203339241815,
0,
-2.046734512338279
],
[
-0.8514267705822565,
4.845890687309986,
-2.04673451264912
],
[
0,
0,
6.93707613
]
] |
[
11,
83,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.999532
| 2.8815
| 0
| 82
| 82
|
[
"Bi",
"Mo",
"Na",
"O"
] |
mp-861987
|
mp-861987
|
PaIn3
|
# generated using pymatgen
data_PaIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69749200
_cell_length_b 4.69749200
_cell_length_c 4.69749200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaIn3
_chemical_formula_sum 'Pa1 In3'
_cell_volume 103.65688351
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
In In1 1 0.50000000 0.00000000 0.00000000 1
In In2 1 0.00000000 0.50000000 0.00000000 1
In In3 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_PaIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69749200
_cell_length_b 4.69749200
_cell_length_c 4.69749200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaIn3
_chemical_formula_sum 'Pa1 In3'
_cell_volume 103.65688351
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
In In1 1 0.50000000 0.00000000 0.00000000 1.0
In In2 1 0.00000000 0.50000000 0.00000000 1.0
In In3 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.348746,
2.348746,
2.3487460000000002
],
[
2.348746,
0,
1.4381921354550744e-16
],
[
-1.4381921354550744e-16,
2.348746,
1.4381921354550744e-16
],
[
0,
0,
2.348746
]
] |
[
[
4.697492,
0,
2.876384270910149e-16
],
[
-2.876384270910149e-16,
4.697492,
2.876384270910149e-16
],
[
0,
0,
4.697492
]
] |
[
91,
49,
49,
49
] |
[
1,
1,
1
] | -0.116028
| 0
| 0
| 221
| 221
|
[
"In",
"Pa"
] |
mp-3605
|
mp-3605
|
Th(CoGe)2
|
# generated using pymatgen
data_Th(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71540691
_cell_length_b 5.71540691
_cell_length_c 5.71540691
_cell_angle_alpha 137.41694813
_cell_angle_beta 137.41694813
_cell_angle_gamma 61.79715334
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(CoGe)2
_chemical_formula_sum 'Th1 Co2 Ge2'
_cell_volume 84.49143287
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.25000000 0.75000000 0.50000000 1
Co Co2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.63405800 0.63405800 0.00000000 1
Ge Ge4 1 0.36594200 0.36594200 0.00000000 1
|
# generated using pymatgen
data_Th(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15068200
_cell_length_b 4.15068200
_cell_length_c 9.80852601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(CoGe)2
_chemical_formula_sum 'Th2 Co4 Ge4'
_cell_volume 168.98286609
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 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 0.86594200 1.0
Ge Ge7 1 0.00000000 0.00000000 0.63405800 1.0
Ge Ge8 1 0.00000000 0.00000000 0.36594200 1.0
Ge Ge9 1 0.50000000 0.50000000 0.13405800 1.0
|
[
[
0,
0,
0
],
[
0.5263215301393367,
2.8668850373588257,
1.3505350800107967
],
[
2.7536918192952937,
0.9556283457862753,
1.350535080144794
],
[
2.079718704315823,
2.423695190690216,
-0.37887229185128607
],
[
1.2002946451188077,
1.3988181924548848,
3.079942452006877
]
] |
[
[
3.8673769638732725,
0,
-1.5071683747882072
],
[
-0.5873636144386418,
3.8225133831451004,
-1.5071683750562015
],
[
0,
0,
5.71540691
]
] |
[
90,
27,
27,
32,
32
] |
[
1,
1,
1
] | -0.619054
| 0
| 0
| 139
| 139
|
[
"Th",
"Co",
"Ge"
] |
mp-12927
|
mp-12927
|
Ba(BeN)2
|
# generated using pymatgen
data_Ba(BeN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85114149
_cell_length_b 5.85114149
_cell_length_c 5.85114149
_cell_angle_alpha 121.97780124
_cell_angle_beta 121.97780124
_cell_angle_gamma 86.60717816
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(BeN)2
_chemical_formula_sum 'Ba2 Be4 N4'
_cell_volume 137.15065714
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.00000000 1
Ba Ba1 1 0.25000000 0.25000000 0.00000000 1
Be Be2 1 0.12876700 0.62876700 0.75753400 1
Be Be3 1 0.62876700 0.87123300 0.50000000 1
Be Be4 1 0.37123300 0.12876700 0.50000000 1
Be Be5 1 0.87123300 0.37123300 0.24246600 1
N N6 1 0.16602800 0.33397200 0.50000000 1
N N7 1 0.66602800 0.16602800 0.83205600 1
N N8 1 0.83397200 0.66602800 0.50000000 1
N N9 1 0.33397200 0.83397200 0.16794400 1
|
# generated using pymatgen
data_Ba(BeN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67536200
_cell_length_b 5.67536200
_cell_length_c 8.51610000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(BeN)2
_chemical_formula_sum 'Ba4 Be8 N8'
_cell_volume 274.30131453
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.25000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.25000000 1.0
Ba Ba2 1 0.00000000 0.00000000 0.75000000 1.0
Ba Ba3 1 0.50000000 0.50000000 0.75000000 1.0
Be Be4 1 0.12876700 0.62876700 0.50000000 1.0
Be Be5 1 0.62876700 0.87123300 0.50000000 1.0
Be Be6 1 0.37123300 0.12876700 0.50000000 1.0
Be Be7 1 0.87123300 0.37123300 0.50000000 1.0
Be Be8 1 0.62876700 0.12876700 0.00000000 1.0
Be Be9 1 0.12876700 0.37123300 0.00000000 1.0
Be Be10 1 0.87123300 0.62876700 0.00000000 1.0
Be Be11 1 0.37123300 0.87123300 0.00000000 1.0
N N12 1 0.16602800 0.33397200 0.50000000 1.0
N N13 1 0.66602800 0.16602800 0.50000000 1.0
N N14 1 0.83397200 0.66602800 0.50000000 1.0
N N15 1 0.33397200 0.83397200 0.50000000 1.0
N N16 1 0.66602800 0.83397200 0.00000000 1.0
N N17 1 0.16602800 0.66602800 0.00000000 1.0
N N18 1 0.33397200 0.16602800 0.00000000 1.0
N N19 1 0.83397200 0.33397200 0.00000000 1.0
|
[
[
2.577641599034012,
3.542031141643373,
-1.2030767038775907
],
[
0.8592138663446706,
1.1806770472144574,
1.5493549287074695
],
[
0.07245470742935642,
1.7532251290742586,
4.474925673609246
],
[
2.9241787389706513,
0.6081289653546559,
-2.0850605441561396
],
[
0.512676726408031,
4.114579223503174,
-3.4198027210139808
],
[
3.364400757949326,
2.9694830597835717,
-4.128647448779369
],
[
-0.1925831993650014,
3.1454558896086033,
-2.290177254684746
],
[
2.032693110648533,
3.9386063936781417,
1.7224940410543736
],
[
3.629438664743684,
1.577252299249228,
-3.214686010485377
],
[
1.4041623547301496,
0.784101795179687,
-1.3762158162244957
]
] |
[
[
4.963250342520468,
0,
-2.7524316321799605
],
[
-1.5263948771417863,
4.722708188857831,
-2.7524316329901617
],
[
0,
0,
5.85114149
]
] |
[
56,
56,
4,
4,
4,
4,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.108668
| 1.2393
| 0
| 140
| 140
|
[
"Ba",
"Be",
"N"
] |
mp-1670
|
mp-1670
|
MnPt
|
# generated using pymatgen
data_MnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94014300
_cell_length_b 2.94014300
_cell_length_c 3.51311400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnPt
_chemical_formula_sum 'Mn1 Pt1'
_cell_volume 30.36890621
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_MnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94014300
_cell_length_b 2.94014300
_cell_length_c 3.51311400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnPt
_chemical_formula_sum 'Mn1 Pt1'
_cell_volume 30.36890621
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.4700715,
1.4700715,
1.7565570000000001
]
] |
[
[
2.940143,
0,
1.8003183569927483e-16
],
[
-1.8003183569927483e-16,
2.940143,
1.8003183569927483e-16
],
[
0,
0,
3.513114
]
] |
[
25,
78
] |
[
1,
1,
1
] | -0.346314
| 0
| 0
| 123
| 123
|
[
"Mn",
"Pt"
] |
mp-28424
|
mp-28424
|
K4P3
|
# generated using pymatgen
data_K4P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24523761
_cell_length_b 6.24523761
_cell_length_c 15.05199000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.59660085
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4P3
_chemical_formula_sum 'K8 P6'
_cell_volume 432.16604710
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19510600 0.80489400 0.11138400 1
K K1 1 0.80489400 0.19510600 0.88861600 1
K K2 1 0.19510600 0.80489400 0.38861600 1
K K3 1 0.80489400 0.19510600 0.61138400 1
K K4 1 0.48195700 0.51804300 0.25000000 1
K K5 1 0.51804300 0.48195700 0.75000000 1
K K6 1 0.50000000 0.50000000 0.00000000 1
K K7 1 0.50000000 0.50000000 0.50000000 1
P P8 1 0.11360500 0.88639500 0.62505800 1
P P9 1 0.88639500 0.11360500 0.37494200 1
P P10 1 0.88639500 0.11360500 0.12505800 1
P P11 1 0.11360500 0.88639500 0.87494200 1
P P12 1 0.78780300 0.21219700 0.25000000 1
P P13 1 0.21219700 0.78780300 0.75000000 1
|
# generated using pymatgen
data_K4P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02085800
_cell_length_b 11.43691200
_cell_length_c 15.05199000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4P3
_chemical_formula_sum 'K16 P12'
_cell_volume 864.33209463
_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 0.30489400 0.61138400 1.0
K K1 1 0.00000000 0.19510600 0.38861600 1.0
K K2 1 0.50000000 0.30489400 0.88861600 1.0
K K3 1 0.00000000 0.19510600 0.11138400 1.0
K K4 1 0.50000000 0.01804300 0.75000000 1.0
K K5 1 0.00000000 0.48195700 0.25000000 1.0
K K6 1 0.50000000 0.00000000 0.50000000 1.0
K K7 1 0.50000000 0.00000000 0.00000000 1.0
K K8 1 0.00000000 0.80489400 0.61138400 1.0
K K9 1 0.50000000 0.69510600 0.38861600 1.0
K K10 1 0.00000000 0.80489400 0.88861600 1.0
K K11 1 0.50000000 0.69510600 0.11138400 1.0
K K12 1 0.00000000 0.51804300 0.75000000 1.0
K K13 1 0.50000000 0.98195700 0.25000000 1.0
K K14 1 0.00000000 0.50000000 0.50000000 1.0
K K15 1 0.00000000 0.50000000 0.00000000 1.0
P P16 1 0.50000000 0.38639500 0.12505800 1.0
P P17 1 0.00000000 0.11360500 0.87494200 1.0
P P18 1 0.00000000 0.11360500 0.62505800 1.0
P P19 1 0.50000000 0.38639500 0.37494200 1.0
P P20 1 0.00000000 0.21219700 0.75000000 1.0
P P21 1 0.50000000 0.28780300 0.25000000 1.0
P P22 1 0.00000000 0.88639500 0.12505800 1.0
P P23 1 0.50000000 0.61360500 0.87494200 1.0
P P24 1 0.50000000 0.61360500 0.62505800 1.0
P P25 1 0.00000000 0.88639500 0.37494200 1.0
P P26 1 0.50000000 0.71219700 0.75000000 1.0
P P27 1 0.00000000 0.78780300 0.25000000 1.0
|
[
[
2.5104290007197214,
3.4870458480620687,
13.375439145840001
],
[
-8.078412050777193e-16,
2.2314101531417423,
1.676550854160001
],
[
2.5104290007197214,
3.4870458480620687,
9.20254585416
],
[
-8.078412050777193e-16,
2.2314101531417423,
5.84944414584
],
[
2.5104290007197227,
0.20635620325944085,
11.2889925
],
[
-2.615173380786986e-15,
5.51209979794437,
3.7629974999999996
],
[
2.5104290007197227,
1.402785846322213e-17,
15.05199
],
[
2.5104290007197227,
1.402785846322213e-17,
7.525995000000001
],
[
2.510429000719721,
4.419165613170294,
5.6436232345800015
],
[
-9.320328836348004e-16,
1.299290388033518,
9.408366765419999
],
[
-9.320328836348004e-16,
1.299290388033518,
13.16961823458
],
[
2.510429000719721,
4.419165613170294,
1.8823717654200016
],
[
-1.1534493109317293e-15,
2.42687841617489,
11.2889925
],
[
2.510429000719721,
3.291577585028921,
3.7629974999999996
]
] |
[
[
5.0208580014394455,
0,
1.4222933153361138e-15
],
[
-2.5104290007197254,
5.718456001203811,
3.8241051245005834e-16
],
[
0,
0,
15.05199
]
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.373684
| 0
| 0
| 63
| 63
|
[
"K",
"P"
] |
mp-21338
|
mp-21338
|
U(Mo3S4)2
|
# generated using pymatgen
data_U(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47471541
_cell_length_b 6.47471541
_cell_length_c 6.47471495
_cell_angle_alpha 88.82868135
_cell_angle_beta 88.82868135
_cell_angle_gamma 88.82868820
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(Mo3S4)2
_chemical_formula_sum 'U1 Mo6 S8'
_cell_volume 271.26474023
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 0.77814700 0.43794400 0.57900900 1
Mo Mo2 1 0.57900900 0.77814700 0.43794400 1
Mo Mo3 1 0.43794400 0.57900900 0.77814700 1
Mo Mo4 1 0.22185300 0.56205600 0.42099100 1
Mo Mo5 1 0.42099100 0.22185300 0.56205600 1
Mo Mo6 1 0.56205600 0.42099100 0.22185300 1
S S7 1 0.76044600 0.76044600 0.76044600 1
S S8 1 0.23955400 0.23955400 0.23955400 1
S S9 1 0.63322700 0.24254800 0.87230000 1
S S10 1 0.87230000 0.63322700 0.24254800 1
S S11 1 0.24254800 0.87230000 0.63322700 1
S S12 1 0.36677300 0.75745200 0.12770000 1
S S13 1 0.12770000 0.36677300 0.75745200 1
S S14 1 0.75745200 0.12770000 0.36677300 1
|
# generated using pymatgen
data_U(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06255756
_cell_length_b 9.06255756
_cell_length_c 11.44148584
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(Mo3S4)2
_chemical_formula_sum 'U3 Mo18 S24'
_cell_volume 813.79424656
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.66666667 0.33333333 0.33333333 1.0
U U2 1 0.33333333 0.66666667 0.66666667 1.0
Mo Mo3 1 0.51311367 0.68602433 0.26503333 1.0
Mo Mo4 1 0.31397567 0.82708933 0.26503333 1.0
Mo Mo5 1 0.17291067 0.48688633 0.26503333 1.0
Mo Mo6 1 0.15355300 0.64730900 0.06830000 1.0
Mo Mo7 1 0.35269100 0.50624400 0.06830000 1.0
Mo Mo8 1 0.49375600 0.84644700 0.06830000 1.0
Mo Mo9 1 0.17978033 0.01935767 0.59836667 1.0
Mo Mo10 1 0.98064233 0.16042267 0.59836667 1.0
Mo Mo11 1 0.83957733 0.82021967 0.59836667 1.0
Mo Mo12 1 0.82021967 0.98064233 0.40163333 1.0
Mo Mo13 1 0.01935767 0.83957733 0.40163333 1.0
Mo Mo14 1 0.16042267 0.17978033 0.40163333 1.0
Mo Mo15 1 0.84644700 0.35269100 0.93170000 1.0
Mo Mo16 1 0.64730900 0.49375600 0.93170000 1.0
Mo Mo17 1 0.50624400 0.15355300 0.93170000 1.0
Mo Mo18 1 0.48688633 0.31397567 0.73496667 1.0
Mo Mo19 1 0.68602433 0.17291067 0.73496667 1.0
Mo Mo20 1 0.82708933 0.51311367 0.73496667 1.0
S S21 1 0.33333333 0.66666667 0.42711267 1.0
S S22 1 0.33333333 0.66666667 0.90622067 1.0
S S23 1 0.38386867 0.37705833 0.24935833 1.0
S S24 1 0.62294167 0.00681033 0.24935833 1.0
S S25 1 0.99318967 0.61613133 0.24935833 1.0
S S26 1 0.28279800 0.95627500 0.08397500 1.0
S S27 1 0.04372500 0.32652300 0.08397500 1.0
S S28 1 0.67347700 0.71720200 0.08397500 1.0
S S29 1 0.00000000 0.00000000 0.76044600 1.0
S S30 1 0.00000000 0.00000000 0.23955400 1.0
S S31 1 0.05053533 0.71039167 0.58269167 1.0
S S32 1 0.28960833 0.34014367 0.58269167 1.0
S S33 1 0.65985633 0.94946467 0.58269167 1.0
S S34 1 0.94946467 0.28960833 0.41730833 1.0
S S35 1 0.71039167 0.65985633 0.41730833 1.0
S S36 1 0.34014367 0.05053533 0.41730833 1.0
S S37 1 0.66666667 0.33333333 0.09377933 1.0
S S38 1 0.66666667 0.33333333 0.57288733 1.0
S S39 1 0.71720200 0.04372500 0.91602500 1.0
S S40 1 0.95627500 0.67347700 0.91602500 1.0
S S41 1 0.32652300 0.28279800 0.91602500 1.0
S S42 1 0.61613133 0.62294167 0.75064167 1.0
S S43 1 0.37705833 0.99318967 0.75064167 1.0
S S44 1 0.00681033 0.38386867 0.75064167 1.0
|
[
[
0,
0,
0
],
[
3.6671613288040708,
1.4358466977578415,
2.829551595991299
],
[
1.4907275128706579,
2.7246804737180543,
3.7242364945869957
],
[
2.7981127796128966,
3.6376621075891764,
1.5665468723777174
],
[
2.9358776132555398,
5.036216775613452,
3.9098748816881863
],
[
5.112311429188953,
3.7473829996532393,
3.01518998309249
],
[
3.8049261624467134,
2.8344013657821177,
5.172879605301768
],
[
1.5817843907261482,
1.5504086932999872,
1.6144565704340317
],
[
5.021254551333463,
4.921654780071307,
5.124969907245454
],
[
4.950823176027799,
2.37377813631881,
0.9756187577177357
],
[
2.390814257292813,
0.8264825055495144,
4.969732139920529
],
[
0.9248720942173658,
4.902277422032033,
2.491905595430626
],
[
1.6522157660318118,
4.098285337052484,
5.763807719961751
],
[
4.212224684766797,
5.64558096782178,
1.7696943377589562
],
[
5.678166847842245,
1.5697860513392612,
4.2475208822488595
]
] |
[
[
6.473362464150286,
0,
0.13235576383974268
],
[
0.12967647790932502,
6.472063473371294,
0.13235576383974268
],
[
0,
0,
6.47471495
]
] |
[
92,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.071251
| 0
| 0.005835
| 148
| 148
|
[
"Mo",
"S",
"U"
] |
mp-19814
|
mp-19814
|
NiAs2
|
# generated using pymatgen
data_NiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59974000
_cell_length_b 4.75473100
_cell_length_c 5.82776500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAs2
_chemical_formula_sum 'Ni2 As4'
_cell_volume 99.74683320
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
As As2 1 0.50000000 0.70696900 0.13134700 1
As As3 1 0.50000000 0.29303100 0.86865300 1
As As4 1 0.00000000 0.79303100 0.63134700 1
As As5 1 0.00000000 0.20696900 0.36865300 1
|
# generated using pymatgen
data_NiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59974000
_cell_length_b 4.75473100
_cell_length_c 5.82776500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAs2
_chemical_formula_sum 'Ni2 As4'
_cell_volume 99.74683320
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1.0
As As2 1 0.50000000 0.70696900 0.13134700 1.0
As As3 1 0.50000000 0.29303100 0.86865300 1.0
As As4 1 0.00000000 0.79303100 0.63134700 1.0
As As5 1 0.00000000 0.20696900 0.36865300 1.0
|
[
[
1.7998699999999999,
2.3773655,
2.9138825000000006
],
[
0,
0,
0
],
[
1.7998699999999999,
3.3614474203389997,
0.7654594494550003
],
[
1.79987,
1.393283579661,
5.062305550545
],
[
-2.3088566630573784e-16,
3.7706490796609997,
3.6793419494550004
],
[
-6.025763869209683e-17,
0.9840819203389999,
2.1484230505450004
]
] |
[
[
3.59974,
0,
2.2042050343813466e-16
],
[
-2.9114330499783466e-16,
4.754731,
2.9114330499783466e-16
],
[
0,
0,
5.827765
]
] |
[
28,
28,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.255702
| 0
| 0.002286
| 58
| 58
|
[
"Ni",
"As"
] |
mp-1224313
|
mp-1224313
|
In9Cu11
|
# generated using pymatgen
data_In9Cu11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54217600
_cell_length_b 6.84587219
_cell_length_c 12.12713331
_cell_angle_alpha 102.88923884
_cell_angle_beta 79.20630163
_cell_angle_gamma 109.37476079
_symmetry_Int_Tables_number 1
_chemical_formula_structural In9Cu11
_chemical_formula_sum 'In9 Cu11'
_cell_volume 344.13553192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12558200 0.73833300 0.48716900 1
In In1 1 0.61608600 0.23818600 0.00601300 1
In In2 1 0.37441800 0.76166700 0.01283100 1
In In3 1 0.88391400 0.26181400 0.49398700 1
In In4 1 0.57875100 0.42953700 0.27203500 1
In In5 1 0.07288200 0.91435900 0.76859500 1
In In6 1 0.92124900 0.07046300 0.22796500 1
In In7 1 0.42711800 0.58564100 0.73140500 1
In In8 1 0.75000000 0.25000000 0.75000000 1
Cu Cu9 1 0.77455900 0.66413700 0.11502000 1
Cu Cu10 1 0.27554200 0.15896500 0.60788000 1
Cu Cu11 1 0.72544100 0.83586300 0.38498000 1
Cu Cu12 1 0.22445800 0.34103500 0.89212000 1
Cu Cu13 1 0.00059800 0.00136900 0.00017200 1
Cu Cu14 1 0.49940200 0.49863100 0.49982800 1
Cu Cu15 1 0.25000000 0.75000000 0.25000000 1
Cu Cu16 1 0.35631800 0.09580200 0.38316700 1
Cu Cu17 1 0.85810100 0.60875400 0.89255300 1
Cu Cu18 1 0.14368200 0.40419800 0.11683300 1
Cu Cu19 1 0.64189900 0.89124600 0.60744700 1
|
# generated using pymatgen
data_In9Cu11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.91636564
_cell_length_b 4.54217600
_cell_length_c 12.52577019
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.51299583
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In9Cu11
_chemical_formula_sum 'In18 Cu22'
_cell_volume 688.27106374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12441800 0.00000000 0.73716900 1.0
In In1 1 0.13391350 0.50000000 0.25601300 1.0
In In2 1 0.87558200 0.00000000 0.26283100 1.0
In In3 1 0.36608650 0.00000000 0.74398700 1.0
In In4 1 0.17124900 0.50000000 0.52203500 1.0
In In5 1 0.17711800 0.00000000 0.01859500 1.0
In In6 1 0.32875100 0.00000000 0.47796500 1.0
In In7 1 0.32288200 0.50000000 0.98140500 1.0
In In8 1 0.50000000 0.00000000 0.00000000 1.0
In In9 1 0.62441800 0.50000000 0.73716900 1.0
In In10 1 0.63391350 0.00000000 0.25601300 1.0
In In11 1 0.37558200 0.50000000 0.26283100 1.0
In In12 1 0.86608650 0.50000000 0.74398700 1.0
In In13 1 0.67124900 0.00000000 0.52203500 1.0
In In14 1 0.67711800 0.50000000 0.01859500 1.0
In In15 1 0.82875100 0.50000000 0.47796500 1.0
In In16 1 0.82288200 0.00000000 0.98140500 1.0
In In17 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu18 1 0.97544150 0.50000000 0.36502000 1.0
Cu Cu19 1 0.47445750 0.50000000 0.85788000 1.0
Cu Cu20 1 0.02455850 0.50000000 0.63498000 1.0
Cu Cu21 1 0.52554250 0.50000000 0.14212000 1.0
Cu Cu22 1 0.24940150 0.00000000 0.25017200 1.0
Cu Cu23 1 0.25059850 0.50000000 0.74982800 1.0
Cu Cu24 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu25 1 0.39368250 0.50000000 0.63316700 1.0
Cu Cu26 1 0.39189950 0.00000000 0.14255300 1.0
Cu Cu27 1 0.10631750 0.00000000 0.36683300 1.0
Cu Cu28 1 0.10810050 0.50000000 0.85744700 1.0
Cu Cu29 1 0.47544150 0.00000000 0.36502000 1.0
Cu Cu30 1 0.97445750 0.00000000 0.85788000 1.0
Cu Cu31 1 0.52455850 0.00000000 0.63498000 1.0
Cu Cu32 1 0.02554250 0.00000000 0.14212000 1.0
Cu Cu33 1 0.74940150 0.50000000 0.25017200 1.0
Cu Cu34 1 0.75059850 0.00000000 0.74982800 1.0
Cu Cu35 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu36 1 0.89368250 0.00000000 0.63316700 1.0
Cu Cu37 1 0.89189950 0.50000000 0.14255300 1.0
Cu Cu38 1 0.60631750 0.50000000 0.36683300 1.0
Cu Cu39 1 0.60810050 0.00000000 0.85744700 1.0
|
[
[
1.089115645312634,
1.6642123659331727,
6.414375639166081
],
[
4.288384592256895,
4.845166869880474,
1.7603387493827767
],
[
2.1522211703616096,
1.5158072122581405,
0.8380493135013398
],
[
5.435625854765835,
4.694891864693465,
7.869802798704752
],
[
3.7351049717897595,
3.628167017267502,
4.6624540585397645
],
[
0.49825435286092495,
0.5446801133917636,
9.513630888259573
],
[
5.988905475232969,
5.911891717306438,
4.967687489547763
],
[
2.7430824628133186,
2.6353394647995487,
9.865927374322577
],
[
4.862005223511365,
4.77002936728697,
10.87863742900113
],
[
4.134666214600527,
2.136101831180138,
2.566616234166634
],
[
2.929034640192658,
5.349015531888262,
8.890561239211673
],
[
3.568485759110462,
1.043917747011175,
5.536436904307912
],
[
2.3331606487933247,
4.191043202685678,
12.01608543298346
],
[
2.02076454534144,
6.351332262777539,
1.527593218792825
],
[
3.241430743644543,
3.1887264717964006,
7.251920143487576
],
[
1.6206684078371216,
1.5900097890956566,
3.62621247633371
],
[
3.417076781517708,
5.7507346851228585,
6.330600858037574
],
[
4.6193363813606565,
2.488339879778077,
12.15150049531286
],
[
1.845118507468275,
3.789324049451081,
2.4489125042428266
],
[
3.083815592350333,
0.6916796984132363,
8.078685953076418
]
] |
[
[
4.461815158036747,
0,
0.8506281858071272
],
[
2.0208584733117396,
6.360039156382626,
1.5270884096129813
],
[
0,
0,
12.127133309914731
]
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | 0.019824
| 0
| 0.024957
| 12
| 12
|
[
"Cu",
"In"
] |
mp-1222267
|
mp-1222267
|
LuZnFeO4
|
# generated using pymatgen
data_LuZnFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83175115
_cell_length_b 8.83175115
_cell_length_c 8.83175154
_cell_angle_alpha 22.38641522
_cell_angle_beta 22.38641522
_cell_angle_gamma 22.38642339
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuZnFeO4
_chemical_formula_sum 'Lu1 Zn1 Fe1 O4'
_cell_volume 87.63336185
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00303500 0.00303500 0.00303500 1
Zn Zn1 1 0.21924300 0.21924300 0.21924300 1
Fe Fe2 1 0.78665000 0.78665000 0.78665000 1
O O3 1 0.12000900 0.12000900 0.12000900 1
O O4 1 0.86503000 0.86503000 0.86503000 1
O O5 1 0.29621200 0.29621200 0.29621200 1
O O6 1 0.70982000 0.70982000 0.70982000 1
|
# generated using pymatgen
data_LuZnFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42880484
_cell_length_b 3.42880484
_cell_length_c 25.82108364
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuZnFeO4
_chemical_formula_sum 'Lu3 Zn3 Fe3 O12'
_cell_volume 262.90002638
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00303500 1.0
Lu Lu1 1 0.66666667 0.33333333 0.33636833 1.0
Lu Lu2 1 0.33333333 0.66666667 0.66970167 1.0
Zn Zn3 1 0.00000000 0.00000000 0.21924300 1.0
Zn Zn4 1 0.66666667 0.33333333 0.55257633 1.0
Zn Zn5 1 0.33333333 0.66666667 0.88590967 1.0
Fe Fe6 1 0.66666667 0.33333333 0.11998333 1.0
Fe Fe7 1 0.33333333 0.66666667 0.45331667 1.0
Fe Fe8 1 0.00000000 0.00000000 0.78665000 1.0
O O9 1 0.00000000 0.00000000 0.12000900 1.0
O O10 1 0.66666667 0.33333333 0.19836333 1.0
O O11 1 0.00000000 0.00000000 0.29621200 1.0
O O12 1 0.66666667 0.33333333 0.04315333 1.0
O O13 1 0.66666667 0.33333333 0.45334233 1.0
O O14 1 0.33333333 0.66666667 0.53169667 1.0
O O15 1 0.66666667 0.33333333 0.62954533 1.0
O O16 1 0.33333333 0.66666667 0.37648667 1.0
O O17 1 0.33333333 0.66666667 0.78667567 1.0
O O18 1 0.00000000 0.00000000 0.86503000 1.0
O O19 1 0.33333333 0.66666667 0.96287867 1.0
O O20 1 0.00000000 0.00000000 0.70982000 1.0
|
[
[
0.0151128378147912,
0.00895321932051093,
8.75537859363421
],
[
1.0917245143420977,
0.6467646337682957,
3.314705780502568
],
[
3.9171380121929147,
2.320609548098821,
6.6999405314833504
],
[
0.5975870027397947,
0.35402533688144844,
5.811836903949922
],
[
4.307432650717901,
2.5518297557896434,
4.7275808820103515
],
[
1.4749930526507185,
0.873822405722301,
1.3778526309709618
],
[
3.5345616269176565,
2.0939618247397256,
8.633295875563608
]
] |
[
[
3.3635826400381754,
0,
0.6655933123411619
],
[
1.6159355855931916,
2.9499898914368794,
0.6655933123411619
],
[
0,
0,
8.83175154
]
] |
[
71,
30,
26,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.552532
| 1.1672
| 0.04871
| 160
| 160
|
[
"Fe",
"Lu",
"O",
"Zn"
] |
mp-1228422
|
mp-1228422
|
Ba2CeNbO6
|
# generated using pymatgen
data_Ba2CeNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12850720
_cell_length_b 6.12850720
_cell_length_c 6.12850720
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CeNbO6
_chemical_formula_sum 'Ba2 Ce1 Nb1 O6'
_cell_volume 162.76053332
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76369100 0.23630900 0.23630900 1
O O5 1 0.23630900 0.76369000 0.76369000 1
O O6 1 0.23631000 0.23631000 0.76369100 1
O O7 1 0.76369100 0.76369100 0.23630900 1
O O8 1 0.23631000 0.76369100 0.23630900 1
O O9 1 0.76369100 0.23630900 0.76369100 1
|
# generated using pymatgen
data_Ba2CeNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66701800
_cell_length_b 8.66701800
_cell_length_c 8.66701800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CeNbO6
_chemical_formula_sum 'Ba8 Ce4 Nb4 O24'
_cell_volume 651.04213313
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Ce Ce8 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce10 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce11 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.23630900 0.00000000 1.0
O O17 1 0.00000000 0.76369100 0.00000000 1.0
O O18 1 0.73630900 0.50000000 0.00000000 1.0
O O19 1 0.76369100 0.00000000 0.00000000 1.0
O O20 1 0.50000000 0.00000000 0.73630900 1.0
O O21 1 0.00000000 0.50000000 0.26369100 1.0
O O22 1 0.00000000 0.73630900 0.50000000 1.0
O O23 1 0.00000000 0.26369100 0.50000000 1.0
O O24 1 0.73630900 0.00000000 0.50000000 1.0
O O25 1 0.76369100 0.50000000 0.50000000 1.0
O O26 1 0.50000000 0.50000000 0.23630900 1.0
O O27 1 0.00000000 0.00000000 0.76369100 1.0
O O28 1 0.50000000 0.23630900 0.50000000 1.0
O O29 1 0.50000000 0.76369100 0.50000000 1.0
O O30 1 0.23630900 0.50000000 0.50000000 1.0
O O31 1 0.26369100 0.00000000 0.50000000 1.0
O O32 1 0.00000000 0.00000000 0.23630900 1.0
O O33 1 0.50000000 0.50000000 0.76369100 1.0
O O34 1 0.50000000 0.73630900 0.00000000 1.0
O O35 1 0.50000000 0.26369100 0.00000000 1.0
O O36 1 0.23630900 0.00000000 0.00000000 1.0
O O37 1 0.26369100 0.50000000 0.00000000 1.0
O O38 1 0.00000000 0.50000000 0.73630900 1.0
O O39 1 0.50000000 0.00000000 0.26369100 1.0
|
[
[
5.30744292247584,
3.7529288812432124,
9.1927608
],
[
1.76914764082528,
1.2509762937477382,
3.0642535999999994
],
[
3.538295281650561,
2.501952587495475,
6.1285072
],
[
0,
0,
0
],
[
2.6052786605368423,
3.821437346994014,
4.5124750079248
],
[
4.4713030570260734,
1.1824728319021116,
7.744536327821599
],
[
1.67227265430897,
1.1824678279969365,
6.1285072
],
[
5.404328523877997,
3.821437346994014,
6.1285072000000005
],
[
2.6052839679797652,
3.821437346994013,
7.7445363278216
],
[
4.4713119027642785,
1.1824678279969365,
4.512475007924799
]
] |
[
[
5.30744292247584,
0,
3.064253599999999
],
[
1.7691476408252795,
5.00390517499095,
3.0642536000000002
],
[
0,
0,
6.1285072
]
] |
[
56,
56,
58,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.366638
| 0
| 0.018045
| 225
| 225
|
[
"Ba",
"Ce",
"Nb",
"O"
] |
mp-5918
|
mp-5918
|
Hf2NiP
|
# generated using pymatgen
data_Hf2NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59291100
_cell_length_b 5.17763000
_cell_length_c 7.42691303
_cell_angle_alpha 70.38747536
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2NiP
_chemical_formula_sum 'Hf4 Ni2 P2'
_cell_volume 130.14556791
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.25000000 0.22111200 0.57161100 1
Hf Hf1 1 0.75000000 0.77888800 0.42838900 1
Hf Hf2 1 0.75000000 0.28405200 0.92555600 1
Hf Hf3 1 0.25000000 0.71594800 0.07444400 1
Ni Ni4 1 0.25000000 0.64387500 0.70822600 1
Ni Ni5 1 0.75000000 0.35612500 0.29177400 1
P P6 1 0.75000000 0.86042800 0.79030600 1
P P7 1 0.25000000 0.13957200 0.20969400 1
|
# generated using pymatgen
data_Hf2NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17763000
_cell_length_b 3.59291100
_cell_length_c 7.42691303
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.61252464
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2NiP
_chemical_formula_sum 'Hf4 Ni2 P2'
_cell_volume 130.14556791
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22111200 0.25000000 0.42838900 1.0
Hf Hf1 1 0.77888800 0.75000000 0.57161100 1.0
Hf Hf2 1 0.28405200 0.75000000 0.07444400 1.0
Hf Hf3 1 0.71594800 0.25000000 0.92555600 1.0
Ni Ni4 1 0.64387500 0.25000000 0.29177400 1.0
Ni Ni5 1 0.35612500 0.75000000 0.70822600 1.0
P P6 1 0.86042800 0.75000000 0.20969400 1.0
P P7 1 0.13957200 0.25000000 0.79030600 1.0
|
[
[
2.6946832499999993,
3.7988277166613273,
2.89166770633638
],
[
0.8982277499999999,
1.0784174285473898,
2.797335023781031
],
[
0.8982277499999998,
3.491853907221891,
5.62977051301434
],
[
2.6946832499999998,
1.3853912379868265,
0.05923221710307096
],
[
2.6946832499999998,
1.7369089273374545,
4.641019602039092
],
[
0.8982277499999998,
3.140336217871263,
1.0479831280783172
],
[
0.89822775,
0.6807268594070718,
5.6269703127119675
],
[
2.6946832499999993,
4.196518285801646,
0.062032417405443095
]
] |
[
[
3.592911,
0,
2.2000234778856578e-16
],
[
-2.986451327868412e-16,
4.877245145208717,
-1.73791029988259
],
[
0,
0,
7.42691303
]
] |
[
72,
72,
72,
72,
28,
28,
15,
15
] |
[
1,
1,
1
] | -0.972396
| 0
| 0
| 11
| 11
|
[
"Hf",
"Ni",
"P"
] |
mp-1187850
|
mp-1187850
|
YHoMg2
|
# generated using pymatgen
data_YHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36846358
_cell_length_b 5.36846358
_cell_length_c 5.36846358
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHoMg2
_chemical_formula_sum 'Y1 Ho1 Mg2'
_cell_volume 109.40446205
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59215400
_cell_length_b 7.59215400
_cell_length_c 7.59215400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHoMg2
_chemical_formula_sum 'Y4 Ho4 Mg8'
_cell_volume 437.61784888
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.099483893047702,
2.1916660789525104,
5.368463580000001
],
[
4.649225839571553,
3.287499118428765,
8.052695370000002
],
[
1.5497419465238527,
1.095833039476254,
2.6842317900000014
]
] |
[
[
4.649225839571553,
0,
2.6842317900000006
],
[
1.549741946523851,
4.38333215790502,
2.6842317900000006
],
[
0,
0,
5.36846358
]
] |
[
39,
67,
12,
12
] |
[
1,
1,
1
] | -0.089076
| 0
| 0.003012
| 225
| 225
|
[
"Ho",
"Mg",
"Y"
] |
mp-34255
|
mp-34255
|
Eu(LuS2)2
|
# generated using pymatgen
data_Eu(LuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22600001
_cell_length_b 7.22600001
_cell_length_c 7.22600001
_cell_angle_alpha 109.29535445
_cell_angle_beta 109.29535445
_cell_angle_gamma 109.82352847
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(LuS2)2
_chemical_formula_sum 'Eu2 Lu4 S8'
_cell_volume 290.44216027
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1
Lu Lu2 1 0.62500000 0.25647000 0.13147000 1
Lu Lu3 1 0.50647000 0.37500000 0.63147000 1
Lu Lu4 1 0.12500000 0.49353000 0.86853000 1
Lu Lu5 1 0.74353000 0.87500000 0.36853000 1
S S6 1 0.73948600 0.13708900 0.74574400 1
S S7 1 0.85865500 0.61291100 0.10239700 1
S S8 1 0.00625700 0.26051400 0.39760300 1
S S9 1 0.86291100 0.60865500 0.60239700 1
S S10 1 0.38708900 0.48948600 0.24574400 1
S S11 1 0.51051400 0.75625700 0.89760300 1
S S12 1 0.39134500 0.99374300 0.25425600 1
S S13 1 0.24374300 0.14134500 0.75425600 1
|
# generated using pymatgen
data_Eu(LuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36196600
_cell_length_b 8.36196600
_cell_length_c 8.30754800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(LuS2)2
_chemical_formula_sum 'Eu4 Lu8 S16'
_cell_volume 580.88432073
_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 0.50000000 0.50000000 0.50000000 1.0
Eu Eu1 1 0.50000000 0.00000000 0.25000000 1.0
Eu Eu2 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu3 1 0.00000000 0.50000000 0.75000000 1.0
Lu Lu4 1 0.75000000 0.88147000 0.62500000 1.0
Lu Lu5 1 0.88147000 0.25000000 0.37500000 1.0
Lu Lu6 1 0.75000000 0.61853000 0.12500000 1.0
Lu Lu7 1 0.61853000 0.25000000 0.87500000 1.0
Lu Lu8 1 0.25000000 0.38147000 0.12500000 1.0
Lu Lu9 1 0.38147000 0.75000000 0.87500000 1.0
Lu Lu10 1 0.25000000 0.11853000 0.62500000 1.0
Lu Lu11 1 0.11853000 0.75000000 0.37500000 1.0
S S12 1 0.17407050 0.07167350 0.31541550 1.0
S S13 1 0.67407050 0.92832650 0.93458450 1.0
S S14 1 0.57167350 0.32592950 0.18458450 1.0
S S15 1 0.92832650 0.17407050 0.68458450 1.0
S S16 1 0.57167350 0.17407050 0.56541550 1.0
S S17 1 0.82592950 0.57167350 0.43458450 1.0
S S18 1 0.32592950 0.42832650 0.81541550 1.0
S S19 1 0.92832650 0.32592950 0.06541550 1.0
S S20 1 0.67407050 0.57167350 0.81541550 1.0
S S21 1 0.17407050 0.42832650 0.43458450 1.0
S S22 1 0.07167350 0.82592950 0.68458450 1.0
S S23 1 0.42832650 0.67407050 0.18458450 1.0
S S24 1 0.07167350 0.67407050 0.06541550 1.0
S S25 1 0.32592950 0.07167350 0.93458450 1.0
S S26 1 0.82592950 0.92832650 0.31541550 1.0
S S27 1 0.42832650 0.82592950 0.56541550 1.0
|
[
[
2.5631032724072145,
1.473367245693083,
3.6130000048105693
],
[
0,
0,
0
],
[
5.499987660662279,
0.736683622846542,
1.1861064631292222
],
[
-0.005508973507732398,
4.381970992760713,
3.6207655607277824
],
[
-1.2207274970214415,
3.683418114232708,
0.0077655558175959575
],
[
2.5908763748013874,
2.9848652357047043,
-0.039149503129606036
],
[
0.4082582432801662,
2.3063796190630383,
5.6146858612483355
],
[
4.392229659052364,
3.008698424271035,
2.0704534540879167
],
[
1.185049967436695,
5.085539213393057,
0.8451902618511089
],
[
2.6904911830118405,
0.03688132889418915,
0.9177646697797872
],
[
4.318355203662435,
1.4364859167988937,
-1.3769039759888289
],
[
-2.210577883165487,
5.060450715933395,
2.080255192706282
],
[
2.580824783420266,
4.3581436976633645,
-2.6021623928461777
],
[
0.36462397317070616,
2.2812970150723593,
2.001693082251569
]
] |
[
[
6.820099307161611,
0,
-2.387744039030221
],
[
-3.3877855246943644,
5.893468982772333,
-2.450511932697281
],
[
0,
0,
7.22600001
]
] |
[
63,
63,
71,
71,
71,
71,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.301184
| 0.3843
| 0.059389
| 122
| 122
|
[
"Eu",
"Lu",
"S"
] |
mp-551900
|
mp-551900
|
PrBi2BrO4
|
# generated using pymatgen
data_PrBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99348400
_cell_length_b 3.99348400
_cell_length_c 9.46534400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrBi2BrO4
_chemical_formula_sum 'Pr1 Bi2 Br1 O4'
_cell_volume 150.95249643
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Bi Bi1 1 0.50000000 0.50000000 0.72813900 1
Bi Bi2 1 0.50000000 0.50000000 0.27186100 1
Br Br3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.84283300 1
O O5 1 0.00000000 0.50000000 0.15716700 1
O O6 1 0.50000000 0.00000000 0.15716700 1
O O7 1 0.50000000 0.00000000 0.84283300 1
|
# generated using pymatgen
data_PrBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99348400
_cell_length_b 3.99348400
_cell_length_c 9.46534400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrBi2BrO4
_chemical_formula_sum 'Pr1 Bi2 Br1 O4'
_cell_volume 150.95249643
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Bi Bi1 1 0.50000000 0.50000000 0.72813900 1.0
Bi Bi2 1 0.50000000 0.50000000 0.27186100 1.0
Br Br3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.84283300 1.0
O O5 1 0.00000000 0.50000000 0.15716700 1.0
O O6 1 0.50000000 0.00000000 0.15716700 1.0
O O7 1 0.50000000 0.00000000 0.84283300 1.0
|
[
[
0,
0,
0
],
[
1.9967419999999998,
1.996742,
6.892086114816
],
[
1.9967419999999998,
1.996742,
2.5732578851840002
],
[
0,
0,
4.732672
],
[
-1.2226518495115422e-16,
1.996742,
7.977704279552
],
[
-1.2226518495115422e-16,
1.996742,
1.487639720448
],
[
1.996742,
0,
1.487639720448
],
[
1.996742,
0,
7.977704279552
]
] |
[
[
3.993484,
0,
2.4453036990230844e-16
],
[
-2.4453036990230844e-16,
3.993484,
2.4453036990230844e-16
],
[
0,
0,
9.465344
]
] |
[
59,
83,
83,
35,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.345318
| 1.2867
| 0
| 123
| 123
|
[
"Pr",
"Bi",
"Br",
"O"
] |
mp-1184381
|
mp-1184381
|
Gd2AgAu
|
# generated using pymatgen
data_Gd2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16862813
_cell_length_b 5.16862813
_cell_length_c 5.16862813
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2AgAu
_chemical_formula_sum 'Gd2 Ag1 Au1'
_cell_volume 97.63619874
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Gd Gd1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Gd2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30954400
_cell_length_b 7.30954400
_cell_length_c 7.30954400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2AgAu
_chemical_formula_sum 'Gd8 Ag4 Au4'
_cell_volume 390.54479502
_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
Gd Gd0 1 0.75000000 0.25000000 0.75000000 1.0
Gd Gd1 1 0.75000000 0.25000000 0.25000000 1.0
Gd Gd2 1 0.75000000 0.75000000 0.25000000 1.0
Gd Gd3 1 0.75000000 0.75000000 0.75000000 1.0
Gd Gd4 1 0.25000000 0.25000000 0.25000000 1.0
Gd Gd5 1 0.25000000 0.25000000 0.75000000 1.0
Gd Gd6 1 0.25000000 0.75000000 0.75000000 1.0
Gd Gd7 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Au Au12 1 0.00000000 0.00000000 0.00000000 1.0
Au Au13 1 0.00000000 0.50000000 0.50000000 1.0
Au Au14 1 0.50000000 0.00000000 0.50000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.476163263294857,
3.1651253971738997,
7.752942194999998
],
[
1.4920544210982853,
1.0550417990579657,
2.5843140649999987
],
[
2.984108842196571,
2.1100835981159327,
5.168628129999998
],
[
0,
0,
0
]
] |
[
[
4.476163263294858,
0,
2.584314064999999
],
[
1.4920544210982851,
4.220167196231866,
2.584314064999999
],
[
0,
0,
5.168628129999999
]
] |
[
64,
64,
47,
79
] |
[
1,
1,
1
] | -0.571438
| 0
| 0
| 225
| 225
|
[
"Ag",
"Au",
"Gd"
] |
mp-2794
|
mp-2794
|
Fe5C2
|
# generated using pymatgen
data_Fe5C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22366451
_cell_length_b 6.22366451
_cell_length_c 4.98962659
_cell_angle_alpha 82.94196439
_cell_angle_beta 82.94196439
_cell_angle_gamma 42.45986446
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe5C2
_chemical_formula_sum 'Fe10 C4'
_cell_volume 129.33171477
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18176700 0.01502200 0.58300600 1
Fe Fe1 1 0.98497800 0.81823300 0.91699400 1
Fe Fe2 1 0.20379700 0.36757700 0.31061200 1
Fe Fe3 1 0.63242300 0.79620300 0.18938800 1
Fe Fe4 1 0.79620300 0.63242300 0.68938800 1
Fe Fe5 1 0.36757700 0.20379700 0.81061200 1
Fe Fe6 1 0.01502200 0.18176700 0.08300600 1
Fe Fe7 1 0.81823300 0.98497800 0.41699400 1
Fe Fe8 1 0.56722500 0.43277500 0.75000000 1
Fe Fe9 1 0.43277500 0.56722500 0.25000000 1
C C10 1 0.20141000 0.57247500 0.57871100 1
C C11 1 0.42752500 0.79859000 0.92128900 1
C C12 1 0.79859000 0.42752500 0.42128900 1
C C13 1 0.57247500 0.20141000 0.07871100 1
|
# generated using pymatgen
data_Fe5C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.60258799
_cell_length_b 4.50732200
_cell_length_c 4.98962659
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.57481549
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe5C2
_chemical_formula_sum 'Fe20 C8'
_cell_volume 258.66342944
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.90160550 0.91662750 0.58300600 1.0
Fe Fe1 1 0.59839450 0.41662750 0.91699400 1.0
Fe Fe2 1 0.71431300 0.08189000 0.31061200 1.0
Fe Fe3 1 0.78568700 0.58189000 0.18938800 1.0
Fe Fe4 1 0.78568700 0.41811000 0.68938800 1.0
Fe Fe5 1 0.71431300 0.91811000 0.81061200 1.0
Fe Fe6 1 0.90160550 0.08337250 0.08300600 1.0
Fe Fe7 1 0.59839450 0.58337250 0.41699400 1.0
Fe Fe8 1 0.00000000 0.43277500 0.75000000 1.0
Fe Fe9 1 0.00000000 0.56722500 0.25000000 1.0
Fe Fe10 1 0.40160550 0.41662750 0.58300600 1.0
Fe Fe11 1 0.09839450 0.91662750 0.91699400 1.0
Fe Fe12 1 0.21431300 0.58189000 0.31061200 1.0
Fe Fe13 1 0.28568700 0.08189000 0.18938800 1.0
Fe Fe14 1 0.28568700 0.91811000 0.68938800 1.0
Fe Fe15 1 0.21431300 0.41811000 0.81061200 1.0
Fe Fe16 1 0.40160550 0.58337250 0.08300600 1.0
Fe Fe17 1 0.09839450 0.08337250 0.41699400 1.0
Fe Fe18 1 0.50000000 0.93277500 0.75000000 1.0
Fe Fe19 1 0.50000000 0.06722500 0.25000000 1.0
C C20 1 0.61305750 0.18553250 0.57871100 1.0
C C21 1 0.88694250 0.68553250 0.92128900 1.0
C C22 1 0.88694250 0.31446750 0.42128900 1.0
C C23 1 0.61305750 0.81446750 0.07871100 1.0
C C24 1 0.11305750 0.68553250 0.57871100 1.0
C C25 1 0.38694250 0.18553250 0.92128900 1.0
C C26 1 0.38694250 0.81446750 0.42128900 1.0
C C27 1 0.11305750 0.31446750 0.07871100 1.0
|
[
[
3.9994608163758962,
2.883597233484806,
3.0338403530025744
],
[
0.545277630204978,
4.535530271596117,
0.36586934538613647
],
[
2.5831022584859413,
1.5363133550721306,
1.4449772350436787
],
[
0.8111318689411587,
0.9367291466215109,
3.107298584402919
],
[
1.3801554063365544,
3.409771648315152,
2.5334351914334134
],
[
3.152125795881337,
4.009355856765771,
0.8711138420741731
],
[
3.4179800346175178,
0.41055473179116475,
3.612543081090955
],
[
-0.03620315155340037,
2.0624877699024764,
0.9445720734745179
],
[
2.2045266083321704,
3.709563752540462,
-1.3856222072113658
],
[
1.7587310564903258,
1.2365212508468204,
-0.8596298763115414
],
[
1.6583831854681426,
2.8623537983952576,
0.3546705807822312
],
[
0.6267833923587147,
4.556773706685666,
3.922827589877014
],
[
2.304874479354354,
2.083731204992025,
3.623741845694861
],
[
3.336474272463781,
0.3893112967016164,
0.05558483660007894
]
] |
[
[
4.201431488358374,
0,
-1.632153497091038
],
[
-0.23817382353587768,
4.9460850033872825,
-0.6130985864318699
],
[
0,
0,
6.22366451
]
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6,
6,
6,
6
] |
[
1,
1,
1
] | 0.05865
| 0
| 0.05865
| 15
| 15
|
[
"Fe",
"C"
] |
mp-985468
|
mp-985468
|
Er2Ga8Co
|
# generated using pymatgen
data_Er2Ga8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24625100
_cell_length_b 4.24625100
_cell_length_c 11.01832500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Ga8Co
_chemical_formula_sum 'Er2 Ga8 Co1'
_cell_volume 198.66753472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.69470500 1
Er Er1 1 0.00000000 0.00000000 0.30529500 1
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1
Ga Ga3 1 0.00000000 0.50000000 0.50000000 1
Ga Ga4 1 0.50000000 0.50000000 0.69812900 1
Ga Ga5 1 0.50000000 0.50000000 0.30187100 1
Ga Ga6 1 0.50000000 0.00000000 0.88346800 1
Ga Ga7 1 0.00000000 0.50000000 0.88346800 1
Ga Ga8 1 0.50000000 0.00000000 0.11653200 1
Ga Ga9 1 0.00000000 0.50000000 0.11653200 1
Co Co10 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Er2Ga8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24625100
_cell_length_b 4.24625100
_cell_length_c 11.01832500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Ga8Co
_chemical_formula_sum 'Er2 Ga8 Co1'
_cell_volume 198.66753472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.69470500 1.0
Er Er1 1 0.00000000 0.00000000 0.30529500 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga4 1 0.50000000 0.50000000 0.69812900 1.0
Ga Ga5 1 0.50000000 0.50000000 0.30187100 1.0
Ga Ga6 1 0.50000000 0.00000000 0.88346800 1.0
Ga Ga7 1 0.00000000 0.50000000 0.88346800 1.0
Ga Ga8 1 0.50000000 0.00000000 0.11653200 1.0
Ga Ga9 1 0.00000000 0.50000000 0.11653200 1.0
Co Co10 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
7.654485469125
],
[
0,
0,
3.363839530875
],
[
2.1231255,
0,
5.5091625
],
[
-1.3000394238815619e-16,
2.1231255,
5.5091625
],
[
2.1231255,
2.1231255,
7.692212213925001
],
[
2.1231255,
2.1231255,
3.3261127860750004
],
[
2.1231255,
0,
9.734337551100001
],
[
-1.3000394238815619e-16,
2.1231255,
9.734337551100001
],
[
2.1231255,
0,
1.2839874489000003
],
[
-1.3000394238815619e-16,
2.1231255,
1.2839874489000003
],
[
0,
0,
0
]
] |
[
[
4.246251,
0,
2.6000788477631237e-16
],
[
-2.6000788477631237e-16,
4.246251,
2.6000788477631237e-16
],
[
0,
0,
11.018325
]
] |
[
68,
68,
31,
31,
31,
31,
31,
31,
31,
31,
27
] |
[
1,
1,
1
] | -0.479051
| 0
| 0.008609
| 123
| 123
|
[
"Co",
"Er",
"Ga"
] |
mp-1018086
|
mp-1018086
|
CePd
|
# generated using pymatgen
data_CePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85275267
_cell_length_b 5.85275267
_cell_length_c 4.51624100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.79507763
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePd
_chemical_formula_sum 'Ce2 Pd2'
_cell_volume 95.67979570
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86308500 0.13691500 0.75000000 1
Ce Ce1 1 0.13691500 0.86308500 0.25000000 1
Pd Pd2 1 0.58954700 0.41045300 0.75000000 1
Pd Pd3 1 0.41045300 0.58954700 0.25000000 1
|
# generated using pymatgen
data_CePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83072600
_cell_length_b 11.06094000
_cell_length_c 4.51624100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePd
_chemical_formula_sum 'Ce4 Pd4'
_cell_volume 191.35959125
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.63691500 0.75000000 1.0
Ce Ce1 1 0.00000000 0.86308500 0.25000000 1.0
Ce Ce2 1 0.00000000 0.13691500 0.75000000 1.0
Ce Ce3 1 0.50000000 0.36308500 0.25000000 1.0
Pd Pd4 1 0.50000000 0.91045300 0.75000000 1.0
Pd Pd5 1 0.00000000 0.58954700 0.25000000 1.0
Pd Pd6 1 0.00000000 0.41045300 0.75000000 1.0
Pd Pd7 1 0.50000000 0.08954700 0.25000000 1.0
|
[
[
3.1241834465456315,
3.3871807499999997,
3.168097594255737
],
[
0.49560307105765355,
1.12906025,
1.4310174709681833
],
[
2.134034282093464,
3.3871807499999997,
0.30911459769805666
],
[
1.4857522355098212,
1.12906025,
4.290000467525863
]
] |
[
[
3.619786517603285,
0,
-1.2536376047760807
],
[
7.262669443498262e-16,
4.516241,
2.7654000424140207e-16
],
[
0,
0,
5.85275267
]
] |
[
58,
58,
46,
46
] |
[
1,
1,
1
] | -0.682643
| 0
| 0
| 63
| 63
|
[
"Ce",
"Pd"
] |
mp-763927
|
mp-763927
|
V6O7F5
|
# generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69920400
_cell_length_b 5.65617063
_cell_length_c 7.75746768
_cell_angle_alpha 86.08736329
_cell_angle_beta 89.31579948
_cell_angle_gamma 89.05541575
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 205.66898775
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48060500 0.84899300 0.66903700 1
V V1 1 0.49113100 0.49380100 0.99716500 1
V V2 1 0.53078800 0.16959200 0.33783900 1
V V3 1 0.02890200 0.32611400 0.66345900 1
V V4 1 0.93777500 0.66372100 0.32911200 1
V V5 1 0.00504200 0.00421200 0.00260900 1
O O6 1 0.81061500 0.37538400 0.43498500 1
O O7 1 0.80587600 0.69707400 0.10641800 1
O O8 1 0.69010700 0.20159100 0.10472200 1
O O9 1 0.70920100 0.85807100 0.44148400 1
O O10 1 0.31428700 0.13194500 0.56144000 1
O O11 1 0.30582900 0.79288700 0.89589500 1
O O12 1 0.19151500 0.29559200 0.89576000 1
F F13 1 0.80294600 0.03786700 0.76579700 1
F F14 1 0.70247300 0.53795700 0.75643000 1
F F15 1 0.29122900 0.47199300 0.24107700 1
F F16 1 0.20137000 0.95868300 0.24065400 1
F F17 1 0.20030700 0.63452200 0.55611500 1
|
# generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69920400
_cell_length_b 5.65617063
_cell_length_c 7.75746768
_cell_angle_alpha 86.08736329
_cell_angle_beta 89.31579948
_cell_angle_gamma 89.05541575
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 205.66898776
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48060500 0.84899300 0.66903700 1.0
V V1 1 0.49113100 0.49380100 0.99716500 1.0
V V2 1 0.53078800 0.16959200 0.33783900 1.0
V V3 1 0.02890200 0.32611400 0.66345900 1.0
V V4 1 0.93777500 0.66372100 0.32911200 1.0
V V5 1 0.00504200 0.00421200 0.00260900 1.0
O O6 1 0.81061500 0.37538400 0.43498500 1.0
O O7 1 0.80587600 0.69707400 0.10641800 1.0
O O8 1 0.69010700 0.20159100 0.10472200 1.0
O O9 1 0.70920100 0.85807100 0.44148400 1.0
O O10 1 0.31428700 0.13194500 0.56144000 1.0
O O11 1 0.30582900 0.79288700 0.89589500 1.0
O O12 1 0.19151500 0.29559200 0.89576000 1.0
F F13 1 0.80294600 0.03786700 0.76579700 1.0
F F14 1 0.70247300 0.53795700 0.75643000 1.0
F F15 1 0.29122900 0.47199300 0.24107700 1.0
F F16 1 0.20137000 0.95868300 0.24065400 1.0
F F17 1 0.20030700 0.63452200 0.55611500 1.0
|
[
[
2.333555992171212,
4.7902658049176505,
5.544671210550898
],
[
2.351531506680994,
2.7861690788194258,
7.953617635068748
],
[
2.5091361546196898,
0.9568874636040511,
2.716014148944951
],
[
0.1647139705582693,
1.840030180113281,
5.274247486953933
],
[
4.465315106878581,
3.7449072139649537,
2.861862001613673
],
[
0.024065055576352783,
0.02376533089237855,
0.0221477864871126
],
[
3.8422482840752306,
2.118025871724746,
3.5647490043310848
],
[
3.848495453964436,
3.9330945551932306,
1.1397916664318468
],
[
3.2605916986504186,
1.1374351424324511,
0.9289066901020456
],
[
3.4085033267417177,
4.841486525202791,
3.795767367580377
],
[
1.488489238693304,
0.7444721235980266,
4.42391295921809
],
[
1.5073331482261618,
4.473699410081993,
7.2730532052104016
],
[
0.926105628690424,
1.6678161655128114,
7.073659939842329
],
[
3.7762946179793815,
0.21365664408872237,
6.000317147734229
],
[
3.348513925742126,
3.0353100927994516,
6.115025032021145
],
[
1.4102851104262517,
2.6631219904763603,
2.0686552079144613
],
[
1.03119041604494,
5.409168735968221,
2.2481697429437344
],
[
0.9974613751686147,
3.580157950734526,
4.570178449253729
]
] |
[
[
4.698868949186056,
0,
0.05611445438679142
],
[
0.08864157990424797,
5.64229128499016,
0.3859506721211765
],
[
0,
0,
7.75746768
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.75413
| 0.897
| 0.033102
| 1
| 1
|
[
"F",
"O",
"V"
] |
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