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-1173959
|
mp-1173959
|
Li3Mn2CoO6
|
# generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09100900
_cell_length_b 5.10306719
_cell_length_c 5.10666674
_cell_angle_alpha 79.00720654
_cell_angle_beta 73.41905090
_cell_angle_gamma 63.97566833
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2CoO6
_chemical_formula_sum 'Li3 Mn2 Co1 O6'
_cell_volume 113.93017780
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85753900 0.31224300 0.49261000 1
Li Li1 1 0.14246100 0.68775700 0.50739000 1
Li Li2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.33224400 0.33294500 0.99927700 1
Mn Mn4 1 0.66775600 0.66705500 0.00072300 1
Co Co5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.23946400 0.01888400 0.23366600 1
O O7 1 0.59971100 0.32865100 0.21592700 1
O O8 1 0.90012000 0.67958200 0.23722300 1
O O9 1 0.40028900 0.67134900 0.78407300 1
O O10 1 0.76053600 0.98111600 0.76633400 1
O O11 1 0.09988000 0.32041800 0.76277700 1
|
# generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09100900
_cell_length_b 5.10306719
_cell_length_c 5.10666674
_cell_angle_alpha 79.00720654
_cell_angle_beta 73.41905090
_cell_angle_gamma 63.97566833
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2CoO6
_chemical_formula_sum 'Li3 Mn2 Co1 O6'
_cell_volume 113.93017763
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85753900 0.31224300 0.49261000 1.0
Li Li1 1 0.14246100 0.68775700 0.50739000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.33224400 0.33294500 0.99927700 1.0
Mn Mn4 1 0.66775600 0.66705500 0.00072300 1.0
Co Co5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.23946400 0.01888400 0.23366600 1.0
O O7 1 0.59971100 0.32865100 0.21592700 1.0
O O8 1 0.90012000 0.67958200 0.23722300 1.0
O O9 1 0.40028900 0.67134900 0.78407300 1.0
O O10 1 0.76053600 0.98111600 0.76633400 1.0
O O11 1 0.09988000 0.32041800 0.76277700 1.0
|
[
[
4.8231718116429985,
1.4276947511333637,
4.065282450110581
],
[
2.1025315486773346,
3.144688780709988,
3.4672851000249736
],
[
2.4396560925685282,
0,
3.279743247075959
],
[
2.302457907460072,
1.5223522350095848,
5.909647738529901
],
[
4.62324545286026,
3.050031296833767,
1.6229198116056527
],
[
0,
0,
0
],
[
1.2070636640538213,
0.08634489061532986,
1.55952808273827
],
[
3.5987256959758884,
1.5027184201238495,
2.293743278880259
],
[
5.782657091698969,
3.1073095453371686,
3.1804192913577163
],
[
3.3269776643444446,
3.069665111719502,
5.238824271255295
],
[
5.718639696266512,
4.4860386412280215,
5.9730394673972835
],
[
1.143046268621364,
1.465073986506183,
4.352148258777838
]
] |
[
[
4.8793121851370564,
0,
1.4528197541519188
],
[
2.046391175183276,
4.572383531843352,
0.9730810559836356
],
[
0,
0,
5.10666674
]
] |
[
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.977067
| 1.0325
| 0.04701
| 2
| 2
|
[
"Co",
"Li",
"Mn",
"O"
] |
mp-14797
|
mp-14797
|
RbPt2Se3
|
# generated using pymatgen
data_RbPt2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15482238
_cell_length_b 8.15482238
_cell_length_c 8.15482166
_cell_angle_alpha 55.19492308
_cell_angle_beta 55.19492308
_cell_angle_gamma 55.19492797
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPt2Se3
_chemical_formula_sum 'Rb2 Pt4 Se6'
_cell_volume 340.63043886
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80045200 0.80045200 0.80045200 1
Rb Rb1 1 0.19954800 0.19954800 0.19954800 1
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 0.50000000 0.50000000 0.00000000 1
Pt Pt4 1 0.50000000 0.00000000 0.50000000 1
Pt Pt5 1 0.00000000 0.50000000 0.50000000 1
Se Se6 1 0.76963000 0.76963000 0.28288600 1
Se Se7 1 0.28288600 0.76963000 0.76963000 1
Se Se8 1 0.76963000 0.28288600 0.76963000 1
Se Se9 1 0.71711400 0.23037000 0.23037000 1
Se Se10 1 0.23037000 0.23037000 0.71711400 1
Se Se11 1 0.23037000 0.71711400 0.23037000 1
|
# generated using pymatgen
data_RbPt2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55555352
_cell_length_b 7.55555352
_cell_length_c 20.67004976
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPt2Se3
_chemical_formula_sum 'Rb6 Pt12 Se18'
_cell_volume 1021.89135905
_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
Rb Rb0 1 0.66666667 0.33333333 0.13378533 1.0
Rb Rb1 1 0.00000000 0.00000000 0.19954800 1.0
Rb Rb2 1 0.33333333 0.66666667 0.46711867 1.0
Rb Rb3 1 0.66666667 0.33333333 0.53288133 1.0
Rb Rb4 1 0.00000000 0.00000000 0.80045200 1.0
Rb Rb5 1 0.33333333 0.66666667 0.86621467 1.0
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt7 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt9 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt10 1 0.66666667 0.33333333 0.33333333 1.0
Pt Pt11 1 0.16666667 0.33333333 0.33333333 1.0
Pt Pt12 1 0.16666667 0.83333333 0.33333333 1.0
Pt Pt13 1 0.66666667 0.83333333 0.33333333 1.0
Pt Pt14 1 0.33333333 0.66666667 0.66666667 1.0
Pt Pt15 1 0.83333333 0.66666667 0.66666667 1.0
Pt Pt16 1 0.83333333 0.16666667 0.66666667 1.0
Pt Pt17 1 0.33333333 0.16666667 0.66666667 1.0
Se Se18 1 0.49558133 0.99116267 0.27404867 1.0
Se Se19 1 0.00883733 0.50441867 0.27404867 1.0
Se Se20 1 0.49558133 0.50441867 0.27404867 1.0
Se Se21 1 0.65782933 0.82891467 0.05928467 1.0
Se Se22 1 0.17108533 0.34217067 0.05928467 1.0
Se Se23 1 0.17108533 0.82891467 0.05928467 1.0
Se Se24 1 0.16224800 0.32449600 0.60738200 1.0
Se Se25 1 0.67550400 0.83775200 0.60738200 1.0
Se Se26 1 0.16224800 0.83775200 0.60738200 1.0
Se Se27 1 0.32449600 0.16224800 0.39261800 1.0
Se Se28 1 0.83775200 0.67550400 0.39261800 1.0
Se Se29 1 0.83775200 0.16224800 0.39261800 1.0
Se Se30 1 0.82891467 0.65782933 0.94071533 1.0
Se Se31 1 0.34217067 0.17108533 0.94071533 1.0
Se Se32 1 0.82891467 0.17108533 0.94071533 1.0
Se Se33 1 0.99116267 0.49558133 0.72595133 1.0
Se Se34 1 0.50441867 0.00883733 0.72595133 1.0
Se Se35 1 0.50441867 0.49558133 0.72595133 1.0
|
[
[
7.307364952194145,
4.993378001568612,
10.485256082013462
],
[
1.8216833257714855,
1.244819918567276,
4.669886676796239
],
[
0,
0,
0
],
[
4.564524138982815,
3.1190989600679435,
3.5001605494048516
],
[
1.216567374220835,
3.1190989600679435,
1.7500802747024258
],
[
5.78109151320365,
6.238197920135887,
5.250240824107277
],
[
7.025989426170688,
4.801104265274183,
6.838024778794552
],
[
5.841675686175196,
1.764698856835561,
5.134342632335037
],
[
3.766793691156078,
4.801104265274183,
5.134342632335037
],
[
3.287372591790435,
4.473499063300328,
10.020800126474667
],
[
2.103058851794942,
1.4370936548617046,
8.317117980015151
],
[
5.362254586809553,
1.4370936548617046,
10.020800126474667
]
] |
[
[
6.69591352952396,
0,
3.5001605494048516
],
[
2.43313474844167,
6.238197920135887,
3.5001605494048516
],
[
0,
0,
8.15482166
]
] |
[
37,
37,
78,
78,
78,
78,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.884553
| 1.1132
| 0
| 166
| 166
|
[
"Rb",
"Pt",
"Se"
] |
mp-1226762
|
mp-1226762
|
Ce2ThO6
|
# generated using pymatgen
data_Ce2ThO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90688914
_cell_length_b 3.90688914
_cell_length_c 9.54012300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998548
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2ThO6
_chemical_formula_sum 'Ce2 Th1 O6'
_cell_volume 126.10922189
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.66282600 1
Ce Ce1 1 0.66666700 0.33333300 0.33717400 1
Th Th2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.00000000 0.00000000 0.25532700 1
O O4 1 0.33333300 0.66666700 0.91277000 1
O O5 1 0.66666700 0.33333300 0.58211500 1
O O6 1 0.66666700 0.33333300 0.08723000 1
O O7 1 0.00000000 0.00000000 0.74467300 1
O O8 1 0.33333300 0.66666700 0.41788500 1
|
# generated using pymatgen
data_Ce2ThO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90688914
_cell_length_b 3.90688914
_cell_length_c 9.54012300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2ThO6
_chemical_formula_sum 'Ce2 Th1 O6'
_cell_volume 126.10920326
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.33333333 0.66666667 0.66282600 1.0
Ce Ce1 1 0.66666667 0.33333333 0.33717400 1.0
Th Th2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.00000000 0.00000000 0.25532700 1.0
O O4 1 0.33333333 0.66666667 0.91277000 1.0
O O5 1 0.66666667 0.33333333 0.58211500 1.0
O O6 1 0.66666667 0.33333333 0.08723000 1.0
O O7 1 0.00000000 0.00000000 0.74467300 1.0
O O8 1 0.33333333 0.66666667 0.41788500 1.0
|
[
[
1.9534449987219231,
1.1278216658289284,
3.2166814324020003
],
[
1.034485275172467e-15,
2.255643331657857,
6.3234415675980005
],
[
0,
0,
0
],
[
0,
0,
7.104272014778998
],
[
1.9534449987219231,
1.1278216658289284,
0.83218492929
],
[
1.034485275172467e-15,
2.255643331657857,
3.9866742998549998
],
[
1.034485275172467e-15,
2.255643331657857,
8.70793807071
],
[
0,
0,
2.4358509852209997
],
[
1.9534449987219231,
1.1278216658289284,
5.553448700145
]
] |
[
[
3.906889997443846,
0,
1.1067318624674962e-15
],
[
-1.9534449987219216,
3.383464997486785,
2.3922796399622776e-16
],
[
0,
0,
9.540123
]
] |
[
58,
58,
90,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -4.069106
| 2.0332
| 0.0058
| 164
| 164
|
[
"Ce",
"O",
"Th"
] |
mp-32539
|
mp-32539
|
W(ClO)2
|
# generated using pymatgen
data_W(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87457900
_cell_length_b 7.72434600
_cell_length_c 8.32216400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural W(ClO)2
_chemical_formula_sum 'W2 Cl4 O4'
_cell_volume 249.07062428
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.52883000 0.52318100 0.00000000 1
W W1 1 0.47117000 0.02318100 0.00000000 1
Cl Cl2 1 0.49021700 0.54096300 0.27904100 1
Cl Cl3 1 0.49021700 0.54096300 0.72095900 1
Cl Cl4 1 0.50978300 0.04096300 0.27904100 1
Cl Cl5 1 0.50978300 0.04096300 0.72095900 1
O O6 1 0.00427400 0.53333500 0.00000000 1
O O7 1 0.99572600 0.03333500 0.00000000 1
O O8 1 0.50180800 0.28355900 0.00000000 1
O O9 1 0.49819200 0.78355900 0.00000000 1
|
# generated using pymatgen
data_W(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87457900
_cell_length_b 7.72434600
_cell_length_c 8.32216400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural W(ClO)2
_chemical_formula_sum 'W2 Cl4 O4'
_cell_volume 249.07062428
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.52883000 0.52318100 0.00000000 1.0
W W1 1 0.47117000 0.02318100 0.00000000 1.0
Cl Cl2 1 0.49021700 0.54096300 0.27904100 1.0
Cl Cl3 1 0.49021700 0.54096300 0.72095900 1.0
Cl Cl4 1 0.50978300 0.04096300 0.27904100 1.0
Cl Cl5 1 0.50978300 0.04096300 0.72095900 1.0
O O6 1 0.00427400 0.53333500 0.00000000 1.0
O O7 1 0.99572600 0.03333500 0.00000000 1.0
O O8 1 0.50180800 0.28355900 0.00000000 1.0
O O9 1 0.49819200 0.78355900 0.00000000 1.0
|
[
[
2.04899361257,
4.041231064626,
3.729187078508152e-16
],
[
1.82558538743,
0.179058064626,
1.2274900934960406e-16
],
[
1.899384493643,
4.178585385198,
2.3222249647240005
],
[
1.899384493643,
4.178585385198,
5.999939035276001
],
[
1.975194506357,
0.31641238519799997,
2.322224964724
],
[
1.975194506357,
0.31641238519799997,
5.999939035276001
],
[
0.016559950645999747,
4.11966407391,
2.5327067561144446e-16
],
[
3.858019049354,
0.25749107391,
2.5200231496568936e-16
],
[
1.944294738832,
2.1903078274139998,
2.5317138992497985e-16
],
[
1.9302842611679998,
6.052480827414,
4.888033857038592e-16
]
] |
[
[
3.874579,
0,
2.3724953851967766e-16
],
[
-4.729797802203331e-16,
7.724346,
4.729797802203331e-16
],
[
0,
0,
8.322164
]
] |
[
74,
74,
17,
17,
17,
17,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.737786
| 1.8124
| 0.071298
| 26
| 26
|
[
"W",
"Cl",
"O"
] |
mp-4770
|
mp-4770
|
Na2SO4
|
# generated using pymatgen
data_Na2SO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97520194
_cell_length_b 6.90161091
_cell_length_c 5.79473912
_cell_angle_alpha 77.28329091
_cell_angle_beta 57.58165432
_cell_angle_gamma 45.13505477
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2SO4
_chemical_formula_sum 'Na4 S2 O8'
_cell_volume 184.05495757
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81482600 0.18517400 0.81482600 1
Na Na1 1 0.18517400 0.81482600 0.18517400 1
Na Na2 1 0.06482600 0.43517400 0.06482600 1
Na Na3 1 0.43517400 0.06482600 0.43517400 1
S S4 1 0.50000000 0.50000000 0.50000000 1
S S5 1 0.75000000 0.75000000 0.75000000 1
O O6 1 0.76071400 0.87477200 0.91646800 1
O O7 1 0.44804600 0.91646800 0.87477200 1
O O8 1 0.91646800 0.44804600 0.76071400 1
O O9 1 0.87477200 0.76071400 0.44804600 1
O O10 1 0.48928600 0.37522800 0.33353200 1
O O11 1 0.80195400 0.33353200 0.37522800 1
O O12 1 0.37522800 0.48928600 0.80195400 1
O O13 1 0.33353200 0.80195400 0.48928600 1
|
# generated using pymatgen
data_Na2SO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93420400
_cell_length_b 9.95496000
_cell_length_c 12.46251000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2SO4
_chemical_formula_sum 'Na16 S8 O32'
_cell_volume 736.21983044
_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
Na Na0 1 0.50000000 0.31482600 0.00000000 1.0
Na Na1 1 0.50000000 0.68517400 0.00000000 1.0
Na Na2 1 0.25000000 0.06482600 0.25000000 1.0
Na Na3 1 0.25000000 0.43517400 0.25000000 1.0
Na Na4 1 0.50000000 0.81482600 0.50000000 1.0
Na Na5 1 0.50000000 0.18517400 0.50000000 1.0
Na Na6 1 0.25000000 0.56482600 0.75000000 1.0
Na Na7 1 0.25000000 0.93517400 0.75000000 1.0
Na Na8 1 0.00000000 0.31482600 0.50000000 1.0
Na Na9 1 0.00000000 0.68517400 0.50000000 1.0
Na Na10 1 0.75000000 0.06482600 0.75000000 1.0
Na Na11 1 0.75000000 0.43517400 0.75000000 1.0
Na Na12 1 0.00000000 0.81482600 0.00000000 1.0
Na Na13 1 0.00000000 0.18517400 0.00000000 1.0
Na Na14 1 0.75000000 0.56482600 0.25000000 1.0
Na Na15 1 0.75000000 0.93517400 0.25000000 1.0
S S16 1 0.50000000 0.00000000 0.00000000 1.0
S S17 1 0.25000000 0.75000000 0.25000000 1.0
S S18 1 0.50000000 0.50000000 0.50000000 1.0
S S19 1 0.25000000 0.25000000 0.75000000 1.0
S S20 1 0.00000000 0.00000000 0.50000000 1.0
S S21 1 0.75000000 0.75000000 0.75000000 1.0
S S22 1 0.00000000 0.50000000 0.00000000 1.0
S S23 1 0.75000000 0.25000000 0.25000000 1.0
O O24 1 0.39562000 0.83859100 0.31774300 1.0
O O25 1 0.39562000 0.66140900 0.18225700 1.0
O O26 1 0.10438000 0.83859100 0.18225700 1.0
O O27 1 0.10438000 0.66140900 0.31774300 1.0
O O28 1 0.85438000 0.91140900 0.43225700 1.0
O O29 1 0.35438000 0.08859100 0.06774300 1.0
O O30 1 0.14562000 0.08859100 0.43225700 1.0
O O31 1 0.64562000 0.91140900 0.06774300 1.0
O O32 1 0.39562000 0.33859100 0.81774300 1.0
O O33 1 0.39562000 0.16140900 0.68225700 1.0
O O34 1 0.10438000 0.33859100 0.68225700 1.0
O O35 1 0.10438000 0.16140900 0.81774300 1.0
O O36 1 0.85438000 0.41140900 0.93225700 1.0
O O37 1 0.35438000 0.58859100 0.56774300 1.0
O O38 1 0.14562000 0.58859100 0.93225700 1.0
O O39 1 0.64562000 0.41140900 0.56774300 1.0
O O40 1 0.89562000 0.83859100 0.81774300 1.0
O O41 1 0.89562000 0.66140900 0.68225700 1.0
O O42 1 0.60438000 0.83859100 0.68225700 1.0
O O43 1 0.60438000 0.66140900 0.81774300 1.0
O O44 1 0.35438000 0.91140900 0.93225700 1.0
O O45 1 0.85438000 0.08859100 0.56774300 1.0
O O46 1 0.64562000 0.08859100 0.93225700 1.0
O O47 1 0.14562000 0.91140900 0.56774300 1.0
O O48 1 0.89562000 0.33859100 0.31774300 1.0
O O49 1 0.89562000 0.16140900 0.18225700 1.0
O O50 1 0.60438000 0.33859100 0.18225700 1.0
O O51 1 0.60438000 0.16140900 0.31774300 1.0
O O52 1 0.35438000 0.41140900 0.43225700 1.0
O O53 1 0.85438000 0.58859100 0.06774300 1.0
O O54 1 0.64562000 0.58859100 0.43225700 1.0
O O55 1 0.14562000 0.41140900 0.06774300 1.0
|
[
[
4.029362638538773,
0.8736330943754571,
5.626010995188362
],
[
-1.4901616785069567,
3.844270576633744,
-1.2755999141448804
],
[
-2.5451312688645173,
4.412060847632359,
2.1752055409825584
],
[
0.7013362906274735,
2.6647946588814437,
2.1752055405903863
],
[
1.269600480015908,
2.358951835504601,
5.6260109955217406
],
[
3.461098449150338,
1.1794759177522993,
2.1752055402570085
],
[
4.0399410823202935,
0.39409592944673877,
3.308956984995102
],
[
2.1427389283807163,
0.5908136409131404,
1.7844655337042088
],
[
4.435431788649089,
1.128928297821108,
1.0414540953312899
],
[
3.226281997251253,
2.6040658028282118,
2.56594554699743
],
[
0.6907578468459532,
3.1443318238101603,
4.492259550783645
],
[
2.5879600007855297,
2.9476141123437603,
-0.8848599079254605
],
[
1.5044169319149934,
0.9343619504286875,
5.235270988781319
],
[
0.2952671405171568,
2.409499455435793,
-0.1418484695525416
]
] |
[
[
5.652596418284768,
0,
-1.2755999150077224
],
[
-3.1133954582529517,
4.717903671009202,
-1.2755999139487946
],
[
0,
0,
6.90161091
]
] |
[
11,
11,
11,
11,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.282642
| 4.9945
| 0
| 70
| 70
|
[
"Na",
"S",
"O"
] |
mp-1025010
|
mp-1025010
|
Be5Fe
|
# generated using pymatgen
data_Be5Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12561734
_cell_length_b 4.12561734
_cell_length_c 4.12561734
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be5Fe
_chemical_formula_sum 'Be5 Fe1'
_cell_volume 49.65372498
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.62601900 0.62601900 0.62601900 1
Be Be1 1 0.62601900 0.62601900 0.12194400 1
Be Be2 1 0.62601900 0.12194400 0.62601900 1
Be Be3 1 0.12194400 0.62601900 0.62601900 1
Be Be4 1 0.25000000 0.25000000 0.25000000 1
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Be5Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83450400
_cell_length_b 5.83450400
_cell_length_c 5.83450400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be5Fe
_chemical_formula_sum 'Be20 Fe4'
_cell_volume 198.61489944
_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
Be Be0 1 0.62601900 0.87398100 0.12601900 1.0
Be Be1 1 0.62601900 0.12601900 0.87398100 1.0
Be Be2 1 0.87398100 0.87398100 0.37398100 1.0
Be Be3 1 0.87398100 0.12601900 0.62601900 1.0
Be Be4 1 0.75000000 0.25000000 0.25000000 1.0
Be Be5 1 0.62601900 0.37398100 0.62601900 1.0
Be Be6 1 0.62601900 0.62601900 0.37398100 1.0
Be Be7 1 0.87398100 0.37398100 0.87398100 1.0
Be Be8 1 0.87398100 0.62601900 0.12601900 1.0
Be Be9 1 0.75000000 0.75000000 0.75000000 1.0
Be Be10 1 0.12601900 0.87398100 0.62601900 1.0
Be Be11 1 0.12601900 0.12601900 0.37398100 1.0
Be Be12 1 0.37398100 0.87398100 0.87398100 1.0
Be Be13 1 0.37398100 0.12601900 0.12601900 1.0
Be Be14 1 0.25000000 0.25000000 0.75000000 1.0
Be Be15 1 0.12601900 0.37398100 0.12601900 1.0
Be Be16 1 0.12601900 0.62601900 0.87398100 1.0
Be Be17 1 0.37398100 0.37398100 0.37398100 1.0
Be Be18 1 0.37398100 0.62601900 0.62601900 1.0
Be Be19 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe20 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe21 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe22 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe23 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.58259815425829,
1.2597746146733824,
4.125617339999999
],
[
2.38192866374867,
2.9577776920796808,
4.125617339999999
],
[
1.78159391849386,
1.259774614673382,
3.08580705966975
],
[
1.78159391849386,
1.259774614673382,
5.16542762033025
],
[
3.5728894227335823,
2.526414339244605,
6.18842601
],
[
0,
0,
0
]
] |
[
[
3.572889422733582,
0,
2.0628086699999995
],
[
1.190963140911195,
3.3685524523261394,
2.0628086699999995
],
[
0,
0,
4.12561734
]
] |
[
4,
4,
4,
4,
4,
26
] |
[
1,
1,
1
] | -0.090078
| 0
| 0.049249
| 216
| 216
|
[
"Be",
"Fe"
] |
mp-20717
|
mp-20717
|
CrAs
|
# generated using pymatgen
data_CrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56725900
_cell_length_b 5.68879100
_cell_length_c 6.28667300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAs
_chemical_formula_sum 'Cr4 As4'
_cell_volume 127.57791261
_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
Cr Cr0 1 0.25000000 0.50172400 0.71670100 1
Cr Cr1 1 0.75000000 0.49827600 0.28329900 1
Cr Cr2 1 0.25000000 0.00172400 0.78329900 1
Cr Cr3 1 0.75000000 0.99827600 0.21670100 1
As As4 1 0.25000000 0.71495100 0.07984200 1
As As5 1 0.75000000 0.28504900 0.92015800 1
As As6 1 0.25000000 0.21495100 0.42015800 1
As As7 1 0.75000000 0.78504900 0.57984200 1
|
# generated using pymatgen
data_CrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56725900
_cell_length_b 5.68879100
_cell_length_c 6.28667300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAs
_chemical_formula_sum 'Cr4 As4'
_cell_volume 127.57791261
_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
Cr Cr0 1 0.25000000 0.50172400 0.28329900 1.0
Cr Cr1 1 0.75000000 0.49827600 0.71670100 1.0
Cr Cr2 1 0.25000000 0.00172400 0.21670100 1.0
Cr Cr3 1 0.75000000 0.99827600 0.78329900 1.0
As As4 1 0.25000000 0.71495100 0.92015800 1.0
As As5 1 0.75000000 0.28504900 0.07984200 1.0
As As6 1 0.25000000 0.21495100 0.57984200 1.0
As As7 1 0.75000000 0.78504900 0.42015800 1.0
|
[
[
0.8918147499999998,
2.8542029756839997,
4.5056648257730005
],
[
2.67544425,
2.834588024316,
1.7810081742270005
],
[
0.89181475,
0.009807475684,
4.924344674227
],
[
2.6754442499999995,
5.678983524316,
1.3623283257730006
],
[
0.8918147499999998,
4.0672068142410005,
0.5019405456660003
],
[
2.67544425,
1.621584185759,
5.784732454334001
],
[
0.8918147499999999,
1.222811314241,
2.641395954334
],
[
2.6754442499999995,
4.465979685759,
3.6452770456660004
]
] |
[
[
3.567259,
0,
2.184316158039794e-16
],
[
-3.4833798445841354e-16,
5.688791,
3.4833798445841354e-16
],
[
0,
0,
6.286673
]
] |
[
24,
24,
24,
24,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.191114
| 0
| 0
| 62
| 62
|
[
"As",
"Cr"
] |
mp-3527
|
mp-3527
|
Na3AgO2
|
# generated using pymatgen
data_Na3AgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85838022
_cell_length_b 6.85838022
_cell_length_c 6.85838022
_cell_angle_alpha 132.47487977
_cell_angle_beta 128.12892098
_cell_angle_gamma 72.98033482
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3AgO2
_chemical_formula_sum 'Na6 Ag2 O4'
_cell_volume 182.82919901
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01067300 0.76067300 0.25000000 1
Na Na1 1 0.25000000 0.50000000 0.75000000 1
Na Na2 1 0.51067300 0.76067300 0.75000000 1
Na Na3 1 0.98932700 0.23932700 0.75000000 1
Na Na4 1 0.75000000 0.50000000 0.25000000 1
Na Na5 1 0.48932700 0.23932700 0.25000000 1
Ag Ag6 1 0.00000000 0.00000000 0.00000000 1
Ag Ag7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.86453900 0.13811500 0.27357600 1
O O9 1 0.63546100 0.40903800 0.77357600 1
O O10 1 0.13546100 0.86188500 0.72642400 1
O O11 1 0.36453900 0.59096200 0.22642400 1
|
# generated using pymatgen
data_Na3AgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52713200
_cell_length_b 5.99915800
_cell_length_c 11.02771200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3AgO2
_chemical_formula_sum 'Na12 Ag4 O8'
_cell_volume 365.65839849
_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 0.25000000 0.23932700 1.0
Na Na1 1 0.50000000 0.25000000 0.00000000 1.0
Na Na2 1 0.00000000 0.75000000 0.23932700 1.0
Na Na3 1 0.50000000 0.25000000 0.26067300 1.0
Na Na4 1 0.50000000 0.75000000 0.00000000 1.0
Na Na5 1 0.50000000 0.75000000 0.26067300 1.0
Na Na6 1 0.50000000 0.75000000 0.73932700 1.0
Na Na7 1 0.00000000 0.75000000 0.50000000 1.0
Na Na8 1 0.50000000 0.25000000 0.73932700 1.0
Na Na9 1 0.00000000 0.75000000 0.76067300 1.0
Na Na10 1 0.00000000 0.25000000 0.50000000 1.0
Na Na11 1 0.00000000 0.25000000 0.76067300 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.50000000 1.0
O O16 1 0.27357600 0.00000000 0.13546100 1.0
O O17 1 0.77357600 0.00000000 0.36453900 1.0
O O18 1 0.22642400 0.50000000 0.36453900 1.0
O O19 1 0.72642400 0.50000000 0.13546100 1.0
O O20 1 0.77357600 0.50000000 0.63546100 1.0
O O21 1 0.27357600 0.50000000 0.86453900 1.0
O O22 1 0.72642400 0.00000000 0.86453900 1.0
O O23 1 0.22642400 0.00000000 0.63546100 1.0
|
[
[
0.06779730583726802,
5.213591717866889,
0.15398951739718872
],
[
1.6628933111346516,
3.9523775136028503,
-3.0814139260268583
],
[
0.645388187144774,
2.5786733754649886,
1.4658844394572557
],
[
3.8355801977395427,
0.05624496693691119,
1.8534577726091623
],
[
2.2404841924421577,
1.3174591712009507,
-1.7695190039667903
],
[
3.2579893164320355,
2.6911633093388105,
0.5415628505490947
],
[
0,
0,
0
],
[
4.480968384884315,
2.6349183424019,
3.3193422120664184
],
[
1.9126558298197118,
0.7138573471602079,
0.5916809634720376
],
[
0.2775541084881698,
1.9210609952416922,
3.7362116823658096
],
[
1.9907216737570976,
4.555979337643592,
1.4157663265343123
],
[
3.6258233950886405,
3.3487756895621077,
-1.7287643923594596
]
] |
[
[
5.058559266191822,
0,
-2.227143085873514
],
[
-1.1551817626150127,
5.2698366848038,
-2.623789844120135
],
[
0,
0,
6.85838022
]
] |
[
11,
11,
11,
11,
11,
11,
47,
47,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.269761
| 1.1628
| 0
| 72
| 72
|
[
"Na",
"Ag",
"O"
] |
mp-1103641
|
mp-1103641
|
NdGeIr
|
# generated using pymatgen
data_NdGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47480800
_cell_length_b 7.17251400
_cell_length_c 7.65955300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdGeIr
_chemical_formula_sum 'Nd4 Ge4 Ir4'
_cell_volume 245.83812565
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.25000000 0.98546000 0.80077100 1
Nd Nd1 1 0.25000000 0.48546000 0.69922900 1
Nd Nd2 1 0.75000000 0.01454000 0.19922900 1
Nd Nd3 1 0.75000000 0.51454000 0.30077100 1
Ge Ge4 1 0.25000000 0.81770200 0.41412700 1
Ge Ge5 1 0.25000000 0.31770200 0.08587300 1
Ge Ge6 1 0.75000000 0.18229800 0.58587300 1
Ge Ge7 1 0.75000000 0.68229800 0.91412700 1
Ir Ir8 1 0.25000000 0.19690300 0.41341400 1
Ir Ir9 1 0.25000000 0.69690300 0.08658600 1
Ir Ir10 1 0.75000000 0.80309700 0.58658600 1
Ir Ir11 1 0.75000000 0.30309700 0.91341400 1
|
# generated using pymatgen
data_NdGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47480800
_cell_length_b 7.17251400
_cell_length_c 7.65955300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdGeIr
_chemical_formula_sum 'Nd4 Ge4 Ir4'
_cell_volume 245.83812565
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.25000000 0.98546000 0.19922900 1.0
Nd Nd1 1 0.25000000 0.48546000 0.30077100 1.0
Nd Nd2 1 0.75000000 0.01454000 0.80077100 1.0
Nd Nd3 1 0.75000000 0.51454000 0.69922900 1.0
Ge Ge4 1 0.25000000 0.81770200 0.58587300 1.0
Ge Ge5 1 0.25000000 0.31770200 0.91412700 1.0
Ge Ge6 1 0.75000000 0.18229800 0.41412700 1.0
Ge Ge7 1 0.75000000 0.68229800 0.08587300 1.0
Ir Ir8 1 0.25000000 0.19690300 0.58658600 1.0
Ir Ir9 1 0.25000000 0.69690300 0.91341400 1.0
Ir Ir10 1 0.75000000 0.80309700 0.41341400 1.0
Ir Ir11 1 0.75000000 0.30309700 0.08658600 1.0
|
[
[
1.1187019999999996,
7.068225646439999,
6.133547915363001
],
[
1.1187019999999999,
3.48196864644,
5.3557815846370005
],
[
3.3561060000000005,
0.10428835356,
1.5260050846370001
],
[
3.356106,
3.6905453535599997,
2.3037714153630007
],
[
1.1187019999999996,
5.864979042828,
3.1720277052310006
],
[
1.1187019999999999,
2.278722042828,
0.6577487947690003
],
[
3.3561060000000005,
1.3075349571719999,
4.487525294769
],
[
3.356106,
4.893791957172,
7.001804205231
],
[
1.118702,
1.412289524142,
3.166566443942
],
[
1.1187019999999999,
4.998546524142,
0.6632100560580003
],
[
3.356106,
5.760224475857999,
4.492986556058001
],
[
3.3561060000000005,
2.173967475858,
6.9963429439419995
]
] |
[
[
4.474808,
0,
2.740029646999485e-16
],
[
-4.3918981559697895e-16,
7.172514,
4.3918981559697895e-16
],
[
0,
0,
7.659553
]
] |
[
60,
60,
60,
60,
32,
32,
32,
32,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.825451
| 0
| 0
| 62
| 62
|
[
"Ge",
"Ir",
"Nd"
] |
mp-626778
|
mp-626778
|
NaHO
|
# generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19396500
_cell_length_b 5.93288600
_cell_length_c 6.28123500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHO
_chemical_formula_sum 'Na4 H4 O4'
_cell_volume 119.02582441
_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 0.86215800 0.25000000 0.00000000 1
Na Na1 1 0.13784200 0.75000000 0.50000000 1
Na Na2 1 0.13784200 0.75000000 0.00000000 1
Na Na3 1 0.86215800 0.25000000 0.50000000 1
H H4 1 0.55204400 0.53522500 0.25000000 1
H H5 1 0.44795600 0.46477500 0.75000000 1
H H6 1 0.55204400 0.96477500 0.75000000 1
H H7 1 0.44795600 0.03522500 0.25000000 1
O O8 1 0.29462600 0.44433000 0.25000000 1
O O9 1 0.70537400 0.55567000 0.75000000 1
O O10 1 0.29462600 0.05567000 0.75000000 1
O O11 1 0.70537400 0.94433000 0.25000000 1
|
# generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19396500
_cell_length_b 5.93288600
_cell_length_c 6.28123500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHO
_chemical_formula_sum 'Na4 H4 O4'
_cell_volume 119.02582441
_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 0.86215800 0.25000000 0.00000000 1.0
Na Na1 1 0.13784200 0.75000000 0.50000000 1.0
Na Na2 1 0.13784200 0.75000000 0.00000000 1.0
Na Na3 1 0.86215800 0.25000000 0.50000000 1.0
H H4 1 0.55204400 0.53522500 0.25000000 1.0
H H5 1 0.44795600 0.46477500 0.75000000 1.0
H H6 1 0.55204400 0.96477500 0.75000000 1.0
H H7 1 0.44795600 0.03522500 0.25000000 1.0
O O8 1 0.29462600 0.44433000 0.25000000 1.0
O O9 1 0.70537400 0.55567000 0.75000000 1.0
O O10 1 0.29462600 0.05567000 0.75000000 1.0
O O11 1 0.70537400 0.94433000 0.25000000 1.0
|
[
[
2.75370247647,
1.4832215,
2.5943676930073306e-16
],
[
0.44026252352999967,
4.4496645,
3.1406175000000003
],
[
0.44026252352999967,
4.4496645,
2.994216738715079e-16
],
[
2.75370247647,
1.4832215,
3.1406175000000003
],
[
1.7632092144599998,
3.1754289093499994,
1.5703087500000001
],
[
1.4307557855399997,
2.75745709065,
4.71092625
],
[
1.7632092144599996,
5.72390009065,
4.71092625
],
[
1.43075578554,
0.20898590935,
1.57030875
],
[
0.9410251320899998,
2.63615923638,
1.5703087500000001
],
[
2.25293986791,
3.2967267636199997,
4.71092625
],
[
0.9410251320899999,
0.33028376362,
4.71092625
],
[
2.2529398679099994,
5.60260223638,
1.5703087500000004
]
] |
[
[
3.193965,
0,
1.955739506919338e-16
],
[
-3.6328449248030716e-16,
5.932886,
3.6328449248030716e-16
],
[
0,
0,
6.281235
]
] |
[
11,
11,
11,
11,
1,
1,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.539437
| 3.3138
| 0.012377
| 57
| 57
|
[
"H",
"Na",
"O"
] |
mvc-15176
|
mvc-15176
|
CaLa2BiO6
|
# generated using pymatgen
data_CaLa2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24982626
_cell_length_b 6.24982626
_cell_length_c 6.24982655
_cell_angle_alpha 58.88393644
_cell_angle_beta 58.88393644
_cell_angle_gamma 58.88394336
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLa2BiO6
_chemical_formula_sum 'Ca1 La2 Bi1 O6'
_cell_volume 168.22162115
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
La La1 1 0.78220600 0.78220600 0.78220600 1
La La2 1 0.21779400 0.21779400 0.21779400 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.79384600 0.36531800 0.12195100 1
O O5 1 0.12195100 0.79384600 0.36531800 1
O O6 1 0.36531800 0.12195100 0.79384600 1
O O7 1 0.20615400 0.63468200 0.87804900 1
O O8 1 0.63468200 0.87804900 0.20615400 1
O O9 1 0.87804900 0.20615400 0.63468200 1
|
# generated using pymatgen
data_CaLa2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14410175
_cell_length_b 6.14410175
_cell_length_c 15.43674220
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLa2BiO6
_chemical_formula_sum 'Ca3 La6 Bi3 O18'
_cell_volume 504.66487768
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.33333333 0.66666667 0.16666667 1.0
Ca Ca1 1 1.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.66666667 0.33333333 0.83333333 1.0
La La3 1 0.66666667 0.33333333 0.11553933 1.0
La La4 1 0.00000000 0.00000000 0.21779400 1.0
La La5 1 0.33333333 0.66666667 0.44887267 1.0
La La6 1 0.66666667 0.33333333 0.55112733 1.0
La La7 1 0.00000000 0.00000000 0.78220600 1.0
La La8 1 0.33333333 0.66666667 0.88446067 1.0
Bi Bi9 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi10 1 0.66666667 0.33333333 0.33333333 1.0
Bi Bi11 1 0.33333333 0.66666667 0.66666667 1.0
O O12 1 0.70014100 0.97175400 0.09370500 1.0
O O13 1 0.02824600 0.72838700 0.09370500 1.0
O O14 1 0.27161300 0.29985900 0.09370500 1.0
O O15 1 0.96652567 0.36157933 0.23962833 1.0
O O16 1 0.39505367 0.03347433 0.23962833 1.0
O O17 1 0.63842067 0.60494633 0.23962833 1.0
O O18 1 0.36680767 0.30508733 0.42703833 1.0
O O19 1 0.69491267 0.06172033 0.42703833 1.0
O O20 1 0.93827967 0.63319233 0.42703833 1.0
O O21 1 0.63319233 0.69491267 0.57296167 1.0
O O22 1 0.06172033 0.36680767 0.57296167 1.0
O O23 1 0.30508733 0.93827967 0.57296167 1.0
O O24 1 0.03347433 0.63842067 0.76037167 1.0
O O25 1 0.36157933 0.39505367 0.76037167 1.0
O O26 1 0.60494633 0.96652567 0.76037167 1.0
O O27 1 0.29985900 0.02824600 0.90629500 1.0
O O28 1 0.72838700 0.70014100 0.90629500 1.0
O O29 1 0.97175400 0.27161300 0.90629500 1.0
|
[
[
3.586799856608521,
2.5152440648787104,
6.144996025922772
],
[
5.611232737276651,
3.934877998025033,
8.808177867428697
],
[
1.5623669759403924,
1.0956101317323876,
3.481814184416849
],
[
0,
0,
0
],
[
3.4018449973400617,
3.9934328798554106,
7.993677761287395
],
[
4.46987927438066,
0.6134730579120471,
7.258689282443572
],
[
1.3184819248773294,
1.8377278625867215,
5.9644992613561385
],
[
3.7717547158769813,
1.0370552499020114,
4.2963142905581515
],
[
5.855117788339713,
3.192760267170699,
6.325492790489408
],
[
2.703720438836382,
4.417015071845373,
5.031302769401973
]
] |
[
[
5.3506152237390205,
0,
3.0200827509227723
],
[
1.8229844894780227,
5.030488129757422,
3.0200827509227723
],
[
0,
0,
6.24982655
]
] |
[
20,
57,
57,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.99157
| 0
| 0.077613
| 148
| 148
|
[
"Bi",
"Ca",
"La",
"O"
] |
mp-1188388
|
mp-1188388
|
Er6NiI10
|
# generated using pymatgen
data_Er6NiI10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65149300
_cell_length_b 9.59602508
_cell_length_c 9.60447737
_cell_angle_alpha 107.35835935
_cell_angle_beta 97.00644101
_cell_angle_gamma 104.90870738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er6NiI10
_chemical_formula_sum 'Er6 Ni1 I10'
_cell_volume 635.14480546
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34017400 0.12204000 0.16132200 1
Er Er1 1 0.65982600 0.87796000 0.83867800 1
Er Er2 1 0.97210100 0.27981800 0.08422800 1
Er Er3 1 0.02789900 0.72018200 0.91577200 1
Er Er4 1 0.88988900 0.96185900 0.23624900 1
Er Er5 1 0.11011100 0.03814100 0.76375100 1
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1
I I7 1 0.35699800 0.45561000 0.27485100 1
I I8 1 0.64300200 0.54439000 0.72514900 1
I I9 1 0.77954800 0.26070500 0.34933300 1
I I10 1 0.22045200 0.73929500 0.65066700 1
I I11 1 0.54703000 0.18583800 0.90619100 1
I I12 1 0.45297000 0.81416200 0.09380900 1
I I13 1 0.73745700 0.91064200 0.53408000 1
I I14 1 0.26254300 0.08935800 0.46592000 1
I I15 1 0.91380900 0.62653900 0.18196300 1
I I16 1 0.08619100 0.37346100 0.81803700 1
|
# generated using pymatgen
data_Er6NiI10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65149300
_cell_length_b 9.59602508
_cell_length_c 9.60447737
_cell_angle_alpha 107.35835935
_cell_angle_beta 97.00644101
_cell_angle_gamma 104.90870738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er6NiI10
_chemical_formula_sum 'Er6 Ni1 I10'
_cell_volume 635.14480590
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34017400 0.12204000 0.16132200 1.0
Er Er1 1 0.65982600 0.87796000 0.83867800 1.0
Er Er2 1 0.97210100 0.27981800 0.08422800 1.0
Er Er3 1 0.02789900 0.72018200 0.91577200 1.0
Er Er4 1 0.88988900 0.96185900 0.23624900 1.0
Er Er5 1 0.11011100 0.03814100 0.76375100 1.0
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1.0
I I7 1 0.35699800 0.45561000 0.27485100 1.0
I I8 1 0.64300200 0.54439000 0.72514900 1.0
I I9 1 0.77954800 0.26070500 0.34933300 1.0
I I10 1 0.22045200 0.73929500 0.65066700 1.0
I I11 1 0.54703000 0.18583800 0.90619100 1.0
I I12 1 0.45297000 0.81416200 0.09380900 1.0
I I13 1 0.73745700 0.91064200 0.53408000 1.0
I I14 1 0.26254300 0.08935800 0.46592000 1.0
I I15 1 0.91380900 0.62653900 0.18196300 1.0
I I16 1 0.08619100 0.37346100 0.81803700 1.0
|
[
[
2.2368952472882877,
1.0626991042267695,
0.8825227188853944
],
[
2.518170315957702,
7.6450942768513155,
4.92567123666172
],
[
6.587995837530467,
2.4365973283065077,
-0.8994352743887987
],
[
-1.832930274284477,
6.271196052771577,
6.707629229935913
],
[
4.027136874163715,
8.375669433730387,
-1.3152689906030945
],
[
0.7279286890822748,
0.33212394734769923,
7.123462946150207
],
[
0,
0,
0
],
[
1.4175608804139832,
3.9673577423529864,
1.0022136692837806
],
[
3.3375046828320047,
4.740435638725099,
4.805980286263333
],
[
5.179947328376914,
2.2701652734139626,
1.8811958885261761
],
[
-0.4248817651309255,
6.437628107664123,
3.926998067020937
],
[
3.6266921658012183,
1.6182389063527893,
7.660883678316108
],
[
1.1283733974447703,
7.089554474725296,
-1.8526897227689947
],
[
3.0149340341416955,
7.929682380131709,
1.8341439767834435
],
[
1.7401315291042943,
0.7781110009463756,
3.97404997876367
],
[
5.160864400083998,
5.455772157187282,
-0.8989795792846464
],
[
-0.40579883683800855,
3.252021223890803,
6.707173534831761
]
] |
[
[
7.5943550567529465,
0,
-0.9333361672087586
],
[
-2.8392894935069575,
8.707793381078085,
-2.8629472472441275
],
[
0,
0,
9.60447737
]
] |
[
68,
68,
68,
68,
68,
68,
28,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.410678
| 0.7621
| 0
| 2
| 2
|
[
"Er",
"I",
"Ni"
] |
mp-1095535
|
mp-1095535
|
YGa4Ni
|
# generated using pymatgen
data_YGa4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90346665
_cell_length_b 7.90346665
_cell_length_c 6.55987500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.81833129
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGa4Ni
_chemical_formula_sum 'Y2 Ga8 Ni2'
_cell_volume 206.00473118
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38179300 0.61820700 0.75000000 1
Y Y1 1 0.61820700 0.38179300 0.25000000 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.00000000 0.00000000 0.50000000 1
Ga Ga4 1 0.57177700 0.42822300 0.75000000 1
Ga Ga5 1 0.42822300 0.57177700 0.25000000 1
Ga Ga6 1 0.18631100 0.81368900 0.94855400 1
Ga Ga7 1 0.81368900 0.18631100 0.05144600 1
Ga Ga8 1 0.18631100 0.81368900 0.55144600 1
Ga Ga9 1 0.81368900 0.18631100 0.44855400 1
Ni Ni10 1 0.72477200 0.27522800 0.75000000 1
Ni Ni11 1 0.27522800 0.72477200 0.25000000 1
|
# generated using pymatgen
data_YGa4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11533600
_cell_length_b 15.26182001
_cell_length_c 6.55987500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGa4Ni
_chemical_formula_sum 'Y4 Ga16 Ni4'
_cell_volume 412.00946270
_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 0.61820700 0.75000000 1.0
Y Y1 1 0.50000000 0.88179300 0.25000000 1.0
Y Y2 1 0.50000000 0.11820700 0.75000000 1.0
Y Y3 1 0.00000000 0.38179300 0.25000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.92822300 0.75000000 1.0
Ga Ga7 1 0.00000000 0.57177700 0.25000000 1.0
Ga Ga8 1 0.00000000 0.81368900 0.94855400 1.0
Ga Ga9 1 0.50000000 0.68631100 0.05144600 1.0
Ga Ga10 1 0.00000000 0.81368900 0.55144600 1.0
Ga Ga11 1 0.50000000 0.68631100 0.44855400 1.0
Ga Ga12 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga13 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.00000000 0.42822300 0.75000000 1.0
Ga Ga15 1 0.50000000 0.07177700 0.25000000 1.0
Ga Ga16 1 0.50000000 0.31368900 0.94855400 1.0
Ga Ga17 1 0.00000000 0.18631100 0.05144600 1.0
Ga Ga18 1 0.50000000 0.31368900 0.55144600 1.0
Ga Ga19 1 0.00000000 0.18631100 0.44855400 1.0
Ni Ni20 1 0.50000000 0.77522800 0.75000000 1.0
Ni Ni21 1 0.00000000 0.72477200 0.25000000 1.0
Ni Ni22 1 0.00000000 0.27522800 0.75000000 1.0
Ni Ni23 1 0.50000000 0.22477200 0.25000000 1.0
|
[
[
1.5170223095456565,
4.91990625,
5.625912787748662
],
[
2.456393414539532,
1.63996875,
1.2061258956352974
],
[
0,
0,
0
],
[
5.274541783273762e-16,
3.2799375,
2.0083824803891858e-16
],
[
2.2719077224702566,
4.91990625,
0.5219563830062797
],
[
1.701508001614931,
1.63996875,
6.31008230037768
],
[
0.7402910569700363,
6.222395670749999,
2.7453867341680986
],
[
3.2331246671151512,
0.33747932924999996,
4.0866519492158595
],
[
0.7402910569700358,
3.6174168292499997,
2.745386734168098
],
[
3.2331246671151517,
2.94245817075,
4.0866519492158595
],
[
2.8798204611766702,
4.91990625,
2.77641502148736
],
[
1.0935952629085182,
1.63996875,
4.055623661896601
]
] |
[
[
3.9734157240851875,
0,
-1.0714279666160413
],
[
1.0549083566547524e-15,
6.559875,
4.0167649607783716e-16
],
[
0,
0,
7.90346665
]
] |
[
39,
39,
31,
31,
31,
31,
31,
31,
31,
31,
28,
28
] |
[
1,
1,
1
] | -0.544162
| 0
| 0
| 63
| 63
|
[
"Ga",
"Ni",
"Y"
] |
mp-1216083
|
mp-1216083
|
Y2MgS4
|
# generated using pymatgen
data_Y2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53446726
_cell_length_b 6.53446726
_cell_length_c 12.89596400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.26049528
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgS4
_chemical_formula_sum 'Y4 Mg2 S8'
_cell_volume 305.83984912
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38177400 0.61822600 0.78430100 1
Y Y1 1 0.61822600 0.38177400 0.28430100 1
Y Y2 1 0.13746700 0.86253300 0.58233800 1
Y Y3 1 0.86253300 0.13746700 0.08233800 1
Mg Mg4 1 0.12609500 0.87390500 0.94625400 1
Mg Mg5 1 0.87390500 0.12609500 0.44625400 1
S S6 1 0.78943800 0.21056200 0.63459500 1
S S7 1 0.21056200 0.78943800 0.13459500 1
S S8 1 0.48888700 0.51111300 0.99647300 1
S S9 1 0.51111300 0.48888700 0.49647300 1
S S10 1 0.76206500 0.23793500 0.89555300 1
S S11 1 0.23793500 0.76206500 0.39555300 1
S S12 1 0.03689200 0.96310800 0.76848600 1
S S13 1 0.96310800 0.03689200 0.26848600 1
|
# generated using pymatgen
data_Y2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79256600
_cell_length_b 12.50653800
_cell_length_c 12.89596400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgS4
_chemical_formula_sum 'Y8 Mg4 S16'
_cell_volume 611.67969784
_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 0.50000000 0.11822600 0.21569900 1.0
Y Y1 1 0.00000000 0.38177400 0.71569900 1.0
Y Y2 1 0.50000000 0.36253300 0.41766200 1.0
Y Y3 1 0.00000000 0.13746700 0.91766200 1.0
Y Y4 1 0.00000000 0.61822600 0.21569900 1.0
Y Y5 1 0.50000000 0.88177400 0.71569900 1.0
Y Y6 1 0.00000000 0.86253300 0.41766200 1.0
Y Y7 1 0.50000000 0.63746700 0.91766200 1.0
Mg Mg8 1 0.50000000 0.37390500 0.05374600 1.0
Mg Mg9 1 0.00000000 0.12609500 0.55374600 1.0
Mg Mg10 1 0.00000000 0.87390500 0.05374600 1.0
Mg Mg11 1 0.50000000 0.62609500 0.55374600 1.0
S S12 1 0.00000000 0.21056200 0.36540500 1.0
S S13 1 0.50000000 0.28943800 0.86540500 1.0
S S14 1 0.50000000 0.01111300 0.00352700 1.0
S S15 1 0.00000000 0.48888700 0.50352700 1.0
S S16 1 0.00000000 0.23793500 0.10444700 1.0
S S17 1 0.50000000 0.26206500 0.60444700 1.0
S S18 1 0.50000000 0.46310800 0.23151400 1.0
S S19 1 0.00000000 0.03689200 0.73151400 1.0
S S20 1 0.50000000 0.71056200 0.36540500 1.0
S S21 1 0.00000000 0.78943800 0.86540500 1.0
S S22 1 0.00000000 0.51111300 0.00352700 1.0
S S23 1 0.50000000 0.98888700 0.50352700 1.0
S S24 1 0.50000000 0.73793500 0.10444700 1.0
S S25 1 0.00000000 0.76206500 0.60444700 1.0
S S26 1 0.00000000 0.96310800 0.23151400 1.0
S S27 1 0.50000000 0.53689200 0.73151400 1.0
|
[
[
1.8962829994255508,
1.4785979610537192,
2.7816465388359988
],
[
-8.331385506191174e-17,
4.774671036686706,
9.229628538836
],
[
1.896282999425551,
4.534032739115659,
5.386154116168001
],
[
3.920988417111951e-17,
1.7192362586247663,
11.834136116167999
],
[
1.8962829994255512,
4.676257089200268,
0.6931064811440006
],
[
1.8515385802005942e-16,
1.5770119085401582,
7.141088481143999
],
[
-1.680279076514655e-17,
2.6334016534044395,
4.7122497254199995
],
[
1.8962829994255512,
3.619867344335986,
11.160231725420001
],
[
1.8962829994255508,
0.13898515674377873,
0.04548406502799844
],
[
-2.317654501838238e-16,
6.114283840996647,
6.493466065028001
],
[
-1.7689382392514768e-16,
2.975743117954737,
1.3469447519079998
],
[
1.8962829994255512,
3.277525879785689,
7.794926751908
],
[
1.8962829994255512,
5.7918777980111456,
2.985596209496001
],
[
2.0376416030263315e-16,
0.46139119972927933,
9.433578209496
]
] |
[
[
3.792565998851102,
0,
1.0743465094194041e-15
],
[
-1.896282999425551,
6.253268997740426,
4.001207207046088e-16
],
[
0,
0,
12.895964
]
] |
[
39,
39,
39,
39,
12,
12,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.158398
| 1.411
| 0.018057
| 36
| 36
|
[
"Mg",
"S",
"Y"
] |
mp-985059
|
mp-985059
|
AcLa3
|
# generated using pymatgen
data_AcLa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60025781
_cell_length_b 6.60025781
_cell_length_c 6.60025781
_cell_angle_alpha 131.93474292
_cell_angle_beta 131.93474292
_cell_angle_gamma 70.33211290
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcLa3
_chemical_formula_sum 'Ac1 La3'
_cell_volume 155.94084237
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 0.75000000 0.25000000 0.50000000 1
La La2 1 0.25000000 0.75000000 0.50000000 1
La La3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_AcLa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37600000
_cell_length_b 5.37600000
_cell_length_c 10.79124000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcLa3
_chemical_formula_sum 'Ac2 La6'
_cell_volume 311.88168442
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1.0
Ac Ac1 1 0.50000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.75000000 1.0
La La3 1 0.00000000 0.50000000 0.75000000 1.0
La La4 1 0.50000000 0.50000000 0.00000000 1.0
La La5 1 0.00000000 0.50000000 0.25000000 1.0
La La6 1 0.50000000 0.00000000 0.25000000 1.0
La La7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.4384098509882572,
1.2029837486888473,
1.1107162472737944
],
[
0.495280837800257,
3.6089512460665434,
1.110716247683679
],
[
1.966845344394257,
2.405967497377695,
-2.1894126575212627
]
] |
[
[
4.909974357582257,
0,
-2.1894126579311477
],
[
-0.9762836687937431,
4.811934994755391,
-2.1894126571113777
],
[
0,
0,
6.60025781
]
] |
[
89,
57,
57,
57
] |
[
1,
1,
1
] | 0.026662
| 0
| 0.026662
| 139
| 139
|
[
"Ac",
"La"
] |
mp-1223147
|
mp-1223147
|
La4Cu5As8
|
# generated using pymatgen
data_La4Cu5As8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.62825610
_cell_length_b 10.62825610
_cell_length_c 5.81295500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.26697535
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Cu5As8
_chemical_formula_sum 'La4 Cu5 As8'
_cell_volume 345.36261086
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62280000 0.37720000 0.00000000 1
La La1 1 0.12203600 0.87796400 0.50000000 1
La La2 1 0.87857100 0.12142900 0.50000000 1
La La3 1 0.37812100 0.62187900 0.00000000 1
Cu Cu4 1 0.99415000 0.49511200 0.24445300 1
Cu Cu5 1 0.50488800 0.00585000 0.75554700 1
Cu Cu6 1 0.50488800 0.00585000 0.24445300 1
Cu Cu7 1 0.99415000 0.49511200 0.75554700 1
Cu Cu8 1 0.43698000 0.56302000 0.50000000 1
As As9 1 0.82498300 0.17501700 0.00000000 1
As As10 1 0.31733900 0.68266100 0.50000000 1
As As11 1 0.67745000 0.32255000 0.50000000 1
As As12 1 0.17733400 0.82266600 0.00000000 1
As As13 1 0.76378500 0.76053100 0.76501900 1
As As14 1 0.23946900 0.23621500 0.23498100 1
As As15 1 0.76378500 0.76053100 0.23498100 1
As As16 1 0.23946900 0.23621500 0.76501900 1
|
# generated using pymatgen
data_La4Cu5As8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81146800
_cell_length_b 20.44666600
_cell_length_c 5.81295500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Cu5As8
_chemical_formula_sum 'La8 Cu10 As16'
_cell_volume 690.72522189
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87720000 0.00000000 1.0
La La1 1 0.00000000 0.87796400 0.50000000 1.0
La La2 1 0.50000000 0.62142900 0.50000000 1.0
La La3 1 0.00000000 0.62187900 0.00000000 1.0
La La4 1 0.00000000 0.37720000 0.00000000 1.0
La La5 1 0.50000000 0.37796400 0.50000000 1.0
La La6 1 0.00000000 0.12142900 0.50000000 1.0
La La7 1 0.50000000 0.12187900 0.00000000 1.0
Cu Cu8 1 0.74463100 0.75048100 0.24445300 1.0
Cu Cu9 1 0.25536900 0.75048100 0.75554700 1.0
Cu Cu10 1 0.25536900 0.75048100 0.24445300 1.0
Cu Cu11 1 0.74463100 0.75048100 0.75554700 1.0
Cu Cu12 1 0.00000000 0.56302000 0.50000000 1.0
Cu Cu13 1 0.24463100 0.25048100 0.24445300 1.0
Cu Cu14 1 0.75536900 0.25048100 0.75554700 1.0
Cu Cu15 1 0.75536900 0.25048100 0.24445300 1.0
Cu Cu16 1 0.24463100 0.25048100 0.75554700 1.0
Cu Cu17 1 0.50000000 0.06302000 0.50000000 1.0
As As18 1 0.50000000 0.67501700 0.00000000 1.0
As As19 1 0.00000000 0.68266100 0.50000000 1.0
As As20 1 0.50000000 0.82255000 0.50000000 1.0
As As21 1 0.00000000 0.82266600 0.00000000 1.0
As As22 1 0.76215800 0.99837300 0.76501900 1.0
As As23 1 0.23784200 0.99837300 0.23498100 1.0
As As24 1 0.76215800 0.99837300 0.23498100 1.0
As As25 1 0.23784200 0.99837300 0.76501900 1.0
As As26 1 0.00000000 0.17501700 0.00000000 1.0
As As27 1 0.50000000 0.18266100 0.50000000 1.0
As As28 1 0.00000000 0.32255000 0.50000000 1.0
As As29 1 0.50000000 0.32266600 0.00000000 1.0
As As30 1 0.26215800 0.49837300 0.76501900 1.0
As As31 1 0.73784200 0.49837300 0.23498100 1.0
As As32 1 0.26215800 0.49837300 0.23498100 1.0
As As33 1 0.73784200 0.49837300 0.76501900 1.0
|
[
[
3.4814883896165245,
5.812955,
1.6207712160802166
],
[
0.6821883704483663,
2.9064774999999994,
2.4001642542472164
],
[
4.91126322407479,
2.9064774999999994,
6.651191841740384
],
[
2.113718483253356,
5.812955,
7.43676052951761
],
[
5.557356587246736,
1.4209942886149998,
3.724360089501393
],
[
2.8223534201295886,
4.391960711385,
4.501718285068701
],
[
2.822353420129588,
1.4209942886149998,
4.501718285068701
],
[
5.557356587246737,
4.391960711385,
3.7243600895013933
],
[
2.4427437323292045,
2.9064774999999994,
8.594380148652428
],
[
4.6117031729784985,
5.812955,
5.597240531826919
],
[
1.7739435518184299,
2.9064774999999994,
6.241319973438633
],
[
3.7869850827644735,
2.9064774999999994,
2.695609595694513
],
[
0.9913074214583449,
5.812955,
3.4877472865603227
],
[
4.269602777237086,
4.447021021145,
-1.1789465019295124
],
[
1.338645701947783,
1.3659339788549998,
-0.3458931692221539
],
[
4.269602777237085,
1.3659339788549998,
-1.1789465019295127
],
[
1.3386457019477835,
4.447021021144999,
-0.34589316922215374
]
] |
[
[
5.590058429056717,
0,
-1.5888382820805773
],
[
9.347944597051052e-16,
5.812955,
3.559408367168801e-16
],
[
0,
0,
10.6282561
]
] |
[
57,
57,
57,
57,
29,
29,
29,
29,
29,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.811381
| 0
| 0
| 38
| 38
|
[
"As",
"Cu",
"La"
] |
mp-976072
|
mp-976072
|
NaAc2Pb
|
# generated using pymatgen
data_NaAc2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89399382
_cell_length_b 5.89399382
_cell_length_c 5.89399382
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAc2Pb
_chemical_formula_sum 'Na1 Ac2 Pb1'
_cell_volume 144.78181981
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Ac Ac1 1 0.25000000 0.25000000 0.25000000 1
Ac Ac2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_NaAc2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33536600
_cell_length_b 8.33536600
_cell_length_c 8.33536600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAc2Pb
_chemical_formula_sum 'Na4 Ac8 Pb4'
_cell_volume 579.12727856
_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 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
Ac Ac4 1 0.75000000 0.25000000 0.75000000 1.0
Ac Ac5 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac6 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac7 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac8 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac9 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac10 1 0.25000000 0.75000000 0.75000000 1.0
Ac Ac11 1 0.25000000 0.75000000 0.25000000 1.0
Pb Pb12 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.40289891857899,
2.406212901019573,
5.8939938199999995
],
[
5.104348377868486,
3.6093193515293596,
8.840990729999998
],
[
1.7014494592894949,
1.2031064505097855,
2.9469969099999993
],
[
0,
0,
0
]
] |
[
[
5.104348377868487,
0,
2.9469969099999997
],
[
1.701449459289494,
4.812425802039146,
2.94699691
],
[
0,
0,
5.893993819999999
]
] |
[
11,
89,
89,
82
] |
[
1,
1,
1
] | -0.205065
| 0
| 0
| 225
| 225
|
[
"Ac",
"Na",
"Pb"
] |
mp-10181
|
mp-10181
|
LiSiNi2
|
# generated using pymatgen
data_LiSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91652445
_cell_length_b 3.91652445
_cell_length_c 3.91652445
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSiNi2
_chemical_formula_sum 'Li1 Si1 Ni2'
_cell_volume 42.48029556
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.75000000 0.75000000 0.75000000 1
Ni Ni3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_LiSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53880199
_cell_length_b 5.53880199
_cell_length_c 5.53880199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSiNi2
_chemical_formula_sum 'Li4 Si4 Ni8'
_cell_volume 169.92118174
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Si Si4 1 0.00000000 0.00000000 0.00000000 1.0
Si Si5 1 0.00000000 0.50000000 0.50000000 1.0
Si Si6 1 0.50000000 0.00000000 0.50000000 1.0
Si Si7 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni9 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni10 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni12 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni13 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni14 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.261206445495251,
1.5989144112724216,
3.9165244500000007
],
[
0,
0,
0
],
[
1.1306032227476257,
0.7994572056362116,
1.958262225000002
],
[
3.391809668242876,
2.3983716169086318,
5.874786675
]
] |
[
[
3.391809668242876,
0,
1.9582622250000004
],
[
1.1306032227476253,
3.197828822544842,
1.9582622250000001
],
[
0,
0,
3.9165244499999994
]
] |
[
3,
14,
28,
28
] |
[
1,
1,
1
] | -0.489516
| 0
| 0
| 225
| 225
|
[
"Li",
"Si",
"Ni"
] |
mp-1188587
|
mp-1188587
|
ErWC2
|
# generated using pymatgen
data_ErWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35267100
_cell_length_b 5.69895400
_cell_length_c 10.77416900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErWC2
_chemical_formula_sum 'Er4 W4 C8'
_cell_volume 205.85900668
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.08516400 0.86298100 1
Er Er1 1 0.25000000 0.58516400 0.63701900 1
Er Er2 1 0.75000000 0.91483600 0.13701900 1
Er Er3 1 0.75000000 0.41483600 0.36298100 1
W W4 1 0.25000000 0.40219200 0.11018400 1
W W5 1 0.25000000 0.90219200 0.38981600 1
W W6 1 0.75000000 0.59780800 0.88981600 1
W W7 1 0.75000000 0.09780800 0.61018400 1
C C8 1 0.25000000 0.16021200 0.24728000 1
C C9 1 0.25000000 0.66021200 0.25272000 1
C C10 1 0.75000000 0.83978800 0.75272000 1
C C11 1 0.75000000 0.33978800 0.74728000 1
C C12 1 0.25000000 0.72693900 0.98658100 1
C C13 1 0.25000000 0.22693900 0.51341900 1
C C14 1 0.75000000 0.27306100 0.01341900 1
C C15 1 0.75000000 0.77306100 0.48658100 1
|
# generated using pymatgen
data_ErWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35267100
_cell_length_b 5.69895400
_cell_length_c 10.77416900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErWC2
_chemical_formula_sum 'Er4 W4 C8'
_cell_volume 205.85900668
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.58516400 0.36298100 1.0
Er Er1 1 0.25000000 0.08516400 0.13701900 1.0
Er Er2 1 0.75000000 0.41483600 0.63701900 1.0
Er Er3 1 0.75000000 0.91483600 0.86298100 1.0
W W4 1 0.25000000 0.90219200 0.61018400 1.0
W W5 1 0.25000000 0.40219200 0.88981600 1.0
W W6 1 0.75000000 0.09780800 0.38981600 1.0
W W7 1 0.75000000 0.59780800 0.11018400 1.0
C C8 1 0.25000000 0.66021200 0.74728000 1.0
C C9 1 0.25000000 0.16021200 0.75272000 1.0
C C10 1 0.75000000 0.33978800 0.25272000 1.0
C C11 1 0.75000000 0.83978800 0.24728000 1.0
C C12 1 0.25000000 0.22693900 0.48658100 1.0
C C13 1 0.25000000 0.72693900 0.01341900 1.0
C C14 1 0.75000000 0.77306100 0.51341900 1.0
C C15 1 0.75000000 0.27306100 0.98658100 1.0
|
[
[
0.83816775,
0.485345718456,
9.297903137789001
],
[
0.8381677499999998,
3.334822718456,
6.863350362211
],
[
2.5145032499999993,
5.2136082815439995,
1.4762658622110005
],
[
2.5145032499999997,
2.3641312815439997,
3.9108186377890006
],
[
0.8381677499999999,
2.292073707168,
1.1871410370960003
],
[
0.8381677499999997,
5.141550707167999,
4.199943462904001
],
[
2.5145032499999997,
3.4068802928319997,
9.587027962904001
],
[
2.5145032499999997,
0.557403292832,
6.574225537096
],
[
0.8381677499999999,
0.9130408182479999,
2.6642365103200003
],
[
0.8381677499999998,
3.762517818248,
2.7228479896800004
],
[
2.5145032499999993,
4.785913181752,
8.10993248968
],
[
2.5145032499999997,
1.9364361817519997,
8.05132101032
],
[
0.8381677499999998,
4.142791921805999,
10.629590426189
],
[
0.8381677499999999,
1.2933149218059998,
5.531663073811
],
[
2.5145032499999997,
1.556162078194,
0.14457857381100025
],
[
2.5145032499999993,
4.405639078194,
5.242505926189001
]
] |
[
[
3.352671,
0,
2.052918904372078e-16
],
[
-3.4896028872940023e-16,
5.698954,
3.4896028872940023e-16
],
[
0,
0,
10.774169
]
] |
[
68,
68,
68,
68,
74,
74,
74,
74,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.30886
| 0
| 0
| 62
| 62
|
[
"C",
"Er",
"W"
] |
mp-1106061
|
mp-1106061
|
Ca3Pd
|
# generated using pymatgen
data_Ca3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59950100
_cell_length_b 7.66227600
_cell_length_c 9.81325400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Pd
_chemical_formula_sum 'Ca12 Pd4'
_cell_volume 496.22875926
_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 0.33751000 0.67221300 0.06548400 1
Ca Ca1 1 0.16249000 0.17221300 0.43451600 1
Ca Ca2 1 0.66249000 0.32778700 0.56548400 1
Ca Ca3 1 0.83751000 0.82778700 0.93451600 1
Ca Ca4 1 0.66249000 0.32778700 0.93451600 1
Ca Ca5 1 0.83751000 0.82778700 0.56548400 1
Ca Ca6 1 0.33751000 0.67221300 0.43451600 1
Ca Ca7 1 0.16249000 0.17221300 0.06548400 1
Ca Ca8 1 0.86181400 0.53898900 0.25000000 1
Ca Ca9 1 0.63818600 0.03898900 0.25000000 1
Ca Ca10 1 0.13818600 0.46101100 0.75000000 1
Ca Ca11 1 0.36181400 0.96101100 0.75000000 1
Pd Pd12 1 0.05114900 0.87954900 0.25000000 1
Pd Pd13 1 0.44885100 0.37954900 0.25000000 1
Pd Pd14 1 0.94885100 0.12045100 0.75000000 1
Pd Pd15 1 0.55114900 0.62045100 0.75000000 1
|
# generated using pymatgen
data_Ca3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59950100
_cell_length_b 7.66227600
_cell_length_c 9.81325400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Pd
_chemical_formula_sum 'Ca12 Pd4'
_cell_volume 496.22875926
_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 0.33751000 0.67221300 0.06548400 1.0
Ca Ca1 1 0.16249000 0.17221300 0.43451600 1.0
Ca Ca2 1 0.66249000 0.32778700 0.56548400 1.0
Ca Ca3 1 0.83751000 0.82778700 0.93451600 1.0
Ca Ca4 1 0.66249000 0.32778700 0.93451600 1.0
Ca Ca5 1 0.83751000 0.82778700 0.56548400 1.0
Ca Ca6 1 0.33751000 0.67221300 0.43451600 1.0
Ca Ca7 1 0.16249000 0.17221300 0.06548400 1.0
Ca Ca8 1 0.86181400 0.53898900 0.25000000 1.0
Ca Ca9 1 0.63818600 0.03898900 0.25000000 1.0
Ca Ca10 1 0.13818600 0.46101100 0.75000000 1.0
Ca Ca11 1 0.36181400 0.96101100 0.75000000 1.0
Pd Pd12 1 0.05114900 0.87954900 0.25000000 1.0
Pd Pd13 1 0.44885100 0.37954900 0.25000000 1.0
Pd Pd14 1 0.94885100 0.12045100 0.75000000 1.0
Pd Pd15 1 0.55114900 0.62045100 0.75000000 1.0
|
[
[
2.2273975825099996,
5.1506815367879994,
0.6426111249360005
],
[
1.07235291749,
1.3195435367880002,
4.2640158750640005
],
[
4.37210341749,
2.511594463212,
5.549238124936001
],
[
5.52714808251,
6.342732463212001,
9.170642875064
],
[
4.37210341749,
2.511594463212,
9.170642875064
],
[
5.52714808251,
6.342732463212001,
5.549238124936001
],
[
2.2273975825099996,
5.1506815367879994,
4.2640158750640005
],
[
1.07235291749,
1.3195435367880002,
0.6426111249360001
],
[
5.687542354814,
4.129882478964,
2.4533135000000006
],
[
4.211709145186,
0.298744478964,
2.4533135000000006
],
[
0.9119586451859998,
3.532393521036,
7.3599405
],
[
2.3877918548139996,
7.363531521036,
7.359940500000001
],
[
0.3375578766489996,
6.739347193524001,
2.4533135000000006
],
[
2.962192623351,
2.908209193524,
2.4533135000000006
],
[
6.261943123351,
0.9229288064760001,
7.3599405
],
[
3.6373083766489995,
4.754066806476,
7.359940500000001
]
] |
[
[
6.599501,
0,
4.0410288878098786e-16
],
[
-4.691790888791793e-16,
7.662276,
4.691790888791793e-16
],
[
0,
0,
9.813254
]
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.443201
| 0
| 0
| 62
| 62
|
[
"Ca",
"Pd"
] |
mp-1113729
|
mp-1113729
|
Rb2AgMoF6
|
# generated using pymatgen
data_Rb2AgMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38957200
_cell_length_b 6.38957059
_cell_length_c 6.38957153
_cell_angle_alpha 59.99984796
_cell_angle_beta 59.99984010
_cell_angle_gamma 59.99984848
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgMoF6
_chemical_formula_sum 'Rb2 Ag1 Mo1 F6'
_cell_volume 184.45849375
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.23006500 0.76993500 0.23006500 1
F F5 1 0.76993500 0.76993500 0.23006500 1
F F6 1 0.76993500 0.23006500 0.76993500 1
F F7 1 0.76993500 0.23006500 0.23006500 1
F F8 1 0.23006500 0.76993500 0.76993500 1
F F9 1 0.23006500 0.23006500 0.76993500 1
|
# generated using pymatgen
data_Rb2AgMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.03620794
_cell_length_b 9.03620794
_cell_length_c 9.03620794
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgMoF6
_chemical_formula_sum 'Rb8 Ag4 Mo4 F24'
_cell_volume 737.83397523
_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 0.75000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag8 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag9 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag10 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag11 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.50000000 0.76993500 0.50000000 1.0
F F17 1 0.26993500 0.00000000 0.50000000 1.0
F F18 1 0.00000000 0.73006500 0.50000000 1.0
F F19 1 0.00000000 0.00000000 0.23006500 1.0
F F20 1 0.00000000 0.00000000 0.76993500 1.0
F F21 1 0.73006500 0.00000000 0.50000000 1.0
F F22 1 0.50000000 0.26993500 0.00000000 1.0
F F23 1 0.26993500 0.50000000 0.00000000 1.0
F F24 1 0.00000000 0.23006500 0.00000000 1.0
F F25 1 0.00000000 0.50000000 0.73006500 1.0
F F26 1 0.00000000 0.50000000 0.26993500 1.0
F F27 1 0.73006500 0.50000000 0.00000000 1.0
F F28 1 0.00000000 0.76993500 0.00000000 1.0
F F29 1 0.76993500 0.00000000 0.00000000 1.0
F F30 1 0.50000000 0.73006500 0.00000000 1.0
F F31 1 0.50000000 0.00000000 0.73006500 1.0
F F32 1 0.50000000 0.00000000 0.26993500 1.0
F F33 1 0.23006500 0.00000000 0.00000000 1.0
F F34 1 0.00000000 0.26993500 0.50000000 1.0
F F35 1 0.76993500 0.50000000 0.50000000 1.0
F F36 1 0.50000000 0.23006500 0.50000000 1.0
F F37 1 0.50000000 0.50000000 0.23006500 1.0
F F38 1 0.50000000 0.50000000 0.76993500 1.0
F F39 1 0.23006500 0.50000000 0.50000000 1.0
|
[
[
5.5335263624755555,
3.912789750033344,
9.58433397524613
],
[
1.8445087874918515,
1.304263250011114,
3.1947779917487096
],
[
3.6890175749837035,
2.608526500022229,
6.38955598349742
],
[
0,
0,
0
],
[
2.6932177988239188,
4.016791701589231,
8.114321356119454
],
[
5.6806074931901565,
4.016791701589231,
6.3895556174938495
],
[
4.684817351143489,
1.2002612984552288,
4.664790610875387
],
[
2.6932177988239188,
4.016791701589231,
4.664791401305132
],
[
4.684817351143489,
1.2002612984552277,
8.11432056568971
],
[
1.6974276567772513,
1.200261298455228,
6.389556349500991
]
] |
[
[
5.5335352850987025,
0,
3.1947769207192804
],
[
1.8444998648687045,
5.217053000044459,
3.19477838483054
],
[
0,
0,
6.389556661445019
]
] |
[
37,
37,
47,
42,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.59307
| 2.6738
| 0
| 225
| 225
|
[
"Ag",
"F",
"Mo",
"Rb"
] |
mp-1186622
|
mp-1186622
|
PmP3
|
# generated using pymatgen
data_PmP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56214951
_cell_length_b 5.56214951
_cell_length_c 5.56214951
_cell_angle_alpha 138.17607348
_cell_angle_beta 138.17607348
_cell_angle_gamma 60.63344068
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmP3
_chemical_formula_sum 'Pm1 P3'
_cell_volume 75.70023357
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.75000000 0.25000000 0.50000000 1
P P2 1 0.25000000 0.75000000 0.50000000 1
P P3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_PmP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97063000
_cell_length_b 3.97063000
_cell_length_c 9.60303200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmP3
_chemical_formula_sum 'Pm2 P6'
_cell_volume 151.40046698
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.50000000 0.00000000 0.75000000 1.0
P P3 1 0.00000000 0.50000000 0.75000000 1.0
P P4 1 0.50000000 0.50000000 0.00000000 1.0
P P5 1 0.00000000 0.50000000 0.25000000 1.0
P P6 1 0.50000000 0.00000000 0.25000000 1.0
P P7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.6464298803119672,
0.9173347488116519,
1.3638256721653303
],
[
0.5211206961160356,
2.7520042464349554,
1.3638256719999187
],
[
1.583775288214001,
1.8346694976233038,
-1.4172490829173754
]
] |
[
[
3.7090844724099323,
0,
-1.4172490827519635
],
[
-0.5415338959819299,
3.6693389952466067,
-1.417249083082787
],
[
0,
0,
5.56214951
]
] |
[
61,
15,
15,
15
] |
[
1,
1,
1
] | -0.300229
| 0
| 0
| 139
| 139
|
[
"P",
"Pm"
] |
mp-1215209
|
mp-1215209
|
ZrTaB4
|
# generated using pymatgen
data_ZrTaB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14032232
_cell_length_b 3.14032232
_cell_length_c 6.85749300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000679
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTaB4
_chemical_formula_sum 'Zr1 Ta1 B4'
_cell_volume 58.56584685
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.50000000 1
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.66666700 0.33333300 0.75936000 1
B B3 1 0.66666700 0.33333300 0.24064000 1
B B4 1 0.33333300 0.66666700 0.75936000 1
B B5 1 0.33333300 0.66666700 0.24064000 1
|
# generated using pymatgen
data_ZrTaB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14032232
_cell_length_b 3.14032232
_cell_length_c 6.85749300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTaB4
_chemical_formula_sum 'Zr1 Ta1 B4'
_cell_volume 58.56585078
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.66666667 0.33333333 0.75936000 1.0
B B3 1 0.66666667 0.33333333 0.24064000 1.0
B B4 1 0.33333333 0.66666667 0.75936000 1.0
B B5 1 0.33333333 0.66666667 0.24064000 1.0
|
[
[
0,
0,
3.4287465
],
[
0,
0,
0
],
[
-6.820410533069336e-16,
1.8130659988196642,
1.65018711552
],
[
-6.820410533069336e-16,
1.8130659988196642,
5.20730588448
],
[
1.5701609988530794,
0.9065329994098319,
1.6501871155200003
],
[
1.5701609988530794,
0.9065329994098319,
5.207305884480001
]
] |
[
[
3.1403219977061587,
0,
8.895808214571925e-16
],
[
-1.5701609988530807,
2.7195989982294964,
1.9228928387394952e-16
],
[
0,
0,
6.857493
]
] |
[
40,
73,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.836374
| 0
| 0
| 191
| 191
|
[
"B",
"Ta",
"Zr"
] |
mp-1218868
|
mp-1218868
|
Sr2GdCu2RuO8
|
# generated using pymatgen
data_Sr2GdCu2RuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89371218
_cell_length_b 3.89371218
_cell_length_c 11.57097900
_cell_angle_alpha 90.11089192
_cell_angle_beta 89.88910808
_cell_angle_gamma 90.12686613
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GdCu2RuO8
_chemical_formula_sum 'Sr2 Gd1 Cu2 Ru1 O8'
_cell_volume 175.42646337
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49969200 0.50066300 0.68928600 1
Sr Sr1 1 0.50066300 0.49969200 0.31071400 1
Gd Gd2 1 0.50018800 0.50018800 0.00000000 1
Cu Cu3 1 0.99974300 0.00030700 0.85686500 1
Cu Cu4 1 0.00030700 0.99974300 0.14313500 1
Ru Ru5 1 0.98191900 0.98191900 0.50000000 1
O O6 1 0.49965100 0.99949800 0.87238500 1
O O7 1 0.00008200 0.50059800 0.87257700 1
O O8 1 0.50059800 0.00008200 0.12742300 1
O O9 1 0.99949800 0.49965100 0.12761500 1
O O10 1 0.99809800 0.00510100 0.66876800 1
O O11 1 0.00510100 0.99809800 0.33123200 1
O O12 1 0.48243400 0.95702500 0.50132900 1
O O13 1 0.95702500 0.48243400 0.49867100 1
|
# generated using pymatgen
data_Sr2GdCu2RuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50044082
_cell_length_b 5.51263358
_cell_length_c 11.57097900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GdCu2RuO8
_chemical_formula_sum 'Sr4 Gd2 Cu4 Ru2 O16'
_cell_volume 350.85423881
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50017750 0.00000000 0.68928600 1.0
Sr Sr1 1 0.50017750 0.00000000 0.31071400 1.0
Sr Sr2 1 0.00017750 0.50000000 0.68928600 1.0
Sr Sr3 1 0.00017750 0.50000000 0.31071400 1.0
Gd Gd4 1 0.50018800 0.00000000 0.00000000 1.0
Gd Gd5 1 0.00018800 0.50000000 0.00000000 1.0
Cu Cu6 1 0.50002500 0.50000000 0.85686500 1.0
Cu Cu7 1 0.50002500 0.50000000 0.14313500 1.0
Cu Cu8 1 0.00002500 0.00000000 0.85686500 1.0
Cu Cu9 1 0.00002500 0.00000000 0.14313500 1.0
Ru Ru10 1 0.98191900 0.00000000 0.50000000 1.0
Ru Ru11 1 0.48191900 0.50000000 0.50000000 1.0
O O12 1 0.74957450 0.75007650 0.87238500 1.0
O O13 1 0.24957450 0.74992350 0.87238500 1.0
O O14 1 0.24957450 0.25007650 0.12761500 1.0
O O15 1 0.74957450 0.24992350 0.12761500 1.0
O O16 1 0.50159950 0.50000000 0.66876800 1.0
O O17 1 0.50159950 0.50000000 0.33123200 1.0
O O18 1 0.71972950 0.76270450 0.50000000 1.0
O O19 1 0.71972950 0.23729550 0.50000000 1.0
O O20 1 0.24957450 0.25007650 0.87238500 1.0
O O21 1 0.74957450 0.24992350 0.87238500 1.0
O O22 1 0.74957450 0.75007650 0.12761500 1.0
O O23 1 0.24957450 0.74992350 0.12761500 1.0
O O24 1 0.00159950 0.00000000 0.66876800 1.0
O O25 1 0.00159950 0.00000000 0.33123200 1.0
O O26 1 0.21972950 0.26270450 0.50000000 1.0
O O27 1 0.21972950 0.73729550 0.50000000 1.0
|
[
[
1.9485717686257154,
1.9456484290403957,
7.983242512763648
],
[
1.9523609134726985,
1.9494292072489687,
3.6028084856861433
],
[
1.9504255475214383,
1.9475797019461134,
11.578514999224895
],
[
3.901114312446223,
3.892694694720212,
9.92983466898123
],
[
0.0010033245064316994,
0.0011953644799504524,
1.656216329468563
],
[
0.07885345936335153,
3.823293468366346,
5.793025499224896
],
[
0.006255138281456305,
1.9454887875300437,
10.098117667535329
],
[
1.9445247139025454,
0.0003192830207033779,
10.100334253919849
],
[
3.8976942527621348,
1.9491761170496302,
1.4857167445299442
],
[
1.9568140304854003,
3.8917407393534766,
1.4879333309144627
],
[
3.882433732694022,
3.8862895658292724,
7.75331970771922
],
[
0.007449731025833077,
0.01986174010497478,
3.832731290730572
],
[
0.17148427916256,
1.8784510342684575,
5.804826812907754
],
[
2.0234863822260216,
3.72636381571525,
5.7812241855420385
]
] |
[
[
3.893704887301558,
0,
0.007535999224896108
],
[
0.008607004545234399,
3.8936953744314406,
0.007535999224896107
],
[
0,
0,
11.570979
]
] |
[
38,
38,
64,
29,
29,
44,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.240648
| 0
| 0.049351
| 38
| 38
|
[
"Cu",
"Gd",
"O",
"Ru",
"Sr"
] |
mp-1287553
|
mp-1287553
|
SrLaCoO4
|
# generated using pymatgen
data_SrLaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44911835
_cell_length_b 5.43894944
_cell_length_c 7.01524399
_cell_angle_alpha 89.99733647
_cell_angle_beta 112.84969693
_cell_angle_gamma 90.01551616
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaCoO4
_chemical_formula_sum 'Sr2 La2 Co2 O8'
_cell_volume 191.59842795
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14439100 0.50005500 0.28874100 1
Sr Sr1 1 0.35554700 0.99999600 0.71114300 1
La La2 1 0.64209200 0.00118100 0.28154600 1
La La3 1 0.85861600 0.50082400 0.71859200 1
Co Co4 1 0.00670000 0.00016100 0.01318400 1
Co Co5 1 0.49314900 0.50020700 0.98647300 1
O O6 1 0.82070900 0.99774200 0.64134400 1
O O7 1 0.67969700 0.49728300 0.35904000 1
O O8 1 0.33673000 0.50080600 0.67130500 1
O O9 1 0.16205600 0.00079300 0.32863100 1
O O10 1 0.23627600 0.24319900 0.99319400 1
O O11 1 0.75721300 0.75718200 0.99410200 1
O O12 1 0.26411600 0.74316300 0.00722900 1
O O13 1 0.74270800 0.25740800 0.00547600 1
|
# generated using pymatgen
data_SrLaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44911835
_cell_length_b 12.92946909
_cell_length_c 5.43894944
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaCoO4
_chemical_formula_sum 'Sr4 La4 Co4 O16'
_cell_volume 383.19687106
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.10562300 0.25000000 1.0
Sr Sr1 1 0.00000000 0.89437700 0.75000000 1.0
Sr Sr2 1 0.50000000 0.60562300 0.25000000 1.0
Sr Sr3 1 0.50000000 0.39437700 0.75000000 1.0
La La4 1 0.50000000 0.10922050 0.75000000 1.0
La La5 1 0.50000000 0.89077950 0.25000000 1.0
La La6 1 0.00000000 0.60922050 0.75000000 1.0
La La7 1 0.00000000 0.39077950 0.25000000 1.0
Co Co8 1 0.00000000 0.24340150 0.75000000 1.0
Co Co9 1 0.00000000 0.75659850 0.25000000 1.0
Co Co10 1 0.50000000 0.74340150 0.75000000 1.0
Co Co11 1 0.50000000 0.25659850 0.25000000 1.0
O O12 1 0.50000000 0.92932150 0.75000000 1.0
O O13 1 0.50000000 0.07067850 0.25000000 1.0
O O14 1 0.00000000 0.91434100 0.25000000 1.0
O O15 1 0.00000000 0.08565900 0.75000000 1.0
O O16 1 0.26034150 0.75339650 0.50682650 1.0
O O17 1 0.73965850 0.75339650 0.99317350 1.0
O O18 1 0.73965850 0.24660350 0.00682650 1.0
O O19 1 0.26034150 0.24660350 0.49317350 1.0
O O20 1 0.00000000 0.42932150 0.75000000 1.0
O O21 1 0.00000000 0.57067850 0.25000000 1.0
O O22 1 0.50000000 0.41434100 0.25000000 1.0
O O23 1 0.50000000 0.58565900 0.75000000 1.0
O O24 1 0.76034150 0.25339650 0.50682650 1.0
O O25 1 0.23965850 0.25339650 0.99317350 1.0
O O26 1 0.23965850 0.74660350 0.00682650 1.0
O O27 1 0.76034150 0.74660350 0.49317350 1.0
|
[
[
2.7201414471359495,
4.296446525146916,
3.837155568175462
],
[
0.000749195286505451,
3.235724100497601,
6.3529934076777925
],
[
5.432932972391932,
1.810397485952924,
2.7392118362742726
],
[
2.7151510561831866,
0.7030977949362142,
5.338153019300219
],
[
5.439195232892825,
4.988708427368506,
2.1962084707362846
],
[
2.7189207853478705,
2.544155133027918,
7.993530973639527
],
[
0.01248362497363574,
0.9006394331595584,
4.879037633000589
],
[
2.734614284584402,
1.6101041937872194,
3.1980082036447275
],
[
2.715842059479383,
3.3412761397719697,
6.118443504438135
],
[
5.435577097165452,
4.184848881225463,
4.070411783093407
],
[
4.116476724521194,
1.2205794591547503,
7.483002473937902
],
[
1.321536250021696,
3.831783561329267,
8.589580731197676
],
[
1.397213427066362,
1.289898040677164,
0.5946581160772827
],
[
4.039752517286322,
3.701838210281202,
1.5994658040188658
]
] |
[
[
5.438949366985409,
0,
0.0008912044354653674
],
[
0.001128856259486427,
5.021266318175557,
2.1165476795824745
],
[
0,
0,
7.015581413582513
]
] |
[
38,
38,
57,
57,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.765755
| 1.3515
| 0.00211
| 20
| 20
|
[
"Co",
"La",
"O",
"Sr"
] |
mp-1095110
|
mp-1095110
|
Ba2SmMoO6
|
# generated using pymatgen
data_Ba2SmMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07343447
_cell_length_b 6.07343447
_cell_length_c 6.07343447
_cell_angle_alpha 119.41945815
_cell_angle_beta 119.41945815
_cell_angle_gamma 91.00850395
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SmMoO6
_chemical_formula_sum 'Ba2 Sm1 Mo1 O6'
_cell_volume 159.77524517
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ba Ba1 1 0.25000000 0.75000000 0.50000000 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
Mo Mo3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.72876200 0.72876200 0.00000000 1
O O5 1 0.27123800 0.27123800 0.00000000 1
O O6 1 0.24731800 0.71752800 0.96484700 1
O O7 1 0.75268200 0.28247200 0.03515300 1
O O8 1 0.28247200 0.24731800 0.52979000 1
O O9 1 0.71752800 0.75268200 0.47021000 1
|
# generated using pymatgen
data_Ba2SmMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12665000
_cell_length_b 6.12665000
_cell_length_c 8.51321000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SmMoO6
_chemical_formula_sum 'Ba4 Sm2 Mo2 O12'
_cell_volume 319.55049068
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.25000000 1.0
Ba Ba1 1 0.50000000 0.00000000 0.25000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.75000000 1.0
Ba Ba3 1 0.00000000 0.50000000 0.75000000 1.0
Sm Sm4 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm5 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo6 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.00000000 0.00000000 0.72876200 1.0
O O9 1 0.00000000 0.00000000 0.27123800 1.0
O O10 1 0.71752850 0.24731850 0.00000000 1.0
O O11 1 0.78247150 0.25268150 0.50000000 1.0
O O12 1 0.24731850 0.28247150 0.00000000 1.0
O O13 1 0.25268150 0.21752850 0.50000000 1.0
O O14 1 0.50000000 0.50000000 0.22876200 1.0
O O15 1 0.50000000 0.50000000 0.77123800 1.0
O O16 1 0.21752850 0.74731850 0.50000000 1.0
O O17 1 0.28247150 0.75268150 0.00000000 1.0
O O18 1 0.74731850 0.78247150 0.50000000 1.0
O O19 1 0.75268150 0.71752850 0.00000000 1.0
|
[
[
0.031220707312520968,
3.7295844410943433,
-0.053448669775186364
],
[
1.7738226199245655,
1.2431948136981144,
3.0367172348371363
],
[
0,
0,
0
],
[
-1.7426019126120447,
2.486389627396229,
2.9832685653876765
],
[
-2.5398841100779572,
3.623972555281062,
4.348185532498108
],
[
-0.9453197151461312,
1.3488066995113968,
1.6183515982772452
],
[
-2.4372786422230255,
3.742916462276442,
1.5302386720999015
],
[
4.242321969460112,
1.229862792516016,
1.4530298929620484
],
[
-0.013204216746621079,
3.5681083531327227,
3.0919002574452583
],
[
1.8182475439837078,
1.404670901659735,
-0.10863169238330819
]
] |
[
[
5.290247152461176,
0,
-2.9832685657134044
],
[
-3.4852038252240893,
4.972779254792458,
-0.10689733922464567
],
[
0,
0,
6.07343447
]
] |
[
56,
56,
62,
42,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.017979
| 0.9311
| 0
| 87
| 87
|
[
"Ba",
"Mo",
"O",
"Sm"
] |
mp-1094635
|
mp-1094635
|
Mg2Ga
|
# generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79283302
_cell_length_b 5.79283302
_cell_length_c 7.69745375
_cell_angle_alpha 70.93720424
_cell_angle_beta 70.93720424
_cell_angle_gamma 30.27218658
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg4 Ga2'
_cell_volume 122.53310399
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82624300 0.82624300 0.12449100 1
Mg Mg1 1 0.13594500 0.13594500 0.47465000 1
Mg Mg2 1 0.86405500 0.86405500 0.52535000 1
Mg Mg3 1 0.17375700 0.17375700 0.87550900 1
Ga Ga4 1 0.53938200 0.53938200 0.20881800 1
Ga Ga5 1 0.46061800 0.46061800 0.79118200 1
|
# generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.18374000
_cell_length_b 3.02516400
_cell_length_c 7.69745375
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.77588481
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg8 Ga4'
_cell_volume 245.06620782
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.82624300 0.00000000 0.87550900 1.0
Mg Mg1 1 0.63594500 0.50000000 0.52535000 1.0
Mg Mg2 1 0.86405500 0.00000000 0.47465000 1.0
Mg Mg3 1 0.67375700 0.50000000 0.12449100 1.0
Mg Mg4 1 0.32624300 0.50000000 0.87550900 1.0
Mg Mg5 1 0.13594500 0.00000000 0.52535000 1.0
Mg Mg6 1 0.36405500 0.50000000 0.47465000 1.0
Mg Mg7 1 0.17375700 0.00000000 0.12449100 1.0
Ga Ga8 1 0.53938200 0.00000000 0.79118200 1.0
Ga Ga9 1 0.96061800 0.50000000 0.20881800 1.0
Ga Ga10 1 0.03938200 0.50000000 0.79118200 1.0
Ga Ga11 1 0.46061800 0.00000000 0.20881800 1.0
|
[
[
3.5630246520484513e-16,
1.8286463714270824,
0.30077979730987936
],
[
1.512581999735729,
3.8313728641141727,
2.276038640139921
],
[
3.288487059936167e-16,
1.430706854766452,
3.5294512825570905
],
[
1.5125819997357288,
3.433433347453544,
5.504710125387132
],
[
1.506349501248496e-17,
4.847617271902712,
-0.1355782912417963
],
[
1.5125819997357288,
0.41446244697791274,
5.941068213938808
]
] |
[
[
3.0251639994714576,
0,
1.852378704424263e-16
],
[
-1.5125819997357288,
5.262079718880626,
-1.8919638273029895
],
[
0,
0,
7.69745375
]
] |
[
12,
12,
12,
12,
31,
31
] |
[
1,
1,
1
] | -0.07455
| 0
| 0.062237
| 12
| 12
|
[
"Ga",
"Mg"
] |
mp-753853
|
mp-753853
|
U4BiO10
|
# generated using pymatgen
data_U4BiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66679079
_cell_length_b 6.66679079
_cell_length_c 6.66679079
_cell_angle_alpha 99.59008372
_cell_angle_beta 99.59008372
_cell_angle_gamma 131.82085784
_symmetry_Int_Tables_number 1
_chemical_formula_structural U4BiO10
_chemical_formula_sum 'U4 Bi1 O10'
_cell_volume 201.59046275
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60061400 0.19910800 0.79972200 1
U U1 1 0.39938600 0.80089200 0.20027800 1
U U2 1 0.80089200 0.60061400 0.40150700 1
U U3 1 0.19910800 0.39938600 0.59849300 1
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.95069200 0.64165800 0.10604500 1
O O6 1 0.46438600 0.15535300 0.10604500 1
O O7 1 0.53561400 0.84464700 0.89395500 1
O O8 1 0.75000000 0.25000000 0.50000000 1
O O9 1 0.25000000 0.75000000 0.50000000 1
O O10 1 0.15535300 0.04930800 0.69096600 1
O O11 1 0.64165800 0.53561400 0.69096600 1
O O12 1 0.04930800 0.35834200 0.89395500 1
O O13 1 0.35834200 0.46438600 0.30903400 1
O O14 1 0.84464700 0.95069200 0.30903400 1
|
# generated using pymatgen
data_U4BiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60714400
_cell_length_b 8.60714400
_cell_length_c 5.44229200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U4BiO10
_chemical_formula_sum 'U8 Bi2 O20'
_cell_volume 403.18092505
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69910800 0.10061400 0.50000000 1.0
U U1 1 0.30089200 0.89938600 0.50000000 1.0
U U2 1 0.60061400 0.80089200 0.00000000 1.0
U U3 1 0.39938600 0.19910800 0.00000000 1.0
U U4 1 0.19910800 0.60061400 0.00000000 1.0
U U5 1 0.80089200 0.39938600 0.00000000 1.0
U U6 1 0.10061400 0.30089200 0.50000000 1.0
U U7 1 0.89938600 0.69910800 0.50000000 1.0
Bi Bi8 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi9 1 0.50000000 0.50000000 0.50000000 1.0
O O10 1 0.39850550 0.70753950 0.75684750 1.0
O O11 1 0.39850550 0.70753950 0.24315250 1.0
O O12 1 0.60149450 0.29246050 0.75684750 1.0
O O13 1 0.50000000 0.00000000 0.25000000 1.0
O O14 1 0.50000000 0.00000000 0.75000000 1.0
O O15 1 0.79246050 0.89850550 0.74315250 1.0
O O16 1 0.79246050 0.89850550 0.25684750 1.0
O O17 1 0.60149450 0.29246050 0.24315250 1.0
O O18 1 0.20753950 0.10149450 0.74315250 1.0
O O19 1 0.20753950 0.10149450 0.25684750 1.0
O O20 1 0.89850550 0.20753950 0.25684750 1.0
O O21 1 0.89850550 0.20753950 0.74315250 1.0
O O22 1 0.10149450 0.79246050 0.25684750 1.0
O O23 1 0.00000000 0.50000000 0.75000000 1.0
O O24 1 0.00000000 0.50000000 0.25000000 1.0
O O25 1 0.29246050 0.39850550 0.24315250 1.0
O O26 1 0.29246050 0.39850550 0.75684750 1.0
O O27 1 0.10149450 0.79246050 0.74315250 1.0
O O28 1 0.70753950 0.60149450 0.24315250 1.0
O O29 1 0.70753950 0.60149450 0.75684750 1.0
|
[
[
3.9709104979536627,
4.867243954071341,
4.452163271989666
],
[
3.4815613248304684,
1.2189259325534372,
5.5466514775575835
],
[
1.986632739524778,
2.443639812669055,
2.223441370155168
],
[
5.465839083259353,
3.6425300739557236,
7.775373379392081
],
[
0,
0,
0
],
[
2.9245263184371617,
0.6454078856271246,
3.367830084628134
],
[
0.5084101119062608,
0.6454078856271246,
2.287570143400435
],
[
6.94406171087787,
5.440762000997654,
7.711244606146814
],
[
4.968314548528688,
3.043084943312389,
5.554744701367485
],
[
2.484157274255443,
3.043084943312389,
4.444070048179764
],
[
3.496823987106132,
4.2053364618815765,
2.270421004874249
],
[
5.912945161951582,
4.2053364618815765,
3.3506698338696737
],
[
4.5279455043469685,
5.440762000997655,
6.630984664919114
],
[
1.5395266608325495,
1.8808334247432015,
6.648144915677574
],
[
3.955647835677999,
1.880833424743202,
7.728393744673001
]
] |
[
[
4.96831454854649,
0,
2.2213493063754424
],
[
2.48415727423764,
6.086169886624778,
1.1106746531718057
],
[
0,
0,
6.66679079
]
] |
[
92,
92,
92,
92,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.400298
| 0
| 0.068108
| 87
| 87
|
[
"Bi",
"O",
"U"
] |
mp-1113275
|
mp-1113275
|
Rb2NiAgF6
|
# generated using pymatgen
data_Rb2NiAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06130500
_cell_length_b 6.06130515
_cell_length_c 6.06130540
_cell_angle_alpha 59.99999824
_cell_angle_beta 59.99999670
_cell_angle_gamma 59.99999539
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NiAgF6
_chemical_formula_sum 'Rb2 Ni1 Ag1 F6'
_cell_volume 157.46477741
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.22696100 0.77303900 0.22696100 1
F F5 1 0.77303900 0.77303900 0.22696100 1
F F6 1 0.77303900 0.22696100 0.77303900 1
F F7 1 0.77303900 0.22696100 0.22696100 1
F F8 1 0.22696100 0.77303900 0.77303900 1
F F9 1 0.22696100 0.22696100 0.77303900 1
|
# generated using pymatgen
data_Rb2NiAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57197979
_cell_length_b 8.57197979
_cell_length_c 8.57197979
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NiAgF6
_chemical_formula_sum 'Rb8 Ni4 Ag4 F24'
_cell_volume 629.85910958
_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 0.25000000 0.25000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb2 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni11 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
F F16 1 0.00000000 0.77303900 0.00000000 1.0
F F17 1 0.27303900 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.22696100 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72696100 1.0
F F20 1 0.00000000 0.50000000 0.27303900 1.0
F F21 1 0.72696100 0.50000000 0.00000000 1.0
F F22 1 0.00000000 0.27303900 0.50000000 1.0
F F23 1 0.27303900 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.72696100 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22696100 1.0
F F26 1 0.00000000 0.00000000 0.77303900 1.0
F F27 1 0.72696100 0.00000000 0.50000000 1.0
F F28 1 0.50000000 0.77303900 0.50000000 1.0
F F29 1 0.77303900 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.22696100 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22696100 1.0
F F32 1 0.50000000 0.50000000 0.77303900 1.0
F F33 1 0.22696100 0.50000000 0.50000000 1.0
F F34 1 0.50000000 0.27303900 0.00000000 1.0
F F35 1 0.77303900 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.72696100 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72696100 1.0
F F38 1 0.50000000 0.00000000 0.27303900 1.0
F F39 1 0.22696100 0.00000000 0.00000000 1.0
|
[
[
5.249244077417714,
3.7117762524584395,
9.091957253538425
],
[
1.749748025805905,
1.2372587508194803,
3.030652417846143
],
[
0,
0,
0
],
[
3.4994960516118097,
2.4745175016389602,
6.061304835692284
],
[
2.5439970292884513,
3.8257970698989596,
7.716277414791529
],
[
5.4104938564838845,
3.8257970698989596,
6.061304935649016
],
[
4.454995073935168,
1.1232379333789604,
4.406332256593038
],
[
2.5439970292884526,
3.8257970698989596,
4.40633229268309
],
[
4.454995073935168,
1.1232379333789597,
7.716277378701478
],
[
1.5884982467397355,
1.1232379333789597,
6.061304735735553
]
] |
[
[
5.2492442969602,
0,
3.0306524763237586
],
[
1.7497478062634195,
4.94903500327792,
3.0306525424133115
],
[
0,
0,
6.061304652647498
]
] |
[
37,
37,
28,
47,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.33884
| 0
| 0.035786
| 225
| 225
|
[
"Ag",
"F",
"Ni",
"Rb"
] |
mp-22423
|
mp-22423
|
BaLa2CoS5
|
# generated using pymatgen
data_BaLa2CoS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80880909
_cell_length_b 8.80880909
_cell_length_c 8.80880909
_cell_angle_alpha 126.06872135
_cell_angle_beta 126.06872135
_cell_angle_gamma 79.77522176
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLa2CoS5
_chemical_formula_sum 'Ba2 La4 Co2 S10'
_cell_volume 431.36946903
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Ba Ba1 1 0.75000000 0.75000000 0.00000000 1
La La2 1 0.33572600 0.16427400 0.50000000 1
La La3 1 0.16427400 0.66427400 0.82854900 1
La La4 1 0.83572600 0.33572600 0.17145100 1
La La5 1 0.66427400 0.83572600 0.50000000 1
Co Co6 1 0.75000000 0.25000000 0.50000000 1
Co Co7 1 0.25000000 0.75000000 0.50000000 1
S S8 1 0.49159200 0.99159200 0.20797400 1
S S9 1 0.21638200 0.71638200 0.20797400 1
S S10 1 0.50840800 0.00840800 0.79202600 1
S S11 1 0.00840800 0.21638200 0.50000000 1
S S12 1 0.71638200 0.50840800 0.50000000 1
S S13 1 0.99159200 0.78361800 0.50000000 1
S S14 1 0.28361800 0.49159200 0.50000000 1
S S15 1 0.78361800 0.28361800 0.79202600 1
S S16 1 0.50000000 0.50000000 0.00000000 1
S S17 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_BaLa2CoS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98881600
_cell_length_b 7.98881600
_cell_length_c 13.51806600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLa2CoS5
_chemical_formula_sum 'Ba4 La8 Co4 S20'
_cell_volume 862.73893715
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.25000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.25000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.75000000 1.0
Ba Ba3 1 0.00000000 0.00000000 0.75000000 1.0
La La4 1 0.33572600 0.16427400 0.50000000 1.0
La La5 1 0.66427400 0.16427400 0.00000000 1.0
La La6 1 0.83572600 0.33572600 0.50000000 1.0
La La7 1 0.66427400 0.83572600 0.50000000 1.0
La La8 1 0.83572600 0.66427400 0.00000000 1.0
La La9 1 0.16427400 0.66427400 0.50000000 1.0
La La10 1 0.33572600 0.83572600 0.00000000 1.0
La La11 1 0.16427400 0.33572600 0.00000000 1.0
Co Co12 1 0.50000000 0.00000000 0.25000000 1.0
Co Co13 1 0.00000000 0.50000000 0.25000000 1.0
Co Co14 1 0.00000000 0.50000000 0.75000000 1.0
Co Co15 1 0.50000000 0.00000000 0.75000000 1.0
S S16 1 0.35398700 0.85398700 0.36239500 1.0
S S17 1 0.85398700 0.35398700 0.13760500 1.0
S S18 1 0.14601300 0.64601300 0.13760500 1.0
S S19 1 0.64601300 0.85398700 0.13760500 1.0
S S20 1 0.35398700 0.14601300 0.13760500 1.0
S S21 1 0.85398700 0.64601300 0.36239500 1.0
S S22 1 0.14601300 0.35398700 0.36239500 1.0
S S23 1 0.64601300 0.14601300 0.36239500 1.0
S S24 1 0.50000000 0.50000000 0.50000000 1.0
S S25 1 0.00000000 0.00000000 0.50000000 1.0
S S26 1 0.85398700 0.35398700 0.86239500 1.0
S S27 1 0.35398700 0.85398700 0.63760500 1.0
S S28 1 0.64601300 0.14601300 0.63760500 1.0
S S29 1 0.14601300 0.35398700 0.63760500 1.0
S S30 1 0.85398700 0.64601300 0.63760500 1.0
S S31 1 0.35398700 0.14601300 0.86239500 1.0
S S32 1 0.64601300 0.85398700 0.86239500 1.0
S S33 1 0.14601300 0.64601300 0.86239500 1.0
S S34 1 0.00000000 0.00000000 0.00000000 1.0
S S35 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.3193003374632135,
1.7193975541779953,
2.5931159704696998
],
[
3.9579010123896405,
5.1581926625339865,
-1.0294611785909016
],
[
0.850163906015201,
5.747780961451838,
-4.24367524631428
],
[
0.5509125649982097,
2.3089789755056294,
6.99751532927447
],
[
4.726288784854645,
4.568611241206352,
-5.433860537395672
],
[
4.427037443837653,
1.1298092552601449,
-3.0014790518069234
],
[
4.879430806755139,
1.7193975541779953,
0.7818273958323392
],
[
0.39777054309771476,
5.1581926625339865,
0.781827396046459
],
[
2.9775384408836048,
1.9506083820834186,
-0.38398568210890016
],
[
1.525199857390601,
0.05782677854211489,
5.570217622959236
],
[
2.29966290896925,
4.926981834628563,
1.9476404739876982
],
[
-0.8771590854159359,
3.496621886898105,
4.512330908579257
],
[
4.702021851775786,
1.4881867262725723,
3.005527188367677
],
[
6.15436043526879,
3.3809683298138773,
-2.9486761167004585
],
[
0.5751794980770686,
5.389403490439409,
-1.4418723964888807
],
[
3.752001492462253,
6.819763438169868,
-4.006562831080439
],
[
2.638600674926427,
3.4387951083559907,
-3.622577149060601
],
[
0,
0,
0
]
] |
[
[
7.120260938583852,
0,
-3.622577149274721
],
[
-1.8430595887309975,
6.877590216711981,
-3.622577148846481
],
[
0,
0,
8.80880909
]
] |
[
56,
56,
57,
57,
57,
57,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.021835
| 0
| 0.041503
| 140
| 140
|
[
"Ba",
"Co",
"La",
"S"
] |
mp-27394
|
mp-27394
|
CsSnCl3
|
# generated using pymatgen
data_CsSnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91253300
_cell_length_b 5.84800300
_cell_length_c 17.10394541
_cell_angle_alpha 72.79715727
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSnCl3
_chemical_formula_sum 'Cs4 Sn4 Cl12'
_cell_volume 756.03637822
_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 0.00722600 0.59936400 0.65202300 1
Cs Cs1 1 0.50722600 0.40063600 0.84797700 1
Cs Cs2 1 0.99277400 0.40063600 0.34797700 1
Cs Cs3 1 0.49277400 0.59936400 0.15202300 1
Sn Sn4 1 0.95743200 0.86880200 0.88689200 1
Sn Sn5 1 0.45743200 0.13119800 0.61310800 1
Sn Sn6 1 0.04256800 0.13119800 0.11310800 1
Sn Sn7 1 0.54256800 0.86880200 0.38689200 1
Cl Cl8 1 0.96726900 0.43356200 0.87528900 1
Cl Cl9 1 0.46726900 0.56643800 0.62471100 1
Cl Cl10 1 0.03273100 0.56643800 0.12471100 1
Cl Cl11 1 0.53273100 0.43356200 0.37528900 1
Cl Cl12 1 0.66701800 0.81054800 0.95462700 1
Cl Cl13 1 0.16701800 0.18945200 0.54537300 1
Cl Cl14 1 0.33298200 0.18945200 0.04537300 1
Cl Cl15 1 0.83298200 0.81054800 0.45462700 1
Cl Cl16 1 0.68885900 0.02078600 0.24686500 1
Cl Cl17 1 0.18885900 0.97921400 0.25313500 1
Cl Cl18 1 0.31114100 0.97921400 0.75313500 1
Cl Cl19 1 0.81114100 0.02078600 0.74686500 1
|
# generated using pymatgen
data_CsSnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84800300
_cell_length_b 7.91253300
_cell_length_c 17.10394541
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.20284273
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSnCl3
_chemical_formula_sum 'Cs4 Sn4 Cl12'
_cell_volume 756.03637801
_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 0.59936400 0.49277400 0.84797700 1.0
Cs Cs1 1 0.40063600 0.99277400 0.65202300 1.0
Cs Cs2 1 0.40063600 0.50722600 0.15202300 1.0
Cs Cs3 1 0.59936400 0.00722600 0.34797700 1.0
Sn Sn4 1 0.86880200 0.54256800 0.61310800 1.0
Sn Sn5 1 0.13119800 0.04256800 0.88689200 1.0
Sn Sn6 1 0.13119800 0.45743200 0.38689200 1.0
Sn Sn7 1 0.86880200 0.95743200 0.11310800 1.0
Cl Cl8 1 0.43356200 0.53273100 0.62471100 1.0
Cl Cl9 1 0.56643800 0.03273100 0.87528900 1.0
Cl Cl10 1 0.56643800 0.46726900 0.37528900 1.0
Cl Cl11 1 0.43356200 0.96726900 0.12471100 1.0
Cl Cl12 1 0.81054800 0.83298200 0.54537300 1.0
Cl Cl13 1 0.18945200 0.33298200 0.95462700 1.0
Cl Cl14 1 0.18945200 0.16701800 0.45462700 1.0
Cl Cl15 1 0.81054800 0.66701800 0.04537300 1.0
Cl Cl16 1 0.02078600 0.81114100 0.25313500 1.0
Cl Cl17 1 0.97921400 0.31114100 0.24686500 1.0
Cl Cl18 1 0.97921400 0.18885900 0.74686500 1.0
Cl Cl19 1 0.02078600 0.68885900 0.75313500 1.0
|
[
[
4.372790128702808,
7.855357036542,
5.480877198640271
],
[
4.388993587388434,
3.8990905365420003,
2.2747106322588273
],
[
1.4683990153580189,
0.05717596345799876,
10.594739678219108
],
[
1.4521955566723943,
4.0134424634579995,
13.800906244600549
],
[
1.4270375550289254,
0.3368207047439995,
1.7812540944410113
],
[
1.4935570170014896,
4.293087204743999,
6.256554343988677
],
[
4.414151589031903,
7.575712295255999,
14.294362782418364
],
[
4.347632127059338,
3.6194457952559995,
9.8190625328707
],
[
4.037132035728497,
0.25898511762299875,
1.8449457798415962
],
[
4.7246516803627445,
4.215251617623,
5.9106420510575
],
[
1.8040571083323302,
7.653547882377,
14.23067109701778
],
[
1.1165374636980832,
3.697281382377,
10.164974825801878
],
[
1.3716572407540828,
2.634731063405999,
0.6759317060158548
],
[
1.5489373312763293,
6.590997563406,
7.361876732413833
],
[
4.469531903306744,
5.277801936593999,
15.399685170843522
],
[
4.292251812784497,
1.321535436593999,
8.713740144445543
],
[
4.277789028463803,
2.461913430153,
12.112975954101618
],
[
4.483994687627438,
6.418179930153,
12.000449361187448
],
[
1.5634001155970234,
5.4506195698469995,
3.962640922757759
],
[
1.3571944564333895,
1.4943530698469991,
4.0751675156719305
]
] |
[
[
5.841189144060828,
0,
-0.28222060753059247
],
[
-4.845029105798902e-16,
7.912533,
4.845029105798902e-16
],
[
0,
0,
16.357837484389968
]
] |
[
55,
55,
55,
55,
50,
50,
50,
50,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.811503
| 3.1375
| 0
| 14
| 14
|
[
"Cl",
"Cs",
"Sn"
] |
mp-1227990
|
mp-1227990
|
BaH3IO6
|
# generated using pymatgen
data_BaH3IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12217109
_cell_length_b 5.07693766
_cell_length_c 5.08668018
_cell_angle_alpha 96.04897294
_cell_angle_beta 97.99410631
_cell_angle_gamma 99.96934433
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaH3IO6
_chemical_formula_sum 'Ba1 H3 I1 O6'
_cell_volume 127.87397833
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00351400 0.00224800 0.00297900 1
H H1 1 0.38162200 0.64979100 0.94294300 1
H H2 1 0.93510600 0.39902500 0.64636800 1
H H3 1 0.61206600 0.06248300 0.35387400 1
I I4 1 0.48808000 0.50777600 0.48821200 1
O O5 1 0.43926000 0.75879100 0.79529000 1
O O6 1 0.78438600 0.42036400 0.74991100 1
O O7 1 0.74824400 0.78949600 0.42815000 1
O O8 1 0.22352700 0.25576900 0.58410400 1
O O9 1 0.24826300 0.57085500 0.20299800 1
O O10 1 0.57593200 0.21340200 0.24517200 1
|
# generated using pymatgen
data_BaH3IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07693766
_cell_length_b 5.08668018
_cell_length_c 5.12217109
_cell_angle_alpha 97.99410631
_cell_angle_beta 99.96934433
_cell_angle_gamma 96.04897294
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaH3IO6
_chemical_formula_sum 'Ba1 H3 I1 O6'
_cell_volume 127.87397818
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00224800 0.00297900 0.00351400 1.0
H H1 1 0.64979100 0.94294300 0.38162200 1.0
H H2 1 0.39902500 0.64636800 0.93510600 1.0
H H3 1 0.06248300 0.35387400 0.61206600 1.0
I I4 1 0.50777600 0.48821200 0.48808000 1.0
O O5 1 0.75879100 0.79529000 0.43926000 1.0
O O6 1 0.42036400 0.74991100 0.78438600 1.0
O O7 1 0.78949600 0.42815000 0.74824400 1.0
O O8 1 0.25576900 0.58410400 0.22352700 1.0
O O9 1 0.57085500 0.20299800 0.24826300 1.0
O O10 1 0.21340200 0.24517200 0.57593200 1.0
|
[
[
0.009248897027205763,
0.014873199418993097,
0.013916107066156905
],
[
2.6186938836703546,
4.707814461142534,
0.7165669807717526
],
[
1.5630810666454946,
3.2271098227780235,
3.981811805018589
],
[
0.07583584178834123,
1.7667803193006928,
2.82985452695769
],
[
2.212607854416922,
2.437487222136777,
1.7083653774937513
],
[
3.2624435416617326,
3.970629998634113,
1.0204471149684402
],
[
1.6005542122827425,
3.744067086101555,
3.1177953346950247
],
[
3.661443170021628,
2.137616761074822,
2.835847451864149
],
[
0.8883902411554813,
2.9162454761435193,
0.5069400410415348
],
[
2.7187116088556658,
1.0135044429864926,
0.626303410400811
],
[
0.9031499331666238,
1.224065809987706,
2.5890203835454235
]
] |
[
[
5.000278547335932,
0,
-0.8789257378062858
],
[
-0.6685898446476705,
4.9926819130557565,
-0.7074109048387264
],
[
0,
0,
5.12217109
]
] |
[
56,
1,
1,
1,
53,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.479883
| 1.9605
| 0.015197
| 1
| 1
|
[
"Ba",
"H",
"I",
"O"
] |
mp-865553
|
mp-865553
|
CaEuIn2
|
# generated using pymatgen
data_CaEuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61375185
_cell_length_b 5.61375185
_cell_length_c 5.61375185
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaEuIn2
_chemical_formula_sum 'Ca1 Eu1 In2'
_cell_volume 125.09634918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CaEuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93904400
_cell_length_b 7.93904400
_cell_length_c 7.93904400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaEuIn2
_chemical_formula_sum 'Ca4 Eu4 In8'
_cell_volume 500.38539712
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Eu Eu4 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu5 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu6 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu7 1 0.50000000 0.50000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.75000000 1.0
In In9 1 0.75000000 0.25000000 0.25000000 1.0
In In10 1 0.75000000 0.75000000 0.25000000 1.0
In In11 1 0.75000000 0.75000000 0.75000000 1.0
In In12 1 0.25000000 0.25000000 0.25000000 1.0
In In13 1 0.25000000 0.25000000 0.75000000 1.0
In In14 1 0.25000000 0.75000000 0.75000000 1.0
In In15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.241101141761259,
2.291804595850848,
5.613751849999999
],
[
0,
0,
0
],
[
4.861651712641889,
3.437706893776273,
8.420627775
],
[
1.6205505708806294,
1.1459022979254239,
2.8068759249999995
]
] |
[
[
4.86165171264189,
0,
2.8068759249999995
],
[
1.620550570880629,
4.583609191701697,
2.8068759249999995
],
[
0,
0,
5.61375185
]
] |
[
20,
63,
49,
49
] |
[
1,
1,
1
] | -0.460299
| 0
| 0
| 225
| 225
|
[
"Ca",
"Eu",
"In"
] |
mp-1222542
|
mp-1222542
|
LiIn2CuTe4
|
# generated using pymatgen
data_LiIn2CuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80392216
_cell_length_b 7.80392216
_cell_length_c 7.80392216
_cell_angle_alpha 131.75638926
_cell_angle_beta 131.75638926
_cell_angle_gamma 70.61405676
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn2CuTe4
_chemical_formula_sum 'Li1 In2 Cu1 Te4'
_cell_volume 259.11144653
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.75000000 0.25000000 0.50000000 1
In In2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.25000000 0.75000000 0.50000000 1
Te Te4 1 0.13012900 0.09775400 0.48611000 1
Te Te5 1 0.61164400 0.64401900 0.51389000 1
Te Te6 1 0.35598100 0.86987100 0.96762500 1
Te Te7 1 0.90224600 0.38835600 0.03237500 1
|
# generated using pymatgen
data_LiIn2CuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37858000
_cell_length_b 6.37858000
_cell_length_c 12.73704199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn2CuTe4
_chemical_formula_sum 'Li2 In4 Cu2 Te8'
_cell_volume 518.22289224
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
In In2 1 0.00000000 0.50000000 0.25000000 1.0
In In3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.50000000 0.00000000 0.75000000 1.0
In In5 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu7 1 0.00000000 0.50000000 0.75000000 1.0
Te Te8 1 0.72686750 0.75924250 0.37088650 1.0
Te Te9 1 0.27313250 0.24075750 0.37088650 1.0
Te Te10 1 0.74075750 0.22686750 0.12911350 1.0
Te Te11 1 0.25924250 0.77313250 0.12911350 1.0
Te Te12 1 0.22686750 0.25924250 0.87088650 1.0
Te Te13 1 0.77313250 0.74075750 0.87088650 1.0
Te Te14 1 0.24075750 0.72686750 0.62911350 1.0
Te Te15 1 0.75924250 0.27313250 0.62911350 1.0
|
[
[
0,
0,
0
],
[
4.0743801897843746,
1.4258431424860933,
1.2951768278545974
],
[
2.3271662136314006,
2.8516862849721867,
-2.60678425189166
],
[
0.5799522374784278,
4.27752942745828,
1.295176828362084
],
[
0.005819489539819053,
3.6730802991230043,
3.7707019376170474
],
[
3.4466386380281917,
0.5575274822023425,
3.939491217405448
],
[
1.619063812999851,
2.2149389577733176,
0.07485743792646679
],
[
4.237142913957743,
4.961198400790082,
-2.6043432805156033
]
] |
[
[
5.8215941659373485,
0,
-2.6067842523991462
],
[
-1.1672617386745456,
5.7033725699443725,
-2.606784251384174
],
[
0,
0,
7.80392216
]
] |
[
3,
49,
49,
29,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.654989
| 1.0577
| 0.005066
| 82
| 82
|
[
"Cu",
"In",
"Li",
"Te"
] |
mp-1227839
|
mp-1227839
|
BaLaFeO4
|
# generated using pymatgen
data_BaLaFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09055692
_cell_length_b 7.09055692
_cell_length_c 7.09055692
_cell_angle_alpha 147.16541532
_cell_angle_beta 147.16541532
_cell_angle_gamma 47.11892013
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaFeO4
_chemical_formula_sum 'Ba1 La1 Fe1 O4'
_cell_volume 104.40999603
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64521000 0.64521000 0.00000000 1
La La1 1 0.36150200 0.36150200 0.00000000 1
Fe Fe2 1 0.99875200 0.99875200 0.00000000 1
O O3 1 0.84055600 0.84055600 0.00000000 1
O O4 1 0.17553500 0.17553500 0.00000000 1
O O5 1 0.48922200 0.98922200 0.50000000 1
O O6 1 0.98922200 0.48922200 0.50000000 1
|
# generated using pymatgen
data_BaLaFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00802200
_cell_length_b 4.00802200
_cell_length_c 12.99905800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaFeO4
_chemical_formula_sum 'Ba2 La2 Fe2 O8'
_cell_volume 208.81999224
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14521000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.64521000 1.0
La La2 1 0.00000000 0.00000000 0.36150200 1.0
La La3 1 0.50000000 0.50000000 0.86150200 1.0
Fe Fe4 1 0.50000000 0.50000000 0.49875200 1.0
Fe Fe5 1 0.00000000 0.00000000 0.99875200 1.0
O O6 1 0.50000000 0.50000000 0.34055600 1.0
O O7 1 0.00000000 0.00000000 0.17553500 1.0
O O8 1 0.00000000 0.50000000 0.48922200 1.0
O O9 1 0.50000000 0.00000000 0.48922200 1.0
O O10 1 0.00000000 0.00000000 0.84055600 1.0
O O11 1 0.50000000 0.50000000 0.67553500 1.0
O O12 1 0.50000000 0.00000000 0.98922200 1.0
O O13 1 0.00000000 0.50000000 0.98922200 1.0
|
[
[
2.265228885606581,
2.4712151203036714,
0.597463174830226
],
[
1.2691755747811573,
1.3845867367524027,
4.307488477118018
],
[
3.50645817634157,
3.8253143067118187,
4.810104021014365
],
[
2.9510573784813094,
3.2194087144681154,
2.925114595987222
],
[
0.6162752474929886,
0.6723155966933323,
2.091592826127964
],
[
1.5506949715018379,
3.788813508372528,
5.262944584702394
],
[
3.6398849242712235,
1.8737663761956618,
5.262944584293717
]
] |
[
[
3.844609804915649,
0,
-1.132791158230296
],
[
-0.3337701006231215,
3.830094264353732,
-1.1327911574129423
],
[
0,
0,
7.090556920000001
]
] |
[
56,
57,
26,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.827093
| 1.0044
| 0.05004
| 107
| 107
|
[
"Ba",
"Fe",
"La",
"O"
] |
mp-1184525
|
mp-1184525
|
GdPaRu2
|
# generated using pymatgen
data_GdPaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85711082
_cell_length_b 4.85711082
_cell_length_c 4.85711082
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdPaRu2
_chemical_formula_sum 'Gd1 Pa1 Ru2'
_cell_volume 81.02500013
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pa Pa1 1 0.75000000 0.75000000 0.75000000 1
Ru Ru2 1 0.50000100 0.50000100 0.50000100 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_GdPaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86899200
_cell_length_b 6.86899200
_cell_length_c 6.86899200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdPaRu2
_chemical_formula_sum 'Gd4 Pa4 Ru8'
_cell_volume 324.09999989
_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 0.00000000 0.00000000 0.50000000 1.0
Gd Gd1 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd2 1 0.50000000 0.00000000 0.00000000 1.0
Gd Gd3 1 0.50000000 0.50000000 0.50000000 1.0
Pa Pa4 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa5 1 0.00000000 0.50000000 0.50000000 1.0
Pa Pa6 1 0.50000000 0.00000000 0.50000000 1.0
Pa Pa7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru9 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru10 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru11 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru12 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru13 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru14 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru15 1 0.75000000 0.25000000 0.75000000 1.0
|
[
[
4.206381359116267,
2.974360783287798,
7.28566623
],
[
1.4021271197054224,
0.9914535944292664,
2.4285554100000004
],
[
2.804265456427803,
1.9829032230441546,
4.85711082
],
[
0,
0,
0
]
] |
[
[
4.206381359116267,
0,
2.42855541
],
[
1.4021271197054221,
3.965814377717064,
2.4285554100000004
],
[
0,
0,
4.85711082
]
] |
[
64,
91,
44,
44
] |
[
1,
1,
1
] | -0.35533
| 0
| 0
| 225
| 225
|
[
"Gd",
"Pa",
"Ru"
] |
mp-867876
|
mp-867876
|
SmTlAg2
|
# generated using pymatgen
data_SmTlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06263141
_cell_length_b 5.06263141
_cell_length_c 5.06263141
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTlAg2
_chemical_formula_sum 'Sm1 Tl1 Ag2'
_cell_volume 91.75165987
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_SmTlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15964200
_cell_length_b 7.15964200
_cell_length_c 7.15964200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTlAg2
_chemical_formula_sum 'Sm4 Tl4 Ag8'
_cell_volume 367.00663970
_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 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl5 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl6 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.9229116073713532,
2.066810618381158,
5.06263141
],
[
4.38436741105703,
3.1002159275717354,
7.593947114999998
],
[
1.4614558036856775,
1.03340530919058,
2.5313157050000017
]
] |
[
[
4.384367411057031,
0,
2.531315704999999
],
[
1.4614558036856762,
4.133621236762313,
2.531315704999999
],
[
0,
0,
5.062631409999999
]
] |
[
62,
81,
47,
47
] |
[
1,
1,
1
] | -0.253832
| 0
| 0.008401
| 225
| 225
|
[
"Sm",
"Tl",
"Ag"
] |
mp-30787
|
mp-30787
|
MoRh3
|
# generated using pymatgen
data_MoRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52119737
_cell_length_b 5.52119737
_cell_length_c 4.38646700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999245
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoRh3
_chemical_formula_sum 'Mo2 Rh6'
_cell_volume 115.80093769
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.33333300 0.66666700 0.25000000 1
Mo Mo1 1 0.66666700 0.33333300 0.75000000 1
Rh Rh2 1 0.83287300 0.66574600 0.25000000 1
Rh Rh3 1 0.16712700 0.83287300 0.75000000 1
Rh Rh4 1 0.66574600 0.83287300 0.75000000 1
Rh Rh5 1 0.33425400 0.16712700 0.25000000 1
Rh Rh6 1 0.83287300 0.16712700 0.25000000 1
Rh Rh7 1 0.16712700 0.33425400 0.75000000 1
|
# generated using pymatgen
data_MoRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52119737
_cell_length_b 5.52119737
_cell_length_c 4.38646700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoRh3
_chemical_formula_sum 'Mo2 Rh6'
_cell_volume 115.80092888
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.33333333 0.66666667 0.25000000 1.0
Mo Mo1 1 0.66666667 0.33333333 0.75000000 1.0
Rh Rh2 1 0.83287300 0.66574600 0.25000000 1.0
Rh Rh3 1 0.16712700 0.83287300 0.75000000 1.0
Rh Rh4 1 0.66574600 0.83287300 0.75000000 1.0
Rh Rh5 1 0.33425400 0.16712700 0.25000000 1.0
Rh Rh6 1 0.83287300 0.16712700 0.25000000 1.0
Rh Rh7 1 0.16712700 0.33425400 0.75000000 1.0
|
[
[
3.289850250000001,
3.1876650303322593,
-4.2004612362598315e-7
],
[
1.0966167500000006,
1.5938325151661297,
2.760598474976939
],
[
3.28985025,
0.7991173402865093,
4.1370855354144425
],
[
1.0966167500000015,
3.982380205211879,
1.3764864309484028
],
[
1.0966167500000006,
1.5982346805730185,
-2.1060314559948378e-7
],
[
3.289850250000001,
3.18326286492537,
2.760598265533961
],
[
3.28985025,
0.7991173402865098,
1.3841116239824132
],
[
1.096616750000002,
3.982380205211879,
-1.376487480483627
]
] |
[
[
4.386467,
0,
2.6859363855577463e-16
],
[
1.8306291836691168e-15,
4.781497545498389,
-2.760599315069185
],
[
0,
0,
5.52119737
]
] |
[
42,
42,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.235027
| 0
| 0
| 194
| 194
|
[
"Mo",
"Rh"
] |
mp-1112119
|
mp-1112119
|
Cs2RbScBr6
|
# generated using pymatgen
data_Cs2RbScBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41226270
_cell_length_b 8.41226270
_cell_length_c 8.41226270
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbScBr6
_chemical_formula_sum 'Cs2 Rb1 Sc1 Br6'
_cell_volume 420.94318380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.77602700 0.22397300 0.22397300 1
Br Br5 1 0.22397300 0.22397300 0.77602700 1
Br Br6 1 0.22397300 0.77602700 0.77602700 1
Br Br7 1 0.22397300 0.77602700 0.22397300 1
Br Br8 1 0.77602700 0.22397300 0.77602700 1
Br Br9 1 0.77602700 0.77602700 0.22397300 1
|
# generated using pymatgen
data_Cs2RbScBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.89673600
_cell_length_b 11.89673600
_cell_length_c 11.89673600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbScBr6
_chemical_formula_sum 'Cs8 Rb4 Sc4 Br24'
_cell_volume 1683.77273543
_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
Rb Rb8 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb9 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb10 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc12 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc13 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc14 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.22397300 0.00000000 1.0
Br Br17 1 0.72397300 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.77602700 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.72397300 1.0
Br Br20 1 0.00000000 0.50000000 0.27602700 1.0
Br Br21 1 0.77602700 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.72397300 0.50000000 1.0
Br Br23 1 0.72397300 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.27602700 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.22397300 1.0
Br Br26 1 0.00000000 0.00000000 0.77602700 1.0
Br Br27 1 0.77602700 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.22397300 0.50000000 1.0
Br Br29 1 0.22397300 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.77602700 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.22397300 1.0
Br Br32 1 0.50000000 0.50000000 0.77602700 1.0
Br Br33 1 0.27602700 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.72397300 0.00000000 1.0
Br Br35 1 0.22397300 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.27602700 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.72397300 1.0
Br Br38 1 0.50000000 0.00000000 0.27602700 1.0
Br Br39 1 0.27602700 0.50000000 0.00000000 1.0
|
[
[
2.4284110671694243,
1.717145933103962,
4.2061313500000015
],
[
7.285233201508271,
5.151437799311882,
12.61839405
],
[
4.856822134338848,
3.4342918662079223,
8.412262700000001
],
[
0,
0,
0
],
[
3.5162080910636977,
5.33020642811547,
6.0902510637071
],
[
2.1755940477885494,
1.538377304300374,
8.412262700000001
],
[
6.197436177613998,
1.538377304300374,
10.7342743362929
],
[
3.5162080910636977,
5.33020642811547,
10.7342743362929
],
[
6.197436177613998,
1.538377304300374,
6.0902510637071
],
[
7.538050220889146,
5.33020642811547,
8.412262700000001
]
] |
[
[
7.285233201508272,
0,
4.206131349999999
],
[
2.4284110671694226,
6.868583732415842,
4.206131349999999
],
[
0,
0,
8.4122627
]
] |
[
55,
55,
37,
21,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.109344
| 3.2669
| 0.021822
| 225
| 225
|
[
"Br",
"Cs",
"Rb",
"Sc"
] |
mp-755301
|
mp-755301
|
Ni6OF11
|
# generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09575000
_cell_length_b 4.73515600
_cell_length_c 13.91462356
_cell_angle_alpha 89.59329055
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni6OF11
_chemical_formula_sum 'Ni6 O1 F11'
_cell_volume 203.96736860
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.98804600 0.00456200 1
Ni Ni1 1 0.50000000 0.51281000 0.16390400 1
Ni Ni2 1 0.00000000 0.00443800 0.33251700 1
Ni Ni3 1 0.50000000 0.50075700 0.49999300 1
Ni Ni4 1 0.00000000 0.99916500 0.66687400 1
Ni Ni5 1 0.50000000 0.49590400 0.83381500 1
O O6 1 0.50000000 0.81245500 0.06927200 1
F F7 1 0.00000000 0.31699400 0.09721900 1
F F8 1 0.00000000 0.68303200 0.23800800 1
F F9 1 0.50000000 0.18769700 0.26070000 1
F F10 1 0.50000000 0.82027900 0.40298500 1
F F11 1 0.00000000 0.31793800 0.42973300 1
F F12 1 0.00000000 0.68259000 0.57005100 1
F F13 1 0.50000000 0.18174900 0.59633800 1
F F14 1 0.50000000 0.81636500 0.73693900 1
F F15 1 0.00000000 0.31737400 0.76275700 1
F F16 1 0.00000000 0.68242100 0.90270300 1
F F17 1 0.50000000 0.17998600 0.93163400 1
|
# generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73515600
_cell_length_b 3.09575000
_cell_length_c 13.91462356
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.40670945
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni6OF11
_chemical_formula_sum 'Ni6 O1 F11'
_cell_volume 203.96736859
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01195400 0.00000000 0.00456200 1.0
Ni Ni1 1 0.48719000 0.50000000 0.16390400 1.0
Ni Ni2 1 0.99556200 0.00000000 0.33251700 1.0
Ni Ni3 1 0.49924300 0.50000000 0.49999300 1.0
Ni Ni4 1 0.00083500 0.00000000 0.66687400 1.0
Ni Ni5 1 0.50409600 0.50000000 0.83381500 1.0
O O6 1 0.18754500 0.50000000 0.06927200 1.0
F F7 1 0.68300600 0.00000000 0.09721900 1.0
F F8 1 0.31696800 0.00000000 0.23800800 1.0
F F9 1 0.81230300 0.50000000 0.26070000 1.0
F F10 1 0.17972100 0.50000000 0.40298500 1.0
F F11 1 0.68206200 0.00000000 0.42973300 1.0
F F12 1 0.31741000 0.00000000 0.57005100 1.0
F F13 1 0.81825100 0.50000000 0.59633800 1.0
F F14 1 0.18363500 0.50000000 0.73693900 1.0
F F15 1 0.68262600 0.00000000 0.76275700 1.0
F F16 1 0.31757900 0.00000000 0.90270300 1.0
F F17 1 0.82001400 0.50000000 0.93163400 1.0
|
[
[
-2.8647146576570683e-16,
4.678434075280472,
0.09668855581064115
],
[
1.5478749999999997,
2.428174172199046,
2.2978989471635076
],
[
-1.2867420798912268e-18,
0.02101409289253206,
4.626998051642242
],
[
1.5478749999999997,
2.371102774805245,
6.974045741324231
],
[
-2.89695279462487e-16,
4.731082948392698,
9.312884445119803
],
[
1.5478749999999997,
2.348123641680536,
11.618890089115622
],
[
1.5478749999999997,
3.8470042453812834,
0.9912019099469153
],
[
-9.190840893939601e-17,
1.5009782249606372,
1.363420539188715
],
[
-1.9803650660483649e-16,
3.23418159003424,
3.334749685921193
],
[
1.547875,
0.8887521842383034,
3.6338512034469135
],
[
1.5478749999999997,
3.8840511725536966,
5.6349556610539535
],
[
-9.218210982344678e-17,
1.5054480996092516,
5.990259407194622
],
[
-1.9790835428412628e-16,
3.2320887038110544,
7.954988180221411
],
[
1.547875,
0.86058818592267,
8.303927702659502
],
[
1.5478749999999997,
3.865518238894082,
10.281668300672138
],
[
-9.201858514272153e-17,
1.5027775389081726,
10.624144046562837
],
[
-1.9785935486738414e-16,
3.231288482608072,
12.583709856301732
],
[
1.547875,
0.8522403162134465,
12.96938606616101
]
] |
[
[
3.09575,
0,
1.8956001642302093e-16
],
[
-2.89937377172426e-16,
4.7350367040405725,
0.03361183905397233
],
[
0,
0,
13.91462356
]
] |
[
28,
28,
28,
28,
28,
28,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.15514
| 0.5574
| 0.038775
| 6
| 6
|
[
"F",
"Ni",
"O"
] |
mp-27916
|
mp-27916
|
AgBiSe2
|
# generated using pymatgen
data_AgBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06075781
_cell_length_b 7.06075781
_cell_length_c 7.06075776
_cell_angle_alpha 34.60719638
_cell_angle_beta 34.60719638
_cell_angle_gamma 34.60719096
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiSe2
_chemical_formula_sum 'Ag1 Bi1 Se2'
_cell_volume 101.31485970
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1
Se Se2 1 0.25416100 0.25416100 0.25416100 1
Se Se3 1 0.74583900 0.74583900 0.74583900 1
|
# generated using pymatgen
data_AgBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20023031
_cell_length_b 4.20023031
_cell_length_c 19.89379046
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiSe2
_chemical_formula_sum 'Ag3 Bi3 Se6'
_cell_volume 303.94456375
_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
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.66666667 0.33333333 0.33333333 1.0
Ag Ag2 1 0.33333333 0.66666667 0.66666667 1.0
Bi Bi3 1 0.66666667 0.33333333 0.83333333 1.0
Bi Bi4 1 0.33333333 0.66666667 0.16666667 1.0
Bi Bi5 1 1.00000000 1.00000000 0.50000000 1.0
Se Se6 1 0.33333333 0.66666667 0.92082767 1.0
Se Se7 1 0.00000000 0.00000000 0.74583900 1.0
Se Se8 1 0.00000000 0.00000000 0.25416100 1.0
Se Se9 1 0.66666667 0.33333333 0.07917233 1.0
Se Se10 1 0.66666667 0.33333333 0.58749433 1.0
Se Se11 1 0.33333333 0.66666667 0.41250567 1.0
|
[
[
0,
0,
0
],
[
2.910303643459714,
1.7890917671200028,
4.779673726662246
],
[
1.4793713686507288,
0.9094347052459741,
2.312094055926966
],
[
4.3412359182686995,
2.668748828994032,
7.247253397397525
]
] |
[
[
4.010137112166596,
0,
1.2492948466622453
],
[
1.8104701747528318,
3.5781835342400057,
1.2492948466622453
],
[
0,
0,
7.06075776
]
] |
[
47,
83,
34,
34
] |
[
1,
1,
1
] | -0.494769
| 0.2407
| 0.007816
| 166
| 166
|
[
"Ag",
"Bi",
"Se"
] |
mp-1218749
|
mp-1218749
|
Sr2LiMgSi3
|
# generated using pymatgen
data_Sr2LiMgSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.01309334
_cell_length_b 10.01309334
_cell_length_c 7.18534000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.30907219
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LiMgSi3
_chemical_formula_sum 'Sr4 Li2 Mg2 Si6'
_cell_volume 323.59505897
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44419000 0.55581000 0.75198600 1
Sr Sr1 1 0.55581000 0.44419000 0.25198600 1
Sr Sr2 1 0.65394200 0.34605800 0.73884400 1
Sr Sr3 1 0.34605800 0.65394200 0.23884400 1
Li Li4 1 0.80960500 0.19039500 0.94934900 1
Li Li5 1 0.19039500 0.80960500 0.44934900 1
Mg Mg6 1 0.19088100 0.80911900 0.05638500 1
Mg Mg7 1 0.80911900 0.19088100 0.55638500 1
Si Si8 1 0.27837200 0.72162800 0.75104000 1
Si Si9 1 0.72162800 0.27837200 0.25104000 1
Si Si10 1 0.94678000 0.05322000 0.41787400 1
Si Si11 1 0.05259000 0.94741000 0.58452200 1
Si Si12 1 0.94741000 0.05259000 0.08452200 1
Si Si13 1 0.05322000 0.94678000 0.91787400 1
|
# generated using pymatgen
data_Sr2LiMgSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62248200
_cell_length_b 19.48540000
_cell_length_c 7.18534000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LiMgSi3
_chemical_formula_sum 'Sr8 Li4 Mg4 Si12'
_cell_volume 647.19011795
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.55581000 0.75198600 1.0
Sr Sr1 1 0.50000000 0.94419000 0.25198600 1.0
Sr Sr2 1 0.50000000 0.84605800 0.73884400 1.0
Sr Sr3 1 0.00000000 0.65394200 0.23884400 1.0
Sr Sr4 1 0.50000000 0.05581000 0.75198600 1.0
Sr Sr5 1 0.00000000 0.44419000 0.25198600 1.0
Sr Sr6 1 0.00000000 0.34605800 0.73884400 1.0
Sr Sr7 1 0.50000000 0.15394200 0.23884400 1.0
Li Li8 1 0.50000000 0.69039500 0.94934900 1.0
Li Li9 1 0.00000000 0.80960500 0.44934900 1.0
Li Li10 1 0.00000000 0.19039500 0.94934900 1.0
Li Li11 1 0.50000000 0.30960500 0.44934900 1.0
Mg Mg12 1 0.00000000 0.80911900 0.05638500 1.0
Mg Mg13 1 0.50000000 0.69088100 0.55638500 1.0
Mg Mg14 1 0.50000000 0.30911900 0.05638500 1.0
Mg Mg15 1 0.00000000 0.19088100 0.55638500 1.0
Si Si16 1 0.00000000 0.72162800 0.75104000 1.0
Si Si17 1 0.50000000 0.77837200 0.25104000 1.0
Si Si18 1 0.50000000 0.55322000 0.41787400 1.0
Si Si19 1 0.00000000 0.94741000 0.58452200 1.0
Si Si20 1 0.50000000 0.55259000 0.08452200 1.0
Si Si21 1 0.00000000 0.94678000 0.91787400 1.0
Si Si22 1 0.50000000 0.22162800 0.75104000 1.0
Si Si23 1 0.00000000 0.27837200 0.25104000 1.0
Si Si24 1 0.00000000 0.05322000 0.41787400 1.0
Si Si25 1 0.50000000 0.44741000 0.58452200 1.0
Si Si26 1 0.00000000 0.05259000 0.08452200 1.0
Si Si27 1 0.50000000 0.44678000 0.91787400 1.0
|
[
[
1.9978140867061684,
5.40327508524,
8.421494469455023
],
[
2.499842516788211,
1.81060508524,
0.524628898384019
],
[
2.9412065546023216,
5.308845346959999,
2.38513475235768
],
[
1.5564500488920576,
1.71617534696,
6.560988615481363
],
[
3.6413252744720666,
6.821395343659999,
5.336383302750029
],
[
0.8563313290223123,
3.22872534366,
3.609740065089014
],
[
0.8585171901316103,
0.4051453958999999,
3.6189542444090246
],
[
3.639139413362768,
3.9978153959,
5.32716912343002
],
[
1.2520216640279374,
5.396477753599999,
5.277715073394569
],
[
3.245634939466441,
1.8038077536,
3.6684082944444727
],
[
4.258291319056407,
3.00256676716,
7.937113854647847
],
[
0.2365317607777704,
4.19998930748,
0.9970652066652559
],
[
4.261124842716609,
0.60731930748,
7.949058161173788
],
[
0.2393652844379717,
6.595236767159999,
1.0090095131911951
]
] |
[
[
4.497656603494377,
0,
-1.0669699721609567
],
[
1.1554907999627522e-15,
7.18534,
4.3997518158927215e-16
],
[
0,
0,
10.01309334
]
] |
[
38,
38,
38,
38,
3,
3,
12,
12,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.369991
| 0
| 0
| 36
| 36
|
[
"Li",
"Mg",
"Si",
"Sr"
] |
mp-1778
|
mp-1778
|
BeO
|
# generated using pymatgen
data_BeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70403997
_cell_length_b 2.70403997
_cell_length_c 2.70403997
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeO
_chemical_formula_sum 'Be1 O1'
_cell_volume 13.98055213
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1
O O1 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_BeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82409000
_cell_length_b 3.82409000
_cell_length_c 3.82409000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeO
_chemical_formula_sum 'Be4 O4'
_cell_volume 55.92220847
_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
Be Be0 1 0.00000000 0.00000000 0.00000000 1.0
Be Be1 1 0.00000000 0.50000000 0.50000000 1.0
Be Be2 1 0.50000000 0.00000000 0.50000000 1.0
Be Be3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.75000000 0.75000000 0.25000000 1.0
O O5 1 0.75000000 0.25000000 0.75000000 1.0
O O6 1 0.25000000 0.75000000 0.75000000 1.0
O O7 1 0.25000000 0.25000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
0.780589102289504,
0.5519598475492282,
1.3520199850000005
]
] |
[
[
2.3417673068685114,
0,
1.3520199850000003
],
[
0.7805891022895038,
2.207839390196911,
1.3520199850000003
],
[
0,
0,
2.70403997
]
] |
[
4,
8
] |
[
1,
1,
1
] | -3.096278
| 6.9752
| 0.006578
| 216
| 216
|
[
"Be",
"O"
] |
mp-1245
|
mp-1245
|
Sr2N
|
# generated using pymatgen
data_Sr2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33126725
_cell_length_b 7.33126725
_cell_length_c 7.33126711
_cell_angle_alpha 30.49784373
_cell_angle_beta 30.49784373
_cell_angle_gamma 30.49784321
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2N
_chemical_formula_sum 'Sr2 N1'
_cell_volume 89.96409807
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26776900 0.26776900 0.26776900 1
Sr Sr1 1 0.73223100 0.73223100 0.73223100 1
N N2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sr2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85643802
_cell_length_b 3.85643802
_cell_length_c 20.95497475
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2N
_chemical_formula_sum 'Sr6 N3'
_cell_volume 269.89229371
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.33333333 0.66666667 0.93443567 1.0
Sr Sr1 1 0.00000000 0.00000000 0.73223100 1.0
Sr Sr2 1 0.00000000 0.00000000 0.26776900 1.0
Sr Sr3 1 0.66666667 0.33333333 0.06556433 1.0
Sr Sr4 1 0.66666667 0.33333333 0.60110233 1.0
Sr Sr5 1 0.33333333 0.66666667 0.39889767 1.0
N N6 1 0.00000000 0.00000000 0.00000000 1.0
N N7 1 0.66666667 0.33333333 0.33333333 1.0
N N8 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
1.4573967007921085,
0.8831415268629212,
1.9852016000716193
],
[
3.9853420060488935,
2.41500548366825,
7.374652382958452
],
[
0,
0,
0
]
] |
[
[
3.720661648070195,
0,
1.0142934365150345
],
[
1.7220770587708079,
3.2981470105311717,
1.0142934365150345
],
[
0,
0,
7.33126711
]
] |
[
38,
38,
7
] |
[
1,
1,
1
] | -0.666606
| 0
| 0
| 166
| 166
|
[
"Sr",
"N"
] |
mp-1215279
|
mp-1215279
|
ZrVNi
|
# generated using pymatgen
data_ZrVNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01279083
_cell_length_b 5.01279083
_cell_length_c 8.38835600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.12597200
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrVNi
_chemical_formula_sum 'Zr4 V4 Ni4'
_cell_volume 184.13002953
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.67404900 0.32595100 0.31859000 1
Zr Zr1 1 0.33774400 0.66225600 0.19365500 1
Zr Zr2 1 0.33774400 0.66225600 0.80634500 1
Zr Zr3 1 0.67404900 0.32595100 0.68141000 1
V V4 1 0.15509700 0.84490300 0.50000000 1
V V5 1 0.34086300 0.16743100 0.00000000 1
V V6 1 0.83256900 0.65913700 0.00000000 1
V V7 1 0.82646200 0.17353800 0.00000000 1
Ni Ni8 1 0.00299400 0.99700600 0.25481700 1
Ni Ni9 1 0.00299400 0.99700600 0.74518300 1
Ni Ni10 1 0.65443200 0.83875600 0.50000000 1
Ni Ni11 1 0.16124400 0.34556800 0.50000000 1
|
# generated using pymatgen
data_ZrVNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07886800
_cell_length_b 8.64392200
_cell_length_c 8.38835600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrVNi
_chemical_formula_sum 'Zr8 V8 Ni8'
_cell_volume 368.26005876
_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
Zr Zr0 1 0.50000000 0.17404900 0.68141000 1.0
Zr Zr1 1 0.50000000 0.83774400 0.80634500 1.0
Zr Zr2 1 0.50000000 0.83774400 0.19365500 1.0
Zr Zr3 1 0.50000000 0.17404900 0.31859000 1.0
Zr Zr4 1 0.00000000 0.67404900 0.68141000 1.0
Zr Zr5 1 0.00000000 0.33774400 0.80634500 1.0
Zr Zr6 1 0.00000000 0.33774400 0.19365500 1.0
Zr Zr7 1 0.00000000 0.67404900 0.31859000 1.0
V V8 1 0.50000000 0.65509700 0.50000000 1.0
V V9 1 0.25414700 0.08671600 0.00000000 1.0
V V10 1 0.74585300 0.08671600 0.00000000 1.0
V V11 1 0.50000000 0.32646200 0.00000000 1.0
V V12 1 0.00000000 0.15509700 0.50000000 1.0
V V13 1 0.75414700 0.58671600 0.00000000 1.0
V V14 1 0.24585300 0.58671600 0.00000000 1.0
V V15 1 0.00000000 0.82646200 0.00000000 1.0
Ni Ni16 1 0.50000000 0.50299400 0.74518300 1.0
Ni Ni17 1 0.50000000 0.50299400 0.25481700 1.0
Ni Ni18 1 0.74659400 0.90783800 0.50000000 1.0
Ni Ni19 1 0.25340600 0.90783800 0.50000000 1.0
Ni Ni20 1 0.00000000 0.00299400 0.74518300 1.0
Ni Ni21 1 0.00000000 0.00299400 0.25481700 1.0
Ni Ni22 1 0.24659400 0.40783800 0.50000000 1.0
Ni Ni23 1 0.75340600 0.40783800 0.50000000 1.0
|
[
[
-0.010676338657072461,
2.951614631696029,
5.7159096619600005
],
[
2.495695047036278,
1.4789579573110316,
6.76390891882
],
[
2.495695047036278,
1.4789579573110316,
1.6244470811800005
],
[
-0.010676338657072461,
2.951614631696029,
2.6724463380400008
],
[
3.856903516974975,
0.6791591924803079,
4.194178
],
[
0.007630830308655145,
1.4926158457379264,
1.5601825722096744e-16
],
[
1.272745174536295,
3.645762907884339,
4.578715672545031e-16
],
[
-1.1465606758143572,
3.6190207711023428,
8.388356
],
[
4.990477525324882,
0.013110521946175634,
6.250860289148
],
[
4.990477525324882,
0.013110521946175634,
2.137495710852
],
[
2.6077710426745018,
2.8657131256779484,
4.194178000000001
],
[
1.3388436486607187,
0.7060764865361338,
4.194178
]
] |
[
[
5.012790830000001,
0,
3.0694491223773527e-16
],
[
-2.4398827421840297,
4.378931845750129,
3.069449122377352e-16
],
[
0,
0,
8.388356
]
] |
[
40,
40,
40,
40,
23,
23,
23,
23,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.238443
| 0
| 0.065379
| 38
| 38
|
[
"Ni",
"V",
"Zr"
] |
mp-1224520
|
mp-1224520
|
Hf3(Ga2Cu)2
|
# generated using pymatgen
data_Hf3(Ga2Cu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11470000
_cell_length_b 5.33741062
_cell_length_c 14.98998428
_cell_angle_alpha 85.02016672
_cell_angle_beta 82.11135110
_cell_angle_gamma 112.67220407
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3(Ga2Cu)2
_chemical_formula_sum 'Hf6 Ga8 Cu4'
_cell_volume 297.35764801
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31777800 0.70605800 0.07050100 1
Hf Hf1 1 0.65503000 0.71058900 0.40053100 1
Hf Hf2 1 0.98918800 0.71222500 0.73384800 1
Hf Hf3 1 0.01759500 0.29739100 0.26220200 1
Hf Hf4 1 0.34944800 0.29623500 0.59733700 1
Hf Hf5 1 0.68312300 0.29656200 0.93031800 1
Ga Ga6 1 0.07440800 0.68660300 0.53778800 1
Ga Ga7 1 0.40659300 0.68582500 0.87263900 1
Ga Ga8 1 0.02583800 0.12443800 0.07276200 1
Ga Ga9 1 0.36566600 0.13222700 0.40089500 1
Ga Ga10 1 0.69902600 0.13430700 0.73625600 1
Ga Ga11 1 0.30587000 0.87453900 0.26279700 1
Ga Ga12 1 0.64306800 0.88515100 0.59901600 1
Ga Ga13 1 0.97678500 0.88637000 0.93280000 1
Cu Cu14 1 0.58207900 0.29340800 0.12925100 1
Cu Cu15 1 0.91249400 0.28602300 0.46103400 1
Cu Cu16 1 0.24510600 0.28560100 0.79539000 1
Cu Cu17 1 0.75090500 0.70644800 0.20463600 1
|
# generated using pymatgen
data_Hf3(Ga2Cu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84992652
_cell_length_b 4.11470000
_cell_length_c 14.91196404
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.25726845
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3(Ga2Cu)2
_chemical_formula_sum 'Hf12 Ga16 Cu8'
_cell_volume 594.71529636
_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 0.61172100 0.00000000 0.92949900 1.0
Hf Hf1 1 0.94444050 0.00000000 0.59946900 1.0
Hf Hf2 1 0.77696400 0.50000000 0.26615200 1.0
Hf Hf3 1 0.72020400 0.00000000 0.73779800 1.0
Hf Hf4 1 0.55321450 0.50000000 0.40266300 1.0
Hf Hf5 1 0.88656050 0.50000000 0.06968200 1.0
Hf Hf6 1 0.11172100 0.50000000 0.92949900 1.0
Hf Hf7 1 0.44444050 0.50000000 0.59946900 1.0
Hf Hf8 1 0.27696400 0.00000000 0.26615200 1.0
Hf Hf9 1 0.22020400 0.50000000 0.73779800 1.0
Hf Hf10 1 0.05321450 0.00000000 0.40266300 1.0
Hf Hf11 1 0.38656050 0.00000000 0.06968200 1.0
Ga Ga12 1 0.88780500 0.50000000 0.46221200 1.0
Ga Ga13 1 0.72076850 0.00000000 0.12736100 1.0
Ga Ga14 1 0.90140050 0.00000000 0.92723800 1.0
Ga Ga15 1 0.73343950 0.50000000 0.59910500 1.0
Ga Ga16 1 0.56471900 0.00000000 0.26374400 1.0
Ga Ga17 1 0.93133250 0.50000000 0.73720300 1.0
Ga Ga18 1 0.75791700 0.00000000 0.40098400 1.0
Ga Ga19 1 0.59041550 0.50000000 0.06720000 1.0
Ga Ga20 1 0.38780500 0.00000000 0.46221200 1.0
Ga Ga21 1 0.22076850 0.50000000 0.12736100 1.0
Ga Ga22 1 0.40140050 0.50000000 0.92723800 1.0
Ga Ga23 1 0.23343950 0.00000000 0.59910500 1.0
Ga Ga24 1 0.06471900 0.50000000 0.26374400 1.0
Ga Ga25 1 0.43133250 0.00000000 0.73720300 1.0
Ga Ga26 1 0.25791700 0.50000000 0.40098400 1.0
Ga Ga27 1 0.09041550 0.00000000 0.06720000 1.0
Cu Cu28 1 0.78867100 0.50000000 0.87074900 1.0
Cu Cu29 1 0.62647200 0.00000000 0.53896600 1.0
Cu Cu30 1 0.95950500 0.00000000 0.20461000 1.0
Cu Cu31 1 0.54445850 0.50000000 0.79536400 1.0
Cu Cu32 1 0.28867100 0.00000000 0.87074900 1.0
Cu Cu33 1 0.12647200 0.50000000 0.53896600 1.0
Cu Cu34 1 0.45950500 0.50000000 0.20461000 1.0
Cu Cu35 1 0.04445850 0.00000000 0.79536400 1.0
|
[
[
-0.0000020579676365079842,
3.763401436082342,
0.37028149563625007
],
[
0.000004114611620261813,
0.5385156408946008,
5.875253827167339
],
[
2.0573479422952157,
2.1617826447154154,
10.551917790531341
],
[
0.000002056904927213588,
2.7119292929727505,
3.4191948041071174
],
[
2.0573458845892967,
4.330476046305523,
8.123822896828667
],
[
2.0573541145195517,
1.09951789602382,
13.673899290455731
],
[
2.057352057171531,
1.0874555721380512,
7.822688849505134
],
[
-4.441743282997827e-10,
2.7064578732591977,
12.522999507602142
],
[
-1.568431283716487e-10,
0.9556811049713387,
0.9120838284921309
],
[
2.057349999575981,
2.5836441280148583,
5.510594376440248
],
[
0.000002056657596455185,
4.218968609468376,
10.215556466823319
],
[
2.0573458851907698,
0.6655650113202013,
3.7983784590010146
],
[
0.0000020569649175817046,
2.346395809080418,
8.50790017028293
],
[
2.0573499993484727,
3.9699051255546225,
13.19148417184282
],
[
2.057352057013838,
2.0483124753858064,
1.556722682523384
],
[
-0.000002057944172221201,
3.6204272780759306,
6.2197682185547825
],
[
0.000002057285584013007,
0.3925028822146741,
11.789799573120657
],
[
2.0573458845753687,
4.415343630028941,
2.2525220286855676
]
] |
[
[
4.1147,
0,
6.966158400998629e-10
],
[
-2.057350000795351,
4.846253067805978,
-0.8769802184184672
],
[
0,
0,
14.911964040234823
]
] |
[
72,
72,
72,
72,
72,
72,
31,
31,
31,
31,
31,
31,
31,
31,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.403299
| 0
| 0.008349
| 8
| 8
|
[
"Cu",
"Ga",
"Hf"
] |
mp-1276442
|
mp-1276442
|
Sr2FeCoO6
|
# generated using pymatgen
data_Sr2FeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53927681
_cell_length_b 7.74065301
_cell_length_c 5.53937014
_cell_angle_alpha 90.00355247
_cell_angle_beta 90.03542860
_cell_angle_gamma 90.00582130
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2FeCoO6
_chemical_formula_sum 'Sr4 Fe2 Co2 O12'
_cell_volume 237.51495913
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000300 0.25340700 0.99999800 1
Sr Sr1 1 0.00000200 0.74659100 0.49999000 1
Sr Sr2 1 0.49999700 0.74659200 0.00000300 1
Sr Sr3 1 0.99999800 0.25340800 0.50000700 1
Fe Fe4 1 0.00000600 0.00001200 0.00000300 1
Fe Fe5 1 0.50000100 0.50000100 0.50001000 1
Co Co6 1 0.49999800 0.00000000 0.49999700 1
Co Co7 1 0.99999800 0.50000600 0.00000200 1
O O8 1 0.00000300 0.26627800 0.99998500 1
O O9 1 0.50001900 0.75089700 0.50001200 1
O O10 1 0.25017600 0.50001200 0.25017700 1
O O11 1 0.75153000 0.99998900 0.75153600 1
O O12 1 0.25026400 0.49999300 0.74973100 1
O O13 1 0.75175100 0.00000100 0.24824000 1
O O14 1 0.99999800 0.73371900 0.00001200 1
O O15 1 0.49998200 0.24910100 0.49998700 1
O O16 1 0.74982700 0.49998500 0.74982500 1
O O17 1 0.24846800 0.00000500 0.24846100 1
O O18 1 0.74973200 0.50000300 0.25026700 1
O O19 1 0.24824700 0.00000000 0.75175700 1
|
# generated using pymatgen
data_Sr2FeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53932347
_cell_length_b 5.53932347
_cell_length_c 7.74065301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2FeCoO6
_chemical_formula_sum 'Sr4 Fe2 Co2 O12'
_cell_volume 237.51500633
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.74659300 1.0
Sr Sr1 1 0.50000000 0.00000000 0.25340700 1.0
Sr Sr2 1 0.00000000 0.50000000 0.25340700 1.0
Sr Sr3 1 0.50000000 0.00000000 0.74659300 1.0
Fe Fe4 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1.0
Co Co6 1 0.00000000 0.00000000 0.00000000 1.0
Co Co7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.50000000 0.73372200 1.0
O O9 1 0.00000000 0.00000000 0.24910300 1.0
O O10 1 0.24982800 0.24982800 0.50000000 1.0
O O11 1 0.74847150 0.74847150 0.00000000 1.0
O O12 1 0.24982800 0.75017200 0.50000000 1.0
O O13 1 0.74847150 0.25152850 0.00000000 1.0
O O14 1 0.50000000 0.50000000 0.26627800 1.0
O O15 1 0.00000000 0.00000000 0.75089700 1.0
O O16 1 0.75017200 0.75017200 0.50000000 1.0
O O17 1 0.25152850 0.25152850 0.00000000 1.0
O O18 1 0.75017200 0.24982800 0.50000000 1.0
O O19 1 0.25152850 0.74847150 0.00000000 1.0
|
[
[
2.766229734877107,
5.5393579915998,
5.779742204995269
],
[
-0.0017015274479715268,
2.7696291414782674,
1.9617228631413264
],
[
2.769621762598695,
0.000016618107211013856,
1.961824794920548
],
[
5.537553038624896,
2.769723310752463,
5.779844135400676
],
[
0.000033225384846932535,
0.000016618107211013822,
7.740560126571013
],
[
2.767931255474518,
2.769739928859674,
3.8707718928039982
],
[
2.76791468217282,
2.76966791706176,
0.00045312230372587776
],
[
5.5392656960056375,
0.000011078738140675974,
3.870842855884245
],
[
-0.003408611299127007,
5.539285979801886,
5.679830858018168
],
[
2.768030955606022,
2.7697510075978147,
1.92867302602426
],
[
1.384937181664149,
1.385822735909935,
3.870460339236982
],
[
4.160358457920507,
4.163035273645495,
0.0007662224941937862
],
[
1.38371352544168,
4.153036712473535,
3.8707790348289954
],
[
4.163306568068096,
1.3750929780206904,
7.741153610173315
],
[
5.539265661752833,
0.00006647242884405606,
2.0617516223926504
],
[
2.7678260879971233,
2.7696125233710562,
5.812901714420455
],
[
4.150930930216717,
4.153557413166147,
3.8711221440166956
],
[
1.3754819747028537,
1.376317178585235,
7.740839478187268
],
[
4.152115825202838,
1.3863212791262658,
3.87081118376431
],
[
1.3725338645552663,
4.16425947421004,
0.00039790593707771517
]
] |
[
[
5.539276781409762,
0,
0.0005627952409876337
],
[
-0.0034252805086788666,
5.5393690703379415,
0.000343453678367156
],
[
0,
0,
7.74065301
]
] |
[
38,
38,
38,
38,
26,
26,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.091866
| 0
| 0.022633
| 123
| 123
|
[
"Co",
"Fe",
"O",
"Sr"
] |
mp-569748
|
mp-569748
|
ThFe2SiC
|
# generated using pymatgen
data_ThFe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69018334
_cell_length_b 5.69018334
_cell_length_c 6.79010100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.97602481
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThFe2SiC
_chemical_formula_sum 'Th2 Fe4 Si2 C2'
_cell_volume 141.38805979
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05853800 0.94146200 0.25000000 1
Th Th1 1 0.94146200 0.05853800 0.75000000 1
Fe Fe2 1 0.33623500 0.66376500 0.06056900 1
Fe Fe3 1 0.33623500 0.66376500 0.43943100 1
Fe Fe4 1 0.66376500 0.33623500 0.93943100 1
Fe Fe5 1 0.66376500 0.33623500 0.56056900 1
Si Si6 1 0.77534900 0.22465100 0.25000000 1
Si Si7 1 0.22465100 0.77534900 0.75000000 1
C C8 1 0.50000000 0.50000000 0.50000000 1
C C9 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_ThFe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89455200
_cell_length_b 10.69323200
_cell_length_c 6.79010100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThFe2SiC
_chemical_formula_sum 'Th4 Fe8 Si4 C4'
_cell_volume 282.77611934
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.44146200 0.75000000 1.0
Th Th1 1 0.00000000 0.05853800 0.25000000 1.0
Th Th2 1 0.00000000 0.94146200 0.75000000 1.0
Th Th3 1 0.50000000 0.55853800 0.25000000 1.0
Fe Fe4 1 0.50000000 0.16376500 0.56056900 1.0
Fe Fe5 1 0.50000000 0.16376500 0.93943100 1.0
Fe Fe6 1 0.00000000 0.33623500 0.43943100 1.0
Fe Fe7 1 0.00000000 0.33623500 0.06056900 1.0
Fe Fe8 1 0.00000000 0.66376500 0.56056900 1.0
Fe Fe9 1 0.00000000 0.66376500 0.93943100 1.0
Fe Fe10 1 0.50000000 0.83623500 0.43943100 1.0
Fe Fe11 1 0.50000000 0.83623500 0.06056900 1.0
Si Si12 1 0.00000000 0.22465100 0.75000000 1.0
Si Si13 1 0.50000000 0.27534900 0.25000000 1.0
Si Si14 1 0.50000000 0.72465100 0.75000000 1.0
Si Si15 1 0.00000000 0.77534900 0.25000000 1.0
C C16 1 0.50000000 0.00000000 0.00000000 1.0
C C17 1 0.50000000 0.00000000 0.50000000 1.0
C C18 1 0.00000000 0.50000000 0.00000000 1.0
C C19 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
1.9472759991585966,
4.720655583075072,
5.092575750000002
],
[
-3.4822623284565225e-16,
0.6259604145363546,
1.69752525
],
[
1.9472759991585968,
1.7511771376976712,
6.378831372531001
],
[
1.9472759991585968,
1.7511771376976712,
3.8063201274690006
],
[
-1.0825736989638123e-15,
3.595438859913756,
0.41126962746899975
],
[
-1.0825736989638123e-15,
3.595438859913756,
2.9837808725310007
],
[
-4.917952909502734e-16,
2.40224526095881,
5.09257575
],
[
1.947275999158597,
2.9443707366526173,
1.697525250000001
],
[
-1.1102230246251565e-15,
5.346615997611427,
3.395050500000001
],
[
-1.1102230246251565e-15,
5.346615997611427,
9.000416365790982e-16
]
] |
[
[
3.894551998317195,
0,
1.103236791768937e-15
],
[
-1.9472759991585986,
5.346615997611427,
3.4842324069462975e-16
],
[
0,
0,
6.790101
]
] |
[
90,
90,
26,
26,
26,
26,
14,
14,
6,
6
] |
[
1,
1,
1
] | -0.484475
| 0
| 0
| 63
| 63
|
[
"C",
"Fe",
"Si",
"Th"
] |
mp-1079576
|
mp-1079576
|
Y2InNi2
|
# generated using pymatgen
data_Y2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46143000
_cell_length_b 7.46143000
_cell_length_c 3.69556500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2InNi2
_chemical_formula_sum 'Y4 In2 Ni4'
_cell_volume 205.74295981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67421200 0.17421200 0.50000000 1
Y Y1 1 0.32578800 0.82578800 0.50000000 1
Y Y2 1 0.17421200 0.32578800 0.50000000 1
Y Y3 1 0.82578800 0.67421200 0.50000000 1
In In4 1 0.50000000 0.50000000 0.00000000 1
In In5 1 0.00000000 0.00000000 0.00000000 1
Ni Ni6 1 0.12031500 0.62031500 0.00000000 1
Ni Ni7 1 0.87968500 0.37968500 0.00000000 1
Ni Ni8 1 0.62031500 0.87968500 0.00000000 1
Ni Ni9 1 0.37968500 0.12031500 0.00000000 1
|
# generated using pymatgen
data_Y2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46143000
_cell_length_b 7.46143000
_cell_length_c 3.69556500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2InNi2
_chemical_formula_sum 'Y4 In2 Ni4'
_cell_volume 205.74295981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17421200 0.67421200 0.50000000 1.0
Y Y1 1 0.82578800 0.32578800 0.50000000 1.0
Y Y2 1 0.32578800 0.17421200 0.50000000 1.0
Y Y3 1 0.67421200 0.82578800 0.50000000 1.0
In In4 1 0.50000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.62031500 0.12031500 0.00000000 1.0
Ni Ni7 1 0.37968500 0.87968500 0.00000000 1.0
Ni Ni8 1 0.87968500 0.62031500 0.00000000 1.0
Ni Ni9 1 0.12031500 0.37968500 0.00000000 1.0
|
[
[
1.8477824999999999,
5.03058564316,
1.2998706431600002
],
[
1.8477824999999997,
2.43084435684,
6.16155935684
],
[
1.8477825,
1.2998706431599998,
2.43084435684
],
[
1.8477824999999997,
6.16155935684,
5.030585643160001
],
[
-2.2844040916405075e-16,
3.7307149999999996,
3.730715
],
[
0,
0,
0
],
[
-5.496961565714544e-17,
0.8977219504499999,
4.6284369504499985
],
[
-4.0191120267095625e-16,
6.563708049550001,
2.8329930495499998
],
[
-2.8341002482119634e-16,
4.6284369504499985,
6.563708049550001
],
[
-1.7347079350690523e-16,
2.8329930495499998,
0.8977219504500001
]
] |
[
[
3.695565,
0,
2.2628809241454943e-16
],
[
-4.568808183281018e-16,
7.46143,
4.568808183281018e-16
],
[
0,
0,
7.46143
]
] |
[
39,
39,
39,
39,
49,
49,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.500988
| 0
| 0.018787
| 127
| 127
|
[
"In",
"Ni",
"Y"
] |
mp-8919
|
mp-8919
|
ErPPd
|
# generated using pymatgen
data_ErPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98552900
_cell_length_b 6.88349900
_cell_length_c 7.74532600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErPPd
_chemical_formula_sum 'Er4 P4 Pd4'
_cell_volume 212.48825455
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.03139700 0.18723300 1
Er Er1 1 0.75000000 0.96860300 0.81276700 1
Er Er2 1 0.25000000 0.53139700 0.31276700 1
Er Er3 1 0.75000000 0.46860300 0.68723300 1
P P4 1 0.25000000 0.74916900 0.62326500 1
P P5 1 0.75000000 0.25083100 0.37673500 1
P P6 1 0.25000000 0.24916900 0.87673500 1
P P7 1 0.75000000 0.75083100 0.12326500 1
Pd Pd8 1 0.75000000 0.35255700 0.06113100 1
Pd Pd9 1 0.25000000 0.64744300 0.93886900 1
Pd Pd10 1 0.75000000 0.85255700 0.43886900 1
Pd Pd11 1 0.25000000 0.14744300 0.56113100 1
|
# generated using pymatgen
data_ErPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98552900
_cell_length_b 6.88349900
_cell_length_c 7.74532600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErPPd
_chemical_formula_sum 'Er4 P4 Pd4'
_cell_volume 212.48825455
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.03139700 0.81276700 1.0
Er Er1 1 0.75000000 0.96860300 0.18723300 1.0
Er Er2 1 0.25000000 0.53139700 0.68723300 1.0
Er Er3 1 0.75000000 0.46860300 0.31276700 1.0
P P4 1 0.25000000 0.74916900 0.37673500 1.0
P P5 1 0.75000000 0.25083100 0.62326500 1.0
P P6 1 0.25000000 0.24916900 0.12326500 1.0
P P7 1 0.75000000 0.75083100 0.87673500 1.0
Pd Pd8 1 0.75000000 0.35255700 0.93886900 1.0
Pd Pd9 1 0.25000000 0.64744300 0.06113100 1.0
Pd Pd10 1 0.75000000 0.85255700 0.56113100 1.0
Pd Pd11 1 0.25000000 0.14744300 0.43886900 1.0
|
[
[
0.99638225,
0.216121218103,
1.4501806229580003
],
[
2.9891467499999997,
6.667377781897,
6.295145377042001
],
[
0.9963822499999998,
3.6578707181029997,
2.4224823770420008
],
[
2.98914675,
3.225628281897,
5.3228436229580005
],
[
0.9963822499999997,
5.156904062331,
4.82739060939
],
[
2.98914675,
1.7265949376690002,
2.9179353906100003
],
[
0.9963822499999999,
1.7151545623309998,
6.7905983906100005
],
[
2.9891467499999997,
5.168344437669,
0.9547276093900006
],
[
2.98914675,
2.426825756943,
0.4734795237060003
],
[
0.9963822499999998,
4.456673243057,
7.271846476294001
],
[
2.9891467499999997,
5.868575256943,
3.399183476294001
],
[
0.9963822499999999,
1.014923743057,
4.346142523706001
]
] |
[
[
3.985529,
0,
2.4404326663794757e-16
],
[
-4.214927508642003e-16,
6.883499,
4.214927508642003e-16
],
[
0,
0,
7.745326
]
] |
[
68,
68,
68,
68,
15,
15,
15,
15,
46,
46,
46,
46
] |
[
1,
1,
1
] | -1.273928
| 0
| 0
| 62
| 62
|
[
"Er",
"P",
"Pd"
] |
mp-1104951
|
mp-1104951
|
Ca2Ni10H
|
# generated using pymatgen
data_Ca2Ni10H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92988559
_cell_length_b 4.94867853
_cell_length_c 7.87086805
_cell_angle_alpha 90.00318039
_cell_angle_beta 89.98768243
_cell_angle_gamma 120.06248269
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Ni10H
_chemical_formula_sum 'Ca2 Ni10 H1'
_cell_volume 166.19025447
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00154500 0.00079300 0.00859000 1
Ca Ca1 1 0.00144400 0.00075800 0.49087200 1
Ni Ni2 1 0.32897600 0.66442200 0.00072000 1
Ni Ni3 1 0.66903800 0.33463500 0.00089300 1
Ni Ni4 1 0.00410500 0.50216300 0.74949600 1
Ni Ni5 1 0.50050200 0.00470900 0.74949400 1
Ni Ni6 1 0.50017800 0.49544900 0.74950600 1
Ni Ni7 1 0.32886900 0.66438200 0.49817900 1
Ni Ni8 1 0.66901400 0.33458900 0.49801000 1
Ni Ni9 1 0.00079300 0.50042100 0.24941900 1
Ni Ni10 1 0.50105100 0.00023800 0.24942000 1
Ni Ni11 1 0.50105500 0.50084600 0.24943000 1
H H12 1 0.72143000 0.86049500 0.74997000 1
|
# generated using pymatgen
data_Ca2Ni10H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94867853
_cell_length_b 8.53343633
_cell_length_c 7.87086805
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Ni10H
_chemical_formula_sum 'Ca4 Ni20 H2'
_cell_volume 332.38072199
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50055250 0.75862000 1.0
Ca Ca1 1 0.50000000 0.50055250 0.24138000 1.0
Ca Ca2 1 0.00000000 0.00055250 0.75862000 1.0
Ca Ca3 1 0.00000000 0.00055250 0.24138000 1.0
Ni Ni4 1 0.50000000 0.16426800 0.75075000 1.0
Ni Ni5 1 0.50000000 0.83429900 0.75092300 1.0
Ni Ni6 1 0.50000000 0.00183250 0.50000000 1.0
Ni Ni7 1 0.74532200 0.75003100 0.50000000 1.0
Ni Ni8 1 0.25467800 0.75003100 0.50000000 1.0
Ni Ni9 1 0.50000000 0.16426800 0.24925000 1.0
Ni Ni10 1 0.50000000 0.83429900 0.24907700 1.0
Ni Ni11 1 0.50000000 0.00017650 0.00000000 1.0
Ni Ni12 1 0.75006750 0.75030550 0.00000000 1.0
Ni Ni13 1 0.24993250 0.75030550 0.00000000 1.0
Ni Ni14 1 0.00000000 0.66426800 0.75075000 1.0
Ni Ni15 1 0.00000000 0.33429900 0.75092300 1.0
Ni Ni16 1 0.00000000 0.50183250 0.50000000 1.0
Ni Ni17 1 0.24532200 0.25003100 0.50000000 1.0
Ni Ni18 1 0.75467800 0.25003100 0.50000000 1.0
Ni Ni19 1 0.00000000 0.66426800 0.24925000 1.0
Ni Ni20 1 0.00000000 0.33429900 0.24907700 1.0
Ni Ni21 1 0.00000000 0.50017650 0.00000000 1.0
Ni Ni22 1 0.25006750 0.25030550 0.00000000 1.0
Ni Ni23 1 0.74993250 0.25030550 0.00000000 1.0
H H24 1 0.50000000 0.36049500 0.50000000 1.0
H H25 1 0.00000000 0.86049500 0.50000000 1.0
|
[
[
0.005650816981216886,
0.003396403479891508,
0.06761217616704703
],
[
0.0052396639488598105,
0.0032464991648899913,
3.86359006362781
],
[
4.904589735265328,
2.845706422341079,
0.006893011654572994
],
[
2.468716722795629,
1.4332351557295018,
0.007645834903230206
],
[
3.7052548295242476,
2.150754300974476,
5.900110367572773
],
[
2.455743875632544,
0.020168554838346925,
5.899697535480932
],
[
1.2375965140920553,
2.1219983703767564,
5.899656839854623
],
[
4.9041613979773615,
2.8455351031239347,
3.9223270585246253
],
[
2.4687124400708718,
1.4330381386297855,
3.9203881345148432
],
[
3.6932454867722213,
2.143293349067829,
1.964067254065973
],
[
2.469534042948883,
0.0010193493420103139,
1.9636828762466652
],
[
1.2285407988625185,
2.1451136157499904,
1.963624075844167
],
[
6.353275797988331,
3.685483243920862,
5.904502975740935
]
] |
[
[
4.929885476076936,
0,
0.0010598374067879261
],
[
2.4508740267427873,
4.282980428614764,
0.0007851447883159343
],
[
0,
0,
7.87086805
]
] |
[
20,
20,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
1
] |
[
1,
1,
1
] | -0.112436
| 0
| 0.045436
| 38
| 38
|
[
"Ca",
"H",
"Ni"
] |
mp-1523148
|
mp-1523148
|
Ba2LaSbO6
|
# generated using pymatgen
data_Ba2LaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17694841
_cell_length_b 6.17694841
_cell_length_c 6.17694841
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LaSbO6
_chemical_formula_sum 'Ba2 La1 Sb1 O6'
_cell_volume 166.65061672
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La2 1 -0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73083529 0.26916471 0.26916471 1
O O5 1 0.26916471 0.73083529 0.73083529 1
O O6 1 0.73083529 0.26916471 0.73083529 1
O O7 1 0.26916471 0.73083529 0.26916471 1
O O8 1 0.73083529 0.73083529 0.26916471 1
O O9 1 0.26916471 0.26916471 0.73083529 1
|
# generated using pymatgen
data_Ba2LaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73552422
_cell_length_b 8.73552422
_cell_length_c 8.73552422
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LaSbO6
_chemical_formula_sum 'Ba8 La4 Sb4 O24'
_cell_volume 666.60246586
_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
La La8 1 0.00000000 0.00000000 0.00000000 1.0
La La9 1 0.00000000 0.50000000 0.50000000 1.0
La La10 1 0.50000000 0.00000000 0.50000000 1.0
La La11 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.26916471 0.00000000 1.0
O O17 1 0.00000000 0.73083529 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.23083529 1.0
O O19 1 0.00000000 0.50000000 0.76916471 1.0
O O20 1 0.73083529 0.00000000 0.00000000 1.0
O O21 1 0.76916471 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.76916471 0.50000000 1.0
O O23 1 0.00000000 0.23083529 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.73083529 1.0
O O25 1 0.00000000 0.00000000 0.26916471 1.0
O O26 1 0.73083529 0.50000000 0.50000000 1.0
O O27 1 0.76916471 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.26916471 0.50000000 1.0
O O29 1 0.50000000 0.73083529 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.73083529 1.0
O O31 1 0.50000000 0.50000000 0.26916471 1.0
O O32 1 0.23083529 0.00000000 0.50000000 1.0
O O33 1 0.26916471 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.76916471 0.00000000 1.0
O O35 1 0.50000000 0.23083529 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.23083529 1.0
O O37 1 0.50000000 0.00000000 0.76916471 1.0
O O38 1 0.23083529 0.50000000 0.00000000 1.0
O O39 1 0.26916471 0.00000000 0.00000000 1.0
|
[
[
5.349394240925895,
3.7825929429989635,
9.265422615
],
[
1.7831314136419647,
1.260864314332987,
3.0884742050000003
],
[
0,
0,
0
],
[
3.56626282728393,
2.521728628665975,
6.17694841
],
[
2.743043513331624,
3.6859365472648005,
4.751090732462612
],
[
4.389482141236235,
1.3575207100671502,
7.602806087537389
],
[
4.389482141236235,
1.3575207100671496,
4.751090732462612
],
[
2.7430435133316244,
3.6859365472648014,
7.602806087537389
],
[
5.212701455188543,
3.685936547264801,
6.1769484100000005
],
[
1.9198241993793175,
1.3575207100671496,
6.17694841
]
] |
[
[
5.349394240925895,
0,
3.0884742050000007
],
[
1.7831314136419651,
5.043457257331952,
3.0884742050000003
],
[
0,
0,
6.17694841
]
] |
[
56,
56,
57,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.023844
| 3.8803
| 0.008063
| 225
| 225
|
[
"Ba",
"La",
"O",
"Sb"
] |
mp-18798
|
mp-18798
|
Sr2Mn2O5
|
# generated using pymatgen
data_Sr2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84969000
_cell_length_b 5.63337600
_cell_length_c 11.05635600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Mn2O5
_chemical_formula_sum 'Sr4 Mn4 O10'
_cell_volume 239.77644234
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.21758500 0.86684400 1
Sr Sr1 1 0.00000000 0.78241400 0.13315600 1
Sr Sr2 1 0.00000000 0.71758600 0.63315600 1
Sr Sr3 1 0.00000000 0.28241500 0.36684500 1
Mn Mn4 1 0.49999900 0.24277300 0.62383600 1
Mn Mn5 1 0.49999900 0.75722800 0.37616400 1
Mn Mn6 1 0.49999900 0.74277300 0.87616300 1
Mn Mn7 1 0.49999900 0.25722700 0.12383700 1
O O8 1 0.49999900 0.50000000 0.50000000 1
O O9 1 0.49999900 0.00000000 0.00000000 1
O O10 1 0.49999900 0.97298500 0.73050700 1
O O11 1 0.49999900 0.02701600 0.26949300 1
O O12 1 0.49999900 0.47298300 0.76949300 1
O O13 1 0.49999900 0.52701600 0.23050700 1
O O14 1 0.00000000 0.20162300 0.59792800 1
O O15 1 0.00000000 0.79837600 0.40207200 1
O O16 1 0.00000000 0.29837600 0.09792800 1
O O17 1 0.00000000 0.70162300 0.90207200 1
|
# generated using pymatgen
data_Sr2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84969000
_cell_length_b 5.63337600
_cell_length_c 11.05635600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Mn2O5
_chemical_formula_sum 'Sr4 Mn4 O10'
_cell_volume 239.77644234
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.71758550 0.86684400 1.0
Sr Sr1 1 0.00000000 0.28241450 0.13315600 1.0
Sr Sr2 1 0.00000000 0.21758550 0.63315600 1.0
Sr Sr3 1 0.00000000 0.78241450 0.36684400 1.0
Mn Mn4 1 0.50000000 0.74277350 0.62383600 1.0
Mn Mn5 1 0.50000000 0.25722650 0.37616400 1.0
Mn Mn6 1 0.50000000 0.24277350 0.87616400 1.0
Mn Mn7 1 0.50000000 0.75722650 0.12383600 1.0
O O8 1 0.50000000 0.00000000 0.50000000 1.0
O O9 1 0.50000000 0.50000000 0.00000000 1.0
O O10 1 0.50000000 0.47298550 0.73050700 1.0
O O11 1 0.50000000 0.52701450 0.26949300 1.0
O O12 1 0.50000000 0.97298550 0.76949300 1.0
O O13 1 0.50000000 0.02701450 0.23050700 1.0
O O14 1 0.00000000 0.70162350 0.59792800 1.0
O O15 1 0.00000000 0.29837650 0.40207200 1.0
O O16 1 0.00000000 0.79837650 0.09792800 1.0
O O17 1 0.00000000 0.20162350 0.90207200 1.0
|
[
[
-7.50548130763984e-17,
1.2257381169600001,
9.584135860463999
],
[
-2.698896363184833e-16,
4.407632249664,
1.4722201395360002
],
[
-2.4752755519103075e-16,
4.042431750336,
7.000398139536
],
[
-9.741758409343961e-17,
1.5909498830400002,
4.0559689168199995
],
[
1.92484115031,
1.367631591648,
6.897352901615999
],
[
1.9248411503099998,
4.265750041728,
4.159003098384
],
[
1.9248411503099998,
4.184319591648,
9.687170042028
],
[
1.92484115031,
1.449056408352,
1.369185957972
],
[
1.9248411503099998,
2.816688,
5.528178
],
[
1.92484115031,
0,
1.1786252767971254e-16
],
[
1.9248411503099996,
5.48119034736,
8.076745452492
],
[
1.92484115031,
0.152191286016,
2.979610547508
],
[
1.9248411503099998,
2.664491080608,
8.507788547508
],
[
1.9248411503099998,
2.9688792860160005,
2.548567452492
],
[
-6.95488042691485e-17,
1.135818169248,
6.610904830368
],
[
-2.753956451257332e-16,
4.497552197376,
4.445451169631999
],
[
-1.0292324795589516e-16,
1.680864197376,
1.082726830368
],
[
-2.420212014389865e-16,
3.952506169248,
9.973629169632
]
] |
[
[
3.84969,
0,
2.357255268104787e-16
],
[
-3.44944794339676e-16,
5.633376,
3.44944794339676e-16
],
[
0,
0,
11.056356
]
] |
[
38,
38,
38,
38,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.571955
| 0
| 0
| 55
| 55
|
[
"Mn",
"O",
"Sr"
] |
mp-600216
|
mp-600216
|
U2Se3
|
# generated using pymatgen
data_U2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98649000
_cell_length_b 10.99466800
_cell_length_c 11.06962300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Se3
_chemical_formula_sum 'U8 Se12'
_cell_volume 485.18305981
_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 0.75000000 0.81599900 0.48685300 1
U U1 1 0.75000000 0.49064600 0.31027800 1
U U2 1 0.25000000 0.99064600 0.18972200 1
U U3 1 0.75000000 0.00935400 0.81027800 1
U U4 1 0.25000000 0.31599900 0.01314700 1
U U5 1 0.75000000 0.68400100 0.98685300 1
U U6 1 0.25000000 0.50935400 0.68972200 1
U U7 1 0.25000000 0.18400100 0.51314700 1
Se Se8 1 0.25000000 0.55492100 0.12494500 1
Se Se9 1 0.75000000 0.37139000 0.55158600 1
Se Se10 1 0.25000000 0.62861000 0.44841400 1
Se Se11 1 0.25000000 0.29515000 0.27467200 1
Se Se12 1 0.25000000 0.20485000 0.77467200 1
Se Se13 1 0.75000000 0.12861000 0.05158600 1
Se Se14 1 0.75000000 0.70485000 0.72532800 1
Se Se15 1 0.25000000 0.87139000 0.94841400 1
Se Se16 1 0.75000000 0.79515000 0.22532800 1
Se Se17 1 0.75000000 0.05492100 0.37505500 1
Se Se18 1 0.75000000 0.44507900 0.87505500 1
Se Se19 1 0.25000000 0.94507900 0.62494500 1
|
# generated using pymatgen
data_U2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98649000
_cell_length_b 10.99466800
_cell_length_c 11.06962300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Se3
_chemical_formula_sum 'U8 Se12'
_cell_volume 485.18305981
_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 0.75000000 0.81599900 0.48685300 1.0
U U1 1 0.75000000 0.49064600 0.31027800 1.0
U U2 1 0.25000000 0.99064600 0.18972200 1.0
U U3 1 0.75000000 0.00935400 0.81027800 1.0
U U4 1 0.25000000 0.31599900 0.01314700 1.0
U U5 1 0.75000000 0.68400100 0.98685300 1.0
U U6 1 0.25000000 0.50935400 0.68972200 1.0
U U7 1 0.25000000 0.18400100 0.51314700 1.0
Se Se8 1 0.25000000 0.55492100 0.12494500 1.0
Se Se9 1 0.75000000 0.37139000 0.55158600 1.0
Se Se10 1 0.25000000 0.62861000 0.44841400 1.0
Se Se11 1 0.25000000 0.29515000 0.27467200 1.0
Se Se12 1 0.25000000 0.20485000 0.77467200 1.0
Se Se13 1 0.75000000 0.12861000 0.05158600 1.0
Se Se14 1 0.75000000 0.70485000 0.72532800 1.0
Se Se15 1 0.25000000 0.87139000 0.94841400 1.0
Se Se16 1 0.75000000 0.79515000 0.22532800 1.0
Se Se17 1 0.75000000 0.05492100 0.37505500 1.0
Se Se18 1 0.75000000 0.44507900 0.87505500 1.0
Se Se19 1 0.25000000 0.94507900 0.62494500 1.0
|
[
[
2.9898674999999995,
8.971638093332,
5.3892791664190005
],
[
2.9898674999999995,
5.394489875528,
3.4346604851940006
],
[
0.9966224999999993,
10.891823875528,
2.1001510148060007
],
[
2.9898675,
0.102844124472,
8.969471985194001
],
[
0.9966224999999997,
3.474304093332,
0.1455323335810003
],
[
2.9898674999999995,
7.520363906668,
10.924090666419
],
[
0.9966224999999996,
5.600178124472,
7.634962514805999
],
[
0.9966224999999999,
2.023029906668,
5.680343833581
],
[
0.9966224999999996,
6.101172161228001,
1.3830940457350005
],
[
2.9898674999999995,
4.0833097485200005,
6.1058490720780005
],
[
0.9966224999999995,
6.91135825148,
4.963773927922
],
[
0.9966224999999997,
3.2450762602000003,
3.0405154886560006
],
[
0.9966224999999999,
2.2522577398,
8.575326988656
],
[
2.9898675,
1.41402425148,
0.5710375720780003
],
[
2.9898674999999995,
7.7495917398000005,
8.029107511344
],
[
0.9966224999999994,
9.58064374852,
10.498585427922
],
[
2.9898674999999995,
8.742410260200002,
2.4942960113440007
],
[
2.9898675,
0.603838161228,
4.151717454265
],
[
2.9898674999999995,
4.893495838772,
9.686528954265
],
[
0.9966224999999993,
10.390829838772001,
6.9179055457350005
]
] |
[
[
3.98649,
0,
2.441021109166466e-16
],
[
-6.7322924869439165e-16,
10.994668,
6.7322924869439165e-16
],
[
0,
0,
11.069623
]
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.459531
| 0
| 0
| 62
| 62
|
[
"Se",
"U"
] |
mp-861738
|
mp-861738
|
CaMgPb
|
# generated using pymatgen
data_CaMgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76715300
_cell_length_b 7.96810900
_cell_length_c 8.94531300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMgPb
_chemical_formula_sum 'Ca4 Mg4 Pb4'
_cell_volume 339.78945617
_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 0.98060100 0.18436500 1
Ca Ca1 1 0.75000000 0.48060100 0.31563500 1
Ca Ca2 1 0.25000000 0.51939900 0.68436500 1
Ca Ca3 1 0.25000000 0.01939900 0.81563500 1
Mg Mg4 1 0.25000000 0.64351800 0.06196800 1
Mg Mg5 1 0.25000000 0.14351800 0.43803200 1
Mg Mg6 1 0.75000000 0.85648200 0.56196800 1
Mg Mg7 1 0.75000000 0.35648200 0.93803200 1
Pb Pb8 1 0.25000000 0.26310600 0.11676200 1
Pb Pb9 1 0.25000000 0.76310600 0.38323800 1
Pb Pb10 1 0.75000000 0.23689400 0.61676200 1
Pb Pb11 1 0.75000000 0.73689400 0.88323800 1
|
# generated using pymatgen
data_CaMgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76715300
_cell_length_b 7.96810900
_cell_length_c 8.94531300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMgPb
_chemical_formula_sum 'Ca4 Mg4 Pb4'
_cell_volume 339.78945617
_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 0.98060100 0.81563500 1.0
Ca Ca1 1 0.75000000 0.48060100 0.68436500 1.0
Ca Ca2 1 0.25000000 0.51939900 0.31563500 1.0
Ca Ca3 1 0.25000000 0.01939900 0.18436500 1.0
Mg Mg4 1 0.25000000 0.64351800 0.93803200 1.0
Mg Mg5 1 0.25000000 0.14351800 0.56196800 1.0
Mg Mg6 1 0.75000000 0.85648200 0.43803200 1.0
Mg Mg7 1 0.75000000 0.35648200 0.06196800 1.0
Pb Pb8 1 0.25000000 0.26310600 0.88323800 1.0
Pb Pb9 1 0.25000000 0.76310600 0.61676200 1.0
Pb Pb10 1 0.75000000 0.23689400 0.38323800 1.0
Pb Pb11 1 0.75000000 0.73689400 0.11676200 1.0
|
[
[
3.57536475,
7.813535653509,
1.6492026312450008
],
[
3.57536475,
3.829481153509,
2.8234538687550006
],
[
1.1917882499999999,
4.1386278464910005,
6.121859131245
],
[
1.19178825,
0.154573346491,
7.296110368755
],
[
1.1917882499999999,
5.1276215674620005,
0.5543231559840004
],
[
1.19178825,
1.143567067462,
3.918333344016
],
[
3.57536475,
6.824541932538,
5.026979655984001
],
[
3.5753647500000003,
2.840487432538,
8.390989844016001
],
[
1.1917882499999999,
2.096457286554,
1.0444726365060002
],
[
1.1917882499999997,
6.080511786553999,
3.428183863494001
],
[
3.5753647500000003,
1.887597213446,
5.517129136506001
],
[
3.57536475,
5.871651713446001,
7.900840363494001
]
] |
[
[
4.767153,
0,
2.9190393312478514e-16
],
[
-4.879059591053608e-16,
7.968109,
4.879059591053608e-16
],
[
0,
0,
8.945313
]
] |
[
20,
20,
20,
20,
12,
12,
12,
12,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.433652
| 0
| 0
| 62
| 62
|
[
"Ca",
"Mg",
"Pb"
] |
mp-1226559
|
mp-1226559
|
Co3Ni
|
# generated using pymatgen
data_Co3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50436860
_cell_length_b 2.50436860
_cell_length_c 8.11916600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001582
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3Ni
_chemical_formula_sum 'Co3 Ni1'
_cell_volume 44.09998917
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Co Co1 1 0.00000000 0.00000000 0.25306500 1
Co Co2 1 0.00000000 0.00000000 0.74693500 1
Ni Ni3 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_Co3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50436860
_cell_length_b 2.50436860
_cell_length_c 8.11916600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3Ni
_chemical_formula_sum 'Co3 Ni1'
_cell_volume 44.09999623
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Co Co1 1 0.00000000 0.00000000 0.25306500 1.0
Co Co2 1 0.00000000 0.00000000 0.74693500 1.0
Ni Ni3 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
1.2521840005786598,
0.7229490003036775,
4.059583000000001
],
[
0,
0,
6.06448925621
],
[
0,
0,
2.05467674379
],
[
1.2521840005786598,
0.7229490003036775,
8.119166
]
] |
[
[
2.5043680011573195,
0,
7.094297162290857e-16
],
[
-1.2521840005786602,
2.168847000911033,
1.533483494937569e-16
],
[
0,
0,
8.119166
]
] |
[
27,
27,
27,
28
] |
[
1,
1,
1
] | -0.002511
| 0
| 0.023278
| 187
| 187
|
[
"Co",
"Ni"
] |
mp-7497
|
mp-7497
|
ThSi2
|
# generated using pymatgen
data_ThSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12467893
_cell_length_b 4.12467893
_cell_length_c 4.16838200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001486
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSi2
_chemical_formula_sum 'Th1 Si2'
_cell_volume 61.41555405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.66666700 0.33333300 0.50000000 1
Si Si2 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_ThSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12467893
_cell_length_b 4.12467893
_cell_length_c 4.16838200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSi2
_chemical_formula_sum 'Th1 Si2'
_cell_volume 61.41556336
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.66666667 0.33333333 0.50000000 1.0
Si Si2 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-2.266586179322773e-16,
2.3813846688495786,
2.0841910000000006
],
[
2.062339001780347,
1.1906923344247888,
2.084191000000001
]
] |
[
[
4.124678003560693,
0,
1.168426183472306e-15
],
[
-2.062339001780347,
3.572077003274367,
2.5256374245675146e-16
],
[
0,
0,
4.168382
]
] |
[
90,
14,
14
] |
[
1,
1,
1
] | -0.572593
| 0
| 0
| 191
| 191
|
[
"Th",
"Si"
] |
mp-23003
|
mp-23003
|
Ce2BiO2
|
# generated using pymatgen
data_Ce2BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11814555
_cell_length_b 7.11814555
_cell_length_c 7.11814555
_cell_angle_alpha 147.08534324
_cell_angle_beta 147.08534324
_cell_angle_gamma 47.23743422
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2BiO2
_chemical_formula_sum 'Ce2 Bi1 O2'
_cell_volume 106.08714035
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65850200 0.65850200 0.00000000 1
Ce Ce1 1 0.34149800 0.34149800 0.00000000 1
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Ce2BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03315800
_cell_length_b 4.03315800
_cell_length_c 13.04374399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2BiO2
_chemical_formula_sum 'Ce4 Bi2 O4'
_cell_volume 212.17428046
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84149800 1.0
Ce Ce1 1 0.00000000 0.00000000 0.65850200 1.0
Ce Ce2 1 0.00000000 0.00000000 0.34149800 1.0
Ce Ce3 1 0.50000000 0.50000000 0.15850200 1.0
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.75000000 1.0
O O7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.00000000 0.50000000 0.25000000 1.0
O O9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
2.3247727447252284,
2.5373191582822328,
0.7516739478319922
],
[
1.2056231306483138,
1.3158493336619572,
4.081274800791236
],
[
0,
0,
0
],
[
2.8165607275172957,
0.9632921229860473,
2.4164743742726853
],
[
0.7138351478562457,
2.889876368958142,
2.4164743743505417
]
] |
[
[
3.8679235173478212,
0,
-1.142598400766243
],
[
-0.33752764197427954,
3.853168491944189,
-1.1425984006105305
],
[
0,
0,
7.11814555
]
] |
[
58,
58,
83,
8,
8
] |
[
1,
1,
1
] | -2.871467
| 0
| 0
| 139
| 139
|
[
"Bi",
"Ce",
"O"
] |
mp-983587
|
mp-983587
|
Ac2NiGe
|
# generated using pymatgen
data_Ac2NiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38514847
_cell_length_b 5.38514847
_cell_length_c 5.38514847
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2NiGe
_chemical_formula_sum 'Ac2 Ni1 Ge1'
_cell_volume 110.42770493
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.75000000 0.75000000 0.75000000 1
Ac Ac1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ac2NiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61575000
_cell_length_b 7.61575000
_cell_length_c 7.61575000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2NiGe
_chemical_formula_sum 'Ac8 Ni4 Ge4'
_cell_volume 441.71082002
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac1 1 0.75000000 0.25000000 0.75000000 1.0
Ac Ac2 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac3 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac4 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac5 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac6 1 0.25000000 0.75000000 0.25000000 1.0
Ac Ac7 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge12 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.5545584593903006,
1.0992388283857937,
2.692574235000001
],
[
4.663675378170902,
3.2977164851573812,
8.077722705000001
],
[
0,
0,
0
],
[
3.109116918780602,
2.1984776567715874,
5.385148470000001
]
] |
[
[
4.663675378170901,
0,
2.6925742350000004
],
[
1.5545584593903006,
4.396955313543175,
2.6925742350000004
],
[
0,
0,
5.38514847
]
] |
[
89,
89,
28,
32
] |
[
1,
1,
1
] | -0.338385
| 0
| 0
| 225
| 225
|
[
"Ac",
"Ni",
"Ge"
] |
mp-1215390
|
mp-1215390
|
Zr4Br4O
|
# generated using pymatgen
data_Zr4Br4O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.71743879
_cell_length_b 19.71743879
_cell_length_c 19.71743841
_cell_angle_alpha 10.51248496
_cell_angle_beta 10.51248496
_cell_angle_gamma 10.51248617
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4Br4O
_chemical_formula_sum 'Zr4 Br4 O1'
_cell_volume 221.60800216
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.89689300 0.89689300 0.89689300 1
Zr Zr1 1 0.39531100 0.39531100 0.39531100 1
Zr Zr2 1 0.60326100 0.60326100 0.60326100 1
Zr Zr3 1 0.10416200 0.10416200 0.10416200 1
Br Br4 1 0.30172400 0.30172400 0.30172400 1
Br Br5 1 0.80441100 0.80441100 0.80441100 1
Br Br6 1 0.19841900 0.19841900 0.19841900 1
Br Br7 1 0.69639900 0.69639900 0.69639900 1
O O8 1 0.43192100 0.43192100 0.43192100 1
|
# generated using pymatgen
data_Zr4Br4O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61263378
_cell_length_b 3.61263378
_cell_length_c 58.82043115
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4Br4O
_chemical_formula_sum 'Zr12 Br12 O3'
_cell_volume 664.82403430
_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
Zr Zr0 1 0.66666667 0.33333333 0.23022633 1.0
Zr Zr1 1 0.33333333 0.66666667 0.06197767 1.0
Zr Zr2 1 0.33333333 0.66666667 0.26992767 1.0
Zr Zr3 1 0.00000000 0.00000000 0.10416200 1.0
Zr Zr4 1 0.33333333 0.66666667 0.56355967 1.0
Zr Zr5 1 0.00000000 0.00000000 0.39531100 1.0
Zr Zr6 1 0.00000000 0.00000000 0.60326100 1.0
Zr Zr7 1 0.66666667 0.33333333 0.43749533 1.0
Zr Zr8 1 0.00000000 0.00000000 0.89689300 1.0
Zr Zr9 1 0.66666667 0.33333333 0.72864433 1.0
Zr Zr10 1 0.66666667 0.33333333 0.93659433 1.0
Zr Zr11 1 0.33333333 0.66666667 0.77082867 1.0
Br Br12 1 0.00000000 0.00000000 0.30172400 1.0
Br Br13 1 0.66666667 0.33333333 0.13774433 1.0
Br Br14 1 0.00000000 0.00000000 0.19841900 1.0
Br Br15 1 0.66666667 0.33333333 0.02973233 1.0
Br Br16 1 0.66666667 0.33333333 0.63505733 1.0
Br Br17 1 0.33333333 0.66666667 0.47107767 1.0
Br Br18 1 0.66666667 0.33333333 0.53175233 1.0
Br Br19 1 0.33333333 0.66666667 0.36306567 1.0
Br Br20 1 0.33333333 0.66666667 0.96839067 1.0
Br Br21 1 0.00000000 0.00000000 0.80441100 1.0
Br Br22 1 0.33333333 0.66666667 0.86508567 1.0
Br Br23 1 0.00000000 0.00000000 0.69639900 1.0
O O24 1 0.33333333 0.66666667 0.09858767 1.0
O O25 1 0.00000000 0.00000000 0.43192100 1.0
O O26 1 0.66666667 0.33333333 0.76525433 1.0
|
[
[
4.82612710409232,
2.802087833329483,
6.6926773253419585
],
[
2.127144633357423,
1.23503711533183,
16.31297496578966
],
[
3.2461110332468173,
1.884717918884613,
4.149894528910742
],
[
0.5604894356589518,
0.32542463024604457,
13.624960485180662
],
[
1.6235586344805357,
0.942651073677133,
2.069478411265432
],
[
4.328487043526939,
2.5131540508136454,
12.101987279482072
],
[
1.0676806641002818,
0.6199038968989642,
8.11183005604435
],
[
3.747280990221562,
2.175701187368859,
18.41965327682838
],
[
2.3241408338861596,
1.349414678294405,
14.171641112487729
]
] |
[
[
3.5974422906488144,
0,
0.33095339071793056
],
[
1.7834973577733721,
3.1242164152574308,
0.3309533907179306
],
[
0,
0,
19.71743841
]
] |
[
40,
40,
40,
40,
35,
35,
35,
35,
8
] |
[
1,
1,
1
] | -1.759242
| 0.0056
| 0
| 160
| 160
|
[
"Br",
"O",
"Zr"
] |
mp-1209801
|
mp-1209801
|
Pr3Ge5
|
# generated using pymatgen
data_Pr3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.50345313
_cell_length_b 9.52897333
_cell_length_c 7.71891657
_cell_angle_alpha 82.95064215
_cell_angle_beta 55.29515719
_cell_angle_gamma 41.75420065
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Ge5
_chemical_formula_sum 'Pr6 Ge10'
_cell_volume 386.35560071
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12638100 0.03843600 0.49163300 1
Pr Pr1 1 0.49163300 0.34355000 0.12638100 1
Pr Pr2 1 0.21156400 0.12361900 0.90645000 1
Pr Pr3 1 0.90645000 0.75836700 0.21156400 1
Pr Pr4 1 0.55213100 0.44786900 0.55213100 1
Pr Pr5 1 0.80213100 0.69786900 0.80213100 1
Ge Ge6 1 0.79933300 0.52618800 0.47554000 1
Ge Ge7 1 0.47554000 0.19893800 0.79933300 1
Ge Ge8 1 0.72381200 0.45066700 0.05106200 1
Ge Ge9 1 0.05106200 0.77446000 0.72381200 1
Ge Ge10 1 0.33084600 0.30398400 0.58651300 1
Ge Ge11 1 0.58651300 0.77865700 0.33084600 1
Ge Ge12 1 0.94601600 0.91915400 0.47134300 1
Ge Ge13 1 0.47134300 0.66348700 0.94601600 1
Ge Ge14 1 0.99612200 0.00387800 0.99612200 1
Ge Ge15 1 0.24612200 0.25387800 0.24612200 1
|
# generated using pymatgen
data_Pr3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00892200
_cell_length_b 14.22039200
_cell_length_c 18.08585600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Ge5
_chemical_formula_sum 'Pr24 Ge40'
_cell_volume 1545.42240175
_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
Pr Pr0 1 0.51503450 0.19099300 0.33240850 1.0
Pr Pr1 1 0.48496550 0.19099300 0.66759150 1.0
Pr Pr2 1 0.26503450 0.44099300 0.41759150 1.0
Pr Pr3 1 0.73496550 0.44099300 0.58240850 1.0
Pr Pr4 1 0.75000000 0.44786900 0.25000000 1.0
Pr Pr5 1 0.00000000 0.19786900 0.50000000 1.0
Pr Pr6 1 0.51503450 0.69099300 0.83240850 1.0
Pr Pr7 1 0.48496550 0.69099300 0.16759150 1.0
Pr Pr8 1 0.26503450 0.94099300 0.91759150 1.0
Pr Pr9 1 0.73496550 0.94099300 0.08240850 1.0
Pr Pr10 1 0.75000000 0.94786900 0.75000000 1.0
Pr Pr11 1 0.00000000 0.69786900 0.00000000 1.0
Pr Pr12 1 0.01503450 0.69099300 0.33240850 1.0
Pr Pr13 1 0.98496550 0.69099300 0.66759150 1.0
Pr Pr14 1 0.76503450 0.94099300 0.41759150 1.0
Pr Pr15 1 0.23496550 0.94099300 0.58240850 1.0
Pr Pr16 1 0.25000000 0.94786900 0.25000000 1.0
Pr Pr17 1 0.50000000 0.69786900 0.50000000 1.0
Pr Pr18 1 0.01503450 0.19099300 0.83240850 1.0
Pr Pr19 1 0.98496550 0.19099300 0.16759150 1.0
Pr Pr20 1 0.76503450 0.44099300 0.91759150 1.0
Pr Pr21 1 0.23496550 0.44099300 0.08240850 1.0
Pr Pr22 1 0.25000000 0.44786900 0.75000000 1.0
Pr Pr23 1 0.50000000 0.19786900 0.00000000 1.0
Ge Ge24 1 0.75086400 0.36256350 0.41276050 1.0
Ge Ge25 1 0.24913600 0.36256350 0.58723950 1.0
Ge Ge26 1 0.00086400 0.11256350 0.33723950 1.0
Ge Ge27 1 0.99913600 0.11256350 0.66276050 1.0
Ge Ge28 1 0.69524850 0.04132050 0.56741500 1.0
Ge Ge29 1 0.30475150 0.04132050 0.43258500 1.0
Ge Ge30 1 0.94524850 0.29132050 0.68258500 1.0
Ge Ge31 1 0.05475150 0.29132050 0.31741500 1.0
Ge Ge32 1 0.75000000 0.00387800 0.25000000 1.0
Ge Ge33 1 0.50000000 0.25387800 0.50000000 1.0
Ge Ge34 1 0.75086400 0.86256350 0.91276050 1.0
Ge Ge35 1 0.24913600 0.86256350 0.08723950 1.0
Ge Ge36 1 0.00086400 0.61256350 0.83723950 1.0
Ge Ge37 1 0.99913600 0.61256350 0.16276050 1.0
Ge Ge38 1 0.69524850 0.54132050 0.06741500 1.0
Ge Ge39 1 0.30475150 0.54132050 0.93258500 1.0
Ge Ge40 1 0.94524850 0.79132050 0.18258500 1.0
Ge Ge41 1 0.05475150 0.79132050 0.81741500 1.0
Ge Ge42 1 0.75000000 0.50387800 0.75000000 1.0
Ge Ge43 1 0.50000000 0.75387800 0.00000000 1.0
Ge Ge44 1 0.25086400 0.86256350 0.41276050 1.0
Ge Ge45 1 0.74913600 0.86256350 0.58723950 1.0
Ge Ge46 1 0.50086400 0.61256350 0.33723950 1.0
Ge Ge47 1 0.49913600 0.61256350 0.66276050 1.0
Ge Ge48 1 0.19524850 0.54132050 0.56741500 1.0
Ge Ge49 1 0.80475150 0.54132050 0.43258500 1.0
Ge Ge50 1 0.44524850 0.79132050 0.68258500 1.0
Ge Ge51 1 0.55475150 0.79132050 0.31741500 1.0
Ge Ge52 1 0.25000000 0.50387800 0.25000000 1.0
Ge Ge53 1 0.00000000 0.75387800 0.50000000 1.0
Ge Ge54 1 0.25086400 0.36256350 0.91276050 1.0
Ge Ge55 1 0.74913600 0.36256350 0.08723950 1.0
Ge Ge56 1 0.50086400 0.11256350 0.83723950 1.0
Ge Ge57 1 0.49913600 0.11256350 0.16276050 1.0
Ge Ge58 1 0.19524850 0.04132050 0.06741500 1.0
Ge Ge59 1 0.80475150 0.04132050 0.93258500 1.0
Ge Ge60 1 0.44524850 0.29132050 0.18258500 1.0
Ge Ge61 1 0.55475150 0.29132050 0.81741500 1.0
Ge Ge62 1 0.25000000 0.00387800 0.75000000 1.0
Ge Ge63 1 0.00000000 0.25387800 0.00000000 1.0
|
[
[
4.832479550334629,
2.7159953284253655,
9.564000160605374
],
[
6.572369035945412,
2.7159953284253664,
3.7541687360631513
],
[
3.8926230864156324,
6.271093327338108,
7.628325167612082
],
[
7.512225501291624,
6.271093327338108,
5.689843728898731
],
[
5.702424293873255,
6.368872742700204,
11.42357111160428
],
[
2.8512121468622267,
2.8137747437874623,
5.711785555810364
],
[
6.6354806172934415,
5.1557950933152,
8.631692800628642
],
[
4.769362267541779,
5.1557950933152,
4.686483730307188
],
[
1.9280124633447906,
1.6006899842064601,
8.506938679111265
],
[
3.7744175323169533,
1.600689984206461,
2.9166247981877333
],
[
1.4978187232959315,
0.5875937074562964,
3.977336875010532
],
[
4.204605569534805,
0.5875937074562964,
7.4462342367089525
],
[
3.5801730029364,
4.142691706369039,
2.4742834320234355
],
[
2.1222512913215548,
4.142691706369039,
8.949287679538335
],
[
5.702424292605913,
0.05514668015913513,
11.423571111744327
],
[
5.702424293319521,
3.6102446790718767,
6.659084448314427
]
] |
[
[
5.702424292594844,
0,
1.8945977850434614
],
[
2.8512121477246373,
7.110195997825484,
0.9472988923640185
],
[
0,
0,
9.52897332670209
]
] |
[
59,
59,
59,
59,
59,
59,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.732244
| 0
| 0.001629
| 43
| 43
|
[
"Ge",
"Pr"
] |
mp-541131
|
mp-541131
|
Ce2Sn5
|
# generated using pymatgen
data_Ce2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.53071534
_cell_length_b 17.53071534
_cell_length_c 4.66437700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 164.80284310
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Sn5
_chemical_formula_sum 'Ce4 Sn10'
_cell_volume 375.77541046
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.43162200 0.56837800 0.00000000 1
Ce Ce1 1 0.56837800 0.43162200 0.00000000 1
Ce Ce2 1 0.29721900 0.70278100 0.00000000 1
Ce Ce3 1 0.70278100 0.29721900 0.00000000 1
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1
Sn Sn5 1 0.50000000 0.50000000 0.50000000 1
Sn Sn6 1 0.13747300 0.86252700 0.00000000 1
Sn Sn7 1 0.86252700 0.13747300 0.00000000 1
Sn Sn8 1 0.36214000 0.63786000 0.50000000 1
Sn Sn9 1 0.63786000 0.36214000 0.50000000 1
Sn Sn10 1 0.07042700 0.92957300 0.50000000 1
Sn Sn11 1 0.92957300 0.07042700 0.50000000 1
Sn Sn12 1 0.21985200 0.78014800 0.50000000 1
Sn Sn13 1 0.78014800 0.21985200 0.50000000 1
|
# generated using pymatgen
data_Ce2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63623600
_cell_length_b 34.75354999
_cell_length_c 4.66437700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Sn5
_chemical_formula_sum 'Ce8 Sn20'
_cell_volume 751.55082069
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.56837800 0.00000000 1.0
Ce Ce1 1 0.50000000 0.93162200 0.00000000 1.0
Ce Ce2 1 0.00000000 0.70278100 0.00000000 1.0
Ce Ce3 1 0.50000000 0.79721900 0.00000000 1.0
Ce Ce4 1 0.50000000 0.06837800 0.00000000 1.0
Ce Ce5 1 0.00000000 0.43162200 0.00000000 1.0
Ce Ce6 1 0.50000000 0.20278100 0.00000000 1.0
Ce Ce7 1 0.00000000 0.29721900 0.00000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn10 1 0.00000000 0.86252700 0.00000000 1.0
Sn Sn11 1 0.50000000 0.63747300 0.00000000 1.0
Sn Sn12 1 0.00000000 0.63786000 0.50000000 1.0
Sn Sn13 1 0.50000000 0.86214000 0.50000000 1.0
Sn Sn14 1 0.00000000 0.92957300 0.50000000 1.0
Sn Sn15 1 0.50000000 0.57042700 0.50000000 1.0
Sn Sn16 1 0.00000000 0.78014800 0.50000000 1.0
Sn Sn17 1 0.50000000 0.71985200 0.50000000 1.0
Sn Sn18 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn19 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn20 1 0.50000000 0.36252700 0.00000000 1.0
Sn Sn21 1 0.00000000 0.13747300 0.00000000 1.0
Sn Sn22 1 0.50000000 0.13786000 0.50000000 1.0
Sn Sn23 1 0.00000000 0.36214000 0.50000000 1.0
Sn Sn24 1 0.50000000 0.42957300 0.50000000 1.0
Sn Sn25 1 0.00000000 0.07042700 0.50000000 1.0
Sn Sn26 1 0.50000000 0.28014800 0.50000000 1.0
Sn Sn27 1 0.00000000 0.21985200 0.50000000 1.0
|
[
[
1.9835294251709656,
2.3978824162511345e-31,
14.868675590767777
],
[
2.611994957670888,
4.664377,
2.048981929669779
],
[
1.3658771615438723,
4.2573015319860496e-32,
10.23871093320639
],
[
3.2296472212979794,
4.2573015319860496e-32,
6.678946587231166
],
[
0,
0,
0
],
[
2.2977621914209267,
2.3321884999999996,
-0.3065289097812221
],
[
0.6317605234824182,
4.2573015319860496e-32,
4.735721162242933
],
[
3.9637638593594335,
9.816700218109222e-33,
12.181936358194623
],
[
1.6642232000023491,
2.3321884999999996,
12.475133747678857
],
[
2.9313011828395044,
2.3321884999999996,
4.442523772758699
],
[
0.3236489957104038,
2.3321884999999996,
2.4260955554420365
],
[
4.271875387131449,
2.3321884999999996,
14.491561964995519
],
[
1.0103352266165482,
2.3321884999999996,
7.57354367011292
],
[
3.585189156225305,
2.3321884999999996,
9.344113850324637
]
] |
[
[
4.595524382841852,
0,
-0.6130578195624445
],
[
1.7857887782194786e-15,
4.664377,
2.856107181533267e-16
],
[
0,
0,
17.53071534
]
] |
[
58,
58,
58,
58,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.55672
| 0
| 0.016433
| 65
| 65
|
[
"Ce",
"Sn"
] |
mp-10993
|
mp-10993
|
ErCuAs2
|
# generated using pymatgen
data_ErCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88553500
_cell_length_b 3.88553500
_cell_length_c 9.82797700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCuAs2
_chemical_formula_sum 'Er2 Cu2 As4'
_cell_volume 148.37672538
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.76264500 1
Er Er1 1 0.50000000 0.00000000 0.23735500 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
As As4 1 0.00000000 0.00000000 0.00000000 1
As As5 1 0.50000000 0.50000000 0.00000000 1
As As6 1 0.00000000 0.50000000 0.33650400 1
As As7 1 0.50000000 0.00000000 0.66349600 1
|
# generated using pymatgen
data_ErCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88553500
_cell_length_b 3.88553500
_cell_length_c 9.82797700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCuAs2
_chemical_formula_sum 'Er2 Cu2 As4'
_cell_volume 148.37672538
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.76264500 1.0
Er Er1 1 0.50000000 0.00000000 0.23735500 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
As As5 1 0.50000000 0.50000000 0.00000000 1.0
As As6 1 0.00000000 0.50000000 0.33650400 1.0
As As7 1 0.50000000 0.00000000 0.66349600 1.0
|
[
[
-1.1896020001812527e-16,
1.9427675,
7.495257519165
],
[
1.9427675,
0,
2.3327194808350002
],
[
1.9427674999999998,
1.9427675,
4.9139885
],
[
0,
0,
4.9139885
],
[
0,
0,
0
],
[
1.9427674999999998,
1.9427675,
2.3792040003625053e-16
],
[
-1.1896020001812527e-16,
1.9427675,
3.3071535724080006
],
[
1.9427675,
0,
6.520823427592
]
] |
[
[
3.885535,
0,
2.3792040003625053e-16
],
[
-2.3792040003625053e-16,
3.885535,
2.3792040003625053e-16
],
[
0,
0,
9.827977
]
] |
[
68,
68,
29,
29,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.800963
| 0
| 0
| 129
| 129
|
[
"As",
"Cu",
"Er"
] |
mp-753691
|
mp-753691
|
Y2Bi2O7
|
# generated using pymatgen
data_Y2Bi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05511374
_cell_length_b 6.05511374
_cell_length_c 5.88119377
_cell_angle_alpha 84.21392885
_cell_angle_beta 84.21392885
_cell_angle_gamma 106.12625903
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Bi2O7
_chemical_formula_sum 'Y2 Bi2 O7'
_cell_volume 204.21002507
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30754800 0.69245200 0.00000000 1
Y Y1 1 0.69245200 0.30754800 0.00000000 1
Bi Bi2 1 0.74112600 0.74112600 0.39356800 1
Bi Bi3 1 0.25887400 0.25887400 0.60643200 1
O O4 1 0.94550500 0.58630900 0.18242700 1
O O5 1 0.58630900 0.94550500 0.18242700 1
O O6 1 0.54259900 0.54259900 0.74492900 1
O O7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.45740100 0.45740100 0.25507100 1
O O9 1 0.05449500 0.41369100 0.81757300 1
O O10 1 0.41369100 0.05449500 0.81757300 1
|
# generated using pymatgen
data_Y2Bi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27745600
_cell_length_b 9.67968201
_cell_length_c 5.88119377
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.65776363
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Bi2O7
_chemical_formula_sum 'Y4 Bi4 O14'
_cell_volume 408.42005028
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.19245200 0.00000000 1.0
Y Y1 1 0.50000000 0.80754800 0.00000000 1.0
Y Y2 1 0.00000000 0.69245200 0.00000000 1.0
Y Y3 1 0.00000000 0.30754800 0.00000000 1.0
Bi Bi4 1 0.25887400 0.00000000 0.39356800 1.0
Bi Bi5 1 0.74112600 0.00000000 0.60643200 1.0
Bi Bi6 1 0.75887400 0.50000000 0.39356800 1.0
Bi Bi7 1 0.24112600 0.50000000 0.60643200 1.0
O O8 1 0.23409300 0.82040200 0.18242700 1.0
O O9 1 0.23409300 0.17959800 0.18242700 1.0
O O10 1 0.45740100 0.00000000 0.74492900 1.0
O O11 1 0.00000000 0.00000000 0.50000000 1.0
O O12 1 0.54259900 0.00000000 0.25507100 1.0
O O13 1 0.76590700 0.17959800 0.81757300 1.0
O O14 1 0.76590700 0.82040200 0.81757300 1.0
O O15 1 0.73409300 0.32040200 0.18242700 1.0
O O16 1 0.73409300 0.67959800 0.18242700 1.0
O O17 1 0.95740100 0.50000000 0.74492900 1.0
O O18 1 0.50000000 0.50000000 0.50000000 1.0
O O19 1 0.04259900 0.50000000 0.25507100 1.0
O O20 1 0.26590700 0.67959800 0.81757300 1.0
O O21 1 0.26590700 0.32040200 0.81757300 1.0
|
[
[
-0.5428758848605079,
3.991142349184058,
0.6976461392971466
],
[
-0.24111475255624862,
1.7726396157522235,
3.6756297531518696
],
[
2.967337592678381,
4.271688672545367,
2.8815893427325956
],
[
2.0999023082414148,
1.492093292390915,
0.8987773260366445
],
[
4.324147338286249,
3.3793572400798264,
4.254317077447386
],
[
4.0425410372887,
5.449684666757079,
1.4752350150054214
],
[
1.0670866887723482,
3.127422330392462,
2.22170117737372
],
[
2.925615269168276,
0,
-0.2964546118398882
],
[
4.000153212147448,
2.6363596345438203,
1.5586654913955205
],
[
0.7430925626335468,
2.3844247248564554,
-0.47395040867814436
],
[
1.024698863631096,
0.3140972981792027,
2.305131653763819
]
] |
[
[
5.851230538336552,
0,
-0.5929092236797764
],
[
-0.7839906374167566,
5.763781964936282,
-1.6818378475509834
],
[
0,
0,
6.05511374
]
] |
[
39,
39,
83,
83,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.522673
| 0.0803
| 0.078526
| 12
| 12
|
[
"Bi",
"O",
"Y"
] |
mp-1209892
|
mp-1209892
|
Nd(FeAs3)4
|
# generated using pymatgen
data_Nd(FeAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24225868
_cell_length_b 7.24225868
_cell_length_c 7.24225868
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(FeAs3)4
_chemical_formula_sum 'Nd1 Fe4 As12'
_cell_volume 292.41537822
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
Fe Fe2 1 0.50000000 0.00000000 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
As As5 1 0.84369200 0.65766300 0.50135400 1
As As6 1 0.15630800 0.34233700 0.49864600 1
As As7 1 0.15630800 0.65766300 0.81397100 1
As As8 1 0.84369200 0.34233700 0.18602900 1
As As9 1 0.65766300 0.50135400 0.84369200 1
As As10 1 0.34233700 0.49864600 0.15630800 1
As As11 1 0.65766300 0.81397100 0.15630800 1
As As12 1 0.34233700 0.18602900 0.84369200 1
As As13 1 0.50135400 0.84369200 0.65766300 1
As As14 1 0.49864600 0.15630800 0.34233700 1
As As15 1 0.18602900 0.84369200 0.34233700 1
As As16 1 0.81397100 0.15630800 0.65766300 1
|
# generated using pymatgen
data_Nd(FeAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36264000
_cell_length_b 8.36264000
_cell_length_c 8.36264000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(FeAs3)4
_chemical_formula_sum 'Nd2 Fe8 As24'
_cell_volume 584.83075589
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe3 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.25000000 0.75000000 1.0
As As10 1 0.34369150 0.50000000 0.15766250 1.0
As As11 1 0.15630850 0.00000000 0.34233750 1.0
As As12 1 0.15630850 0.00000000 0.65766250 1.0
As As13 1 0.34369150 0.50000000 0.84233750 1.0
As As14 1 0.50000000 0.15766250 0.34369150 1.0
As As15 1 0.00000000 0.34233750 0.15630850 1.0
As As16 1 0.00000000 0.65766250 0.15630850 1.0
As As17 1 0.50000000 0.84233750 0.34369150 1.0
As As18 1 0.15766250 0.34369150 0.50000000 1.0
As As19 1 0.34233750 0.15630850 0.00000000 1.0
As As20 1 0.84233750 0.34369150 0.50000000 1.0
As As21 1 0.65766250 0.15630850 0.00000000 1.0
As As22 1 0.84369150 0.00000000 0.65766250 1.0
As As23 1 0.65630850 0.50000000 0.84233750 1.0
As As24 1 0.65630850 0.50000000 0.15766250 1.0
As As25 1 0.84369150 0.00000000 0.34233750 1.0
As As26 1 0.00000000 0.65766250 0.84369150 1.0
As As27 1 0.50000000 0.84233750 0.65630850 1.0
As As28 1 0.50000000 0.15766250 0.65630850 1.0
As As29 1 0.00000000 0.34233750 0.84369150 1.0
As As30 1 0.65766250 0.84369150 0.00000000 1.0
As As31 1 0.84233750 0.65630850 0.50000000 1.0
As As32 1 0.34233750 0.84369150 0.00000000 1.0
As As33 1 0.15766250 0.65630850 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.414033483152323,
1.2529314043206798e-16,
-1.2070431138684987
],
[
8.62565823954719e-18,
1.4940078316308868e-17,
3.62112934
],
[
5.121050224728484,
2.956639725125143,
-3.6211293408027485
],
[
1.7070167415761612,
2.956639725125143,
1.2070431130657506
],
[
2.8711441207618904,
0.924298797589172,
0.8981825069573086
],
[
0.5428893623904332,
4.988980652661114,
1.5159037191741924
],
[
-1.6101742677930626,
4.988986565940565,
-0.006542173421864373
],
[
5.024207750945386,
0.9242928843097215,
2.4206283995533657
],
[
-1.1779985972277758,
3.8889391898105035,
3.9299947742830703
],
[
4.592032080380099,
2.024340260439782,
-1.5159085481515688
],
[
3.515501972305092,
3.888945103089954,
0.00654217312319549
],
[
-0.10146848915277001,
2.024334347160333,
2.407544053008306
],
[
1.702390726206491,
1.1000414628506106,
4.834707384482062
],
[
1.7116427569458328,
4.813237987399676,
-2.420621158350562
],
[
2.7789242483149796,
2.964652218780232,
3.312266319552204
],
[
0.6351092348373433,
2.948627231470054,
-0.8981800934207036
]
] |
[
[
6.828066966304646,
0,
-2.414086227736998
],
[
-3.4140334831523234,
5.913279450250286,
-2.4140862261315013
],
[
0,
0,
7.24225868
]
] |
[
60,
26,
26,
26,
26,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.373239
| 0
| 0
| 204
| 204
|
[
"As",
"Fe",
"Nd"
] |
mp-37436
|
mp-37436
|
Li7SbO6
|
# generated using pymatgen
data_Li7SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42292200
_cell_length_b 5.47258034
_cell_length_c 5.89679951
_cell_angle_alpha 63.57776409
_cell_angle_beta 64.33871241
_cell_angle_gamma 60.97611132
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7SbO6
_chemical_formula_sum 'Li7 Sb1 O6'
_cell_volume 131.66465722
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10461300 0.73981000 0.62059200 1
Li Li1 1 0.47608600 0.14393200 0.61853800 1
Li Li2 1 0.34824700 0.34576300 0.99294600 1
Li Li3 1 0.62349000 0.64101600 0.05133900 1
Li Li4 1 0.49824500 0.90145000 0.36705000 1
Li Li5 1 0.91225900 0.23992100 0.35521800 1
Li Li6 1 0.79230100 0.49963700 0.62534400 1
Sb Sb7 1 0.00476400 0.98638300 0.00640600 1
O O8 1 0.08703600 0.36281700 0.79176000 1
O O9 1 0.23480100 0.91744900 0.23510200 1
O O10 1 0.63382500 0.21798100 0.23175300 1
O O11 1 0.38054600 0.76586900 0.76623500 1
O O12 1 0.78334500 0.09453100 0.74747500 1
O O13 1 0.89134300 0.63243900 0.23294200 1
|
# generated using pymatgen
data_Li7SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42292200
_cell_length_b 5.47258034
_cell_length_c 5.89679951
_cell_angle_alpha 63.57776409
_cell_angle_beta 64.33871241
_cell_angle_gamma 60.97611132
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7SbO6
_chemical_formula_sum 'Li7 Sb1 O6'
_cell_volume 131.66465721
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10461300 0.73981000 0.62059200 1.0
Li Li1 1 0.47608600 0.14393200 0.61853800 1.0
Li Li2 1 0.34824700 0.34576300 0.99294600 1.0
Li Li3 1 0.62349000 0.64101600 0.05133900 1.0
Li Li4 1 0.49824500 0.90145000 0.36705000 1.0
Li Li5 1 0.91225900 0.23992100 0.35521800 1.0
Li Li6 1 0.79230100 0.49963700 0.62534400 1.0
Sb Sb7 1 0.00476400 0.98638300 0.00640600 1.0
O O8 1 0.08703600 0.36281700 0.79176000 1.0
O O9 1 0.23480100 0.91744900 0.23510200 1.0
O O10 1 0.63382500 0.21798100 0.23175300 1.0
O O11 1 0.38054600 0.76586900 0.76623500 1.0
O O12 1 0.78334500 0.09453100 0.74747500 1.0
O O13 1 0.89134300 0.63243900 0.23294200 1.0
|
[
[
1.8250573372591452,
3.379377255764498,
5.706767694348269
],
[
2.5827204802579424,
0.657466818746294,
5.1159374062356875
],
[
2.31623338984105,
1.5794104135993026,
7.5150292008114645
],
[
4.185926847926029,
2.928096255769908,
3.3279426753128583
],
[
4.036182492881339,
4.117732427527212,
5.5297120266915165
],
[
4.885210063003889,
1.0959348624380234,
4.821252428723743
],
[
4.760033897615206,
2.2822912828137043,
6.764883674372085
],
[
1.774836713910913,
4.505697781420571,
2.451006407253304
],
[
1.069702111966538,
1.657311360761152,
5.756778463943844
],
[
2.776862785692018,
4.19081424139155,
4.17193078307016
],
[
3.485248937805108,
0.9957151614452374,
3.385902058930976
],
[
3.220107661185295,
3.4984121321624477,
7.277054547044689
],
[
3.9968975214510003,
0.43180804715355803,
6.477517731514205
],
[
5.479977472831295,
2.888917387245973,
5.00695766561912
]
] |
[
[
4.888058234023115,
0,
2.3483972659843606
],
[
1.7757301215491617,
4.5678988601999135,
2.4352039167514996
],
[
0,
0,
5.89679951
]
] |
[
3,
3,
3,
3,
3,
3,
3,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.160187
| 3.4428
| 0.008746
| 1
| 1
|
[
"Li",
"O",
"Sb"
] |
mp-758518
|
mp-758518
|
V2(OF)3
|
# generated using pymatgen
data_V2(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28290000
_cell_length_b 5.41681900
_cell_length_c 7.37414858
_cell_angle_alpha 87.64226765
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2(OF)3
_chemical_formula_sum 'V4 O6 F6'
_cell_volume 210.84377853
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52650800 0.53385600 0.26897000 1
V V1 1 0.52650800 0.46614400 0.73103000 1
V V2 1 0.01651700 0.04457800 0.23264400 1
V V3 1 0.01651700 0.95542200 0.76735600 1
O O4 1 0.19890500 0.29160300 0.21157900 1
O O5 1 0.19890500 0.70839700 0.78842100 1
O O6 1 0.41334300 0.50000000 0.50000000 1
O O7 1 0.77895900 0.28882300 0.70993800 1
O O8 1 0.77895900 0.71117700 0.29006200 1
O O9 1 0.93494400 0.00000000 0.00000000 1
F F10 1 0.07272800 0.00000000 0.50000000 1
F F11 1 0.28419600 0.20495900 0.79144000 1
F F12 1 0.28419600 0.79504100 0.20856000 1
F F13 1 0.56243400 0.50000000 0.00000000 1
F F14 1 0.70319100 0.21418000 0.29167100 1
F F15 1 0.70319100 0.78582000 0.70832900 1
|
# generated using pymatgen
data_V2(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41681900
_cell_length_b 5.28290000
_cell_length_c 7.37414858
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.35773235
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2(OF)3
_chemical_formula_sum 'V4 O6 F6'
_cell_volume 210.84377844
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46614400 0.47349200 0.26897000 1.0
V V1 1 0.53385600 0.47349200 0.73103000 1.0
V V2 1 0.95542200 0.98348300 0.23264400 1.0
V V3 1 0.04457800 0.98348300 0.76735600 1.0
O O4 1 0.70839700 0.80109500 0.21157900 1.0
O O5 1 0.29160300 0.80109500 0.78842100 1.0
O O6 1 0.50000000 0.58665700 0.50000000 1.0
O O7 1 0.71117700 0.22104100 0.70993800 1.0
O O8 1 0.28882300 0.22104100 0.29006200 1.0
O O9 1 0.00000000 0.06505600 0.00000000 1.0
F F10 1 0.00000000 0.92727200 0.50000000 1.0
F F11 1 0.79504100 0.71580400 0.79144000 1.0
F F12 1 0.20495900 0.71580400 0.20856000 1.0
F F13 1 0.50000000 0.43756600 0.00000000 1.0
F F14 1 0.78582000 0.29680900 0.29167100 1.0
F F15 1 0.21418000 0.29680900 0.70832900 1.0
|
[
[
2.5014108868,
2.5228801229830724,
1.8795491023075046
],
[
2.5014108868,
2.8893532705242393,
5.271759236790338
],
[
5.1956423407,
5.170966853291543,
1.5026449536022994
],
[
5.1956423407,
0.241266540215769,
5.648663385495544
],
[
4.2321047755,
3.8340098992603986,
1.4023556242734547
],
[
4.2321047755,
1.5782234942469122,
5.748952714824388
],
[
3.0992502653,
2.706116696753656,
3.5756541695489212
],
[
1.1677374989,
3.849055908094349,
5.076709440583966
],
[
1.1677374989000002,
1.5631774854129632,
2.074598898513876
],
[
0.3436843424,
0,
7.37414858
],
[
4.8986852488,
0,
3.68707429
],
[
3.7815209515999992,
4.302947449407447,
5.659029024188108
],
[
3.7815209515999997,
1.109285944099865,
1.492279314909735
],
[
2.3116174214,
2.706116696753656,
-0.11142012045107831
],
[
1.5680122660999996,
4.253041245285916,
1.9757129723714473
],
[
1.5680122661000004,
1.1591921482213963,
5.175595366726396
]
] |
[
[
5.2829,
0,
3.234843287607776e-16
],
[
-3.314037150798573e-16,
5.412233393507312,
-0.2228402409021569
],
[
0,
0,
7.37414858
]
] |
[
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.595651
| 0
| 0.069075
| 3
| 3
|
[
"F",
"O",
"V"
] |
mp-23212
|
mp-23212
|
CuBr
|
# generated using pymatgen
data_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93163200
_cell_length_b 6.93163200
_cell_length_c 6.93163200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBr
_chemical_formula_sum 'Cu8 Br8'
_cell_volume 333.04774229
_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
Cu Cu0 1 0.62877900 0.62877900 0.62877900 1
Cu Cu1 1 0.87122100 0.37122100 0.12877900 1
Cu Cu2 1 0.12877900 0.87122100 0.37122100 1
Cu Cu3 1 0.37122100 0.12877900 0.87122100 1
Cu Cu4 1 0.37122100 0.37122100 0.37122100 1
Cu Cu5 1 0.12877900 0.62877900 0.87122100 1
Cu Cu6 1 0.87122100 0.12877900 0.62877900 1
Cu Cu7 1 0.62877900 0.87122100 0.12877900 1
Br Br8 1 0.15488300 0.15488300 0.15488300 1
Br Br9 1 0.34511700 0.84511700 0.65488300 1
Br Br10 1 0.65488300 0.34511700 0.84511700 1
Br Br11 1 0.84511700 0.65488300 0.34511700 1
Br Br12 1 0.84511700 0.84511700 0.84511700 1
Br Br13 1 0.65488300 0.15488300 0.34511700 1
Br Br14 1 0.34511700 0.65488300 0.15488300 1
Br Br15 1 0.15488300 0.34511700 0.65488300 1
|
# generated using pymatgen
data_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93163200
_cell_length_b 6.93163200
_cell_length_c 6.93163200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBr
_chemical_formula_sum 'Cu8 Br8'
_cell_volume 333.04774229
_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
Cu Cu0 1 0.62877900 0.62877900 0.62877900 1.0
Cu Cu1 1 0.87122100 0.37122100 0.12877900 1.0
Cu Cu2 1 0.12877900 0.87122100 0.37122100 1.0
Cu Cu3 1 0.37122100 0.12877900 0.87122100 1.0
Cu Cu4 1 0.37122100 0.37122100 0.37122100 1.0
Cu Cu5 1 0.12877900 0.62877900 0.87122100 1.0
Cu Cu6 1 0.87122100 0.12877900 0.62877900 1.0
Cu Cu7 1 0.62877900 0.87122100 0.12877900 1.0
Br Br8 1 0.15488300 0.15488300 0.15488300 1.0
Br Br9 1 0.34511700 0.84511700 0.65488300 1.0
Br Br10 1 0.65488300 0.34511700 0.84511700 1.0
Br Br11 1 0.84511700 0.65488300 0.34511700 1.0
Br Br12 1 0.84511700 0.84511700 0.84511700 1.0
Br Br13 1 0.65488300 0.15488300 0.34511700 1.0
Br Br14 1 0.34511700 0.65488300 0.15488300 1.0
Br Br15 1 0.15488300 0.34511700 0.65488300 1.0
|
[
[
4.358464637328,
4.358464637328,
4.358464637328
],
[
6.038983362672,
2.573167362672,
0.8926486373280005
],
[
0.8926486373279996,
6.038983362672,
2.5731673626720006
],
[
2.573167362672,
0.8926486373279999,
6.038983362672
],
[
2.573167362672,
2.573167362672,
2.573167362672
],
[
0.8926486373279997,
4.358464637328,
6.038983362672
],
[
6.038983362672,
0.8926486373279999,
4.358464637328
],
[
4.358464637328,
6.038983362672,
0.8926486373280006
],
[
1.073591959056,
1.073591959056,
1.073591959056
],
[
2.3922240409439994,
5.858040040944,
4.539407959056001
],
[
4.539407959056,
2.392224040944,
5.858040040944
],
[
5.858040040944,
4.539407959056,
2.3922240409440003
],
[
5.858040040944,
5.858040040944,
5.858040040944
],
[
4.539407959056,
1.073591959056,
2.3922240409440003
],
[
2.3922240409439994,
4.539407959056,
1.0735919590560004
],
[
1.0735919590559997,
2.392224040944,
4.539407959056
]
] |
[
[
6.931632,
0,
4.244400470833683e-16
],
[
-4.244400470833683e-16,
6.931632,
4.244400470833683e-16
],
[
0,
0,
6.931632
]
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.456124
| 0.1702
| 0.061495
| 205
| 205
|
[
"Br",
"Cu"
] |
mp-1207202
|
mp-1207202
|
La(PPd)2
|
# generated using pymatgen
data_La(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82775470
_cell_length_b 5.82775470
_cell_length_c 5.82775470
_cell_angle_alpha 137.56680791
_cell_angle_beta 137.56680791
_cell_angle_gamma 61.56710424
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(PPd)2
_chemical_formula_sum 'La1 P2 Pd2'
_cell_volume 89.07897033
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.38656000 0.38656000 0.00000000 1
P P2 1 0.61344000 0.61344000 0.00000000 1
Pd Pd3 1 0.75000000 0.25000000 0.50000000 1
Pd Pd4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_La(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21806600
_cell_length_b 4.21806600
_cell_length_c 10.01332801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(PPd)2
_chemical_formula_sum 'La2 P4 Pd4'
_cell_volume 178.15794098
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.00000000 0.00000000 0.61344000 1.0
P P3 1 0.50000000 0.50000000 0.88656000 1.0
P P4 1 0.50000000 0.50000000 0.11344000 1.0
P P5 1 0.00000000 0.00000000 0.38656000 1.0
Pd Pd6 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd7 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.2909418899733425,
1.502655792598909,
3.3253896352188987
],
[
2.0486221879792192,
2.3845953265000897,
-0.5506256182825924
],
[
2.80097168747689,
0.9718127797747498,
1.3873820083863675
],
[
0.538592390475672,
2.9154383393242496,
1.387382008549938
]
] |
[
[
3.9321613359774985,
0,
-1.5264953416954175
],
[
-0.592597258024937,
3.887251119099,
-1.526495341368277
],
[
0,
0,
5.8277547
]
] |
[
57,
15,
15,
46,
46
] |
[
1,
1,
1
] | -1.005965
| 0
| 0
| 139
| 139
|
[
"La",
"P",
"Pd"
] |
mp-11927
|
mp-11927
|
Pr2AlCo2
|
# generated using pymatgen
data_Pr2AlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66225045
_cell_length_b 5.66225045
_cell_length_c 5.66225045
_cell_angle_alpha 138.40048835
_cell_angle_beta 120.37462513
_cell_angle_gamma 75.31791577
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2AlCo2
_chemical_formula_sum 'Pr2 Al1 Co2'
_cell_volume 101.48982460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69823700 0.19823700 0.50000000 1
Pr Pr1 1 0.30176300 0.80176300 0.50000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.26963000 0.50000000 0.76963000 1
Co Co4 1 0.73037000 0.50000000 0.23037000 1
|
# generated using pymatgen
data_Pr2AlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02136400
_cell_length_b 5.63015800
_cell_length_c 8.96517000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2AlCo2
_chemical_formula_sum 'Pr4 Al2 Co4'
_cell_volume 202.97964915
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.00000000 0.30176300 1.0
Pr Pr1 1 0.00000000 0.50000000 0.19823700 1.0
Pr Pr2 1 0.00000000 0.50000000 0.80176300 1.0
Pr Pr3 1 0.50000000 0.00000000 0.69823700 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.50000000 0.50000000 0.50000000 1.0
Co Co6 1 0.50000000 0.26963000 0.00000000 1.0
Co Co7 1 0.50000000 0.73037000 0.00000000 1.0
Co Co8 1 0.00000000 0.76963000 0.50000000 1.0
Co Co9 1 0.00000000 0.23037000 0.50000000 1.0
|
[
[
2.6931952733347027,
1.4387810009830102,
1.4277271653207864
],
[
0.0028114273578608113,
3.3291362088240573,
0.007401229204104527
],
[
0,
0,
0
],
[
1.1030569867101137,
3.4823436925267877,
-2.7583951594816143
],
[
1.5929497139824496,
1.2855735172802802,
-1.4687268959934954
]
] |
[
[
3.759280406627225,
0,
-1.4279983338791564
],
[
-1.0632737059346615,
4.7679172098070675,
-2.799123721595953
],
[
0,
0,
5.66225045
]
] |
[
59,
59,
13,
27,
27
] |
[
1,
1,
1
] | -0.223824
| 0
| 0.04802
| 71
| 71
|
[
"Al",
"Co",
"Pr"
] |
mp-675930
|
mp-675930
|
In3AsSe3
|
# generated using pymatgen
data_In3AsSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24630300
_cell_length_b 6.13005500
_cell_length_c 17.09165300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3AsSe3
_chemical_formula_sum 'In6 As2 Se6'
_cell_volume 444.89694001
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.49223000 0.93391900 1
In In1 1 0.00000000 0.99223000 0.06608100 1
In In2 1 0.00000000 0.99754700 0.30580400 1
In In3 1 0.50000000 0.49046400 0.43676700 1
In In4 1 0.00000000 0.99046400 0.56323300 1
In In5 1 0.50000000 0.49754700 0.69419600 1
As As6 1 0.00000000 0.74862900 0.43434800 1
As As7 1 0.50000000 0.24862900 0.56565200 1
Se Se8 1 0.50000000 0.24406400 0.81336500 1
Se Se9 1 0.00000000 0.76116600 0.93394900 1
Se Se10 1 0.50000000 0.26116600 0.06605100 1
Se Se11 1 0.00000000 0.74406400 0.18663500 1
Se Se12 1 0.50000000 0.26590000 0.30450000 1
Se Se13 1 0.00000000 0.76590000 0.69550000 1
|
# generated using pymatgen
data_In3AsSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24630300
_cell_length_b 6.13005500
_cell_length_c 17.09165300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3AsSe3
_chemical_formula_sum 'In6 As2 Se6'
_cell_volume 444.89694001
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.49223000 0.06608100 1.0
In In1 1 0.00000000 0.99223000 0.93391900 1.0
In In2 1 0.00000000 0.99754700 0.69419600 1.0
In In3 1 0.50000000 0.49046400 0.56323300 1.0
In In4 1 0.00000000 0.99046400 0.43676700 1.0
In In5 1 0.50000000 0.49754700 0.30580400 1.0
As As6 1 0.00000000 0.74862900 0.56565200 1.0
As As7 1 0.50000000 0.24862900 0.43434800 1.0
Se Se8 1 0.50000000 0.24406400 0.18663500 1.0
Se Se9 1 0.00000000 0.76116600 0.06605100 1.0
Se Se10 1 0.50000000 0.26116600 0.93394900 1.0
Se Se11 1 0.00000000 0.74406400 0.81336500 1.0
Se Se12 1 0.50000000 0.26590000 0.69550000 1.0
Se Se13 1 0.00000000 0.76590000 0.30450000 1.0
|
[
[
2.1231515,
3.01739697265,
15.962219478107002
],
[
-3.7244108307431746e-16,
6.08242447265,
1.1294335218930005
],
[
-3.744368594958187e-16,
6.115017975084999,
5.226695854012001
],
[
2.1231515,
3.0065712955199997,
7.465070005851001
],
[
-3.717782015320246e-16,
6.07159879552,
9.626582994149
],
[
2.1231515,
3.049990475085,
11.864957145988
],
[
-2.810035935023565e-16,
4.589136944594999,
7.423725297244001
],
[
2.1231515,
1.5241094445949999,
9.667927702756002
],
[
2.1231515,
1.49612574352,
13.901752342345
],
[
-2.857094518804571e-16,
4.66598944413,
15.962732227697002
],
[
2.1231515,
1.60096194413,
1.1289207723030004
],
[
-2.7929008600486673e-16,
4.56115324352,
3.1899006576550004
],
[
2.1231515,
1.6299816245,
5.2044083385
],
[
-2.8748639481432706e-16,
4.695009124499999,
11.8872446615
]
] |
[
[
4.246303,
0,
2.600110688579902e-16
],
[
-3.7535761171736137e-16,
6.130055,
3.7535761171736137e-16
],
[
0,
0,
17.091653
]
] |
[
49,
49,
49,
49,
49,
49,
33,
33,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.620232
| 0.0998
| 0.019141
| 31
| 31
|
[
"As",
"In",
"Se"
] |
mp-1078540
|
mp-1078540
|
Ni6Ge2B
|
# generated using pymatgen
data_Ni6Ge2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20211152
_cell_length_b 6.20211152
_cell_length_c 2.95628600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999493
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni6Ge2B
_chemical_formula_sum 'Ni6 Ge2 B1'
_cell_volume 98.48186019
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76482800 0.76482800 0.00000000 1
Ni Ni1 1 0.23517200 0.00000000 0.00000000 1
Ni Ni2 1 0.00000000 0.23517200 0.00000000 1
Ni Ni3 1 0.38049200 0.38049200 0.50000000 1
Ni Ni4 1 0.61950800 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.61950800 0.50000000 1
Ge Ge6 1 0.66666700 0.33333300 0.00000000 1
Ge Ge7 1 0.33333300 0.66666700 0.00000000 1
B B8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ni6Ge2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20211152
_cell_length_b 6.20211152
_cell_length_c 2.95628600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni6Ge2B
_chemical_formula_sum 'Ni6 Ge2 B1'
_cell_volume 98.48185502
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76482800 0.76482800 0.00000000 1.0
Ni Ni1 1 0.23517200 0.00000000 0.00000000 1.0
Ni Ni2 1 0.00000000 0.23517200 0.00000000 1.0
Ni Ni3 1 0.38049200 0.38049200 0.50000000 1.0
Ni Ni4 1 0.61950800 0.00000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.61950800 0.50000000 1.0
Ge Ge6 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge7 1 0.33333333 0.66666667 0.00000000 1.0
B B8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.9562860000000004,
1.263152649902413,
-0.7292815969648125
],
[
1.5727889459740323e-15,
4.108033757928505,
2.3717739112968053
],
[
2.956286,
7.440652042117038e-17,
1.45856297038144
],
[
1.4781430000000013,
3.3274929491425156,
-1.9211291462099107
],
[
1.4781430000000009,
2.0436934586884012,
1.1799267273911835
],
[
1.478143,
5.735555958371234e-17,
3.8422577035321597
],
[
6.854652052374445e-16,
1.790395469276973,
3.101055601571144
],
[
2.9562860000000013,
3.5807909385539447,
-3.168577118869441e-7
],
[
1.478143,
0,
9.05101546816033e-17
]
] |
[
[
2.956286,
0,
1.810203093632066e-16
],
[
2.0563956157123328e-15,
5.371186407830916,
-3.1010562352865674
],
[
0,
0,
6.20211152
]
] |
[
28,
28,
28,
28,
28,
28,
32,
32,
5
] |
[
1,
1,
1
] | -0.310129
| 0
| 0
| 189
| 189
|
[
"B",
"Ge",
"Ni"
] |
mp-1103519
|
mp-1103519
|
KCuO
|
# generated using pymatgen
data_KCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19562321
_cell_length_b 7.19562321
_cell_length_c 7.19562321
_cell_angle_alpha 98.57753057
_cell_angle_beta 98.57753057
_cell_angle_gamma 134.56394478
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuO
_chemical_formula_sum 'K4 Cu4 O4'
_cell_volume 244.84857311
_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 0.74835300 0.93705700 0.18870400 1
K K1 1 0.74835300 0.55964900 0.81129600 1
K K2 1 0.06294300 0.25164700 0.81129600 1
K K3 1 0.44035100 0.25164700 0.18870400 1
Cu Cu4 1 0.38908800 0.61091200 0.50000000 1
Cu Cu5 1 0.11091200 0.88908800 0.50000000 1
Cu Cu6 1 0.38908800 0.88908800 0.77817700 1
Cu Cu7 1 0.11091200 0.61091200 0.22182300 1
O O8 1 0.23886700 0.01549800 0.77663100 1
O O9 1 0.23886700 0.46223600 0.22336900 1
O O10 1 0.98450200 0.76113300 0.22336900 1
O O11 1 0.53776400 0.76113300 0.77663100 1
|
# generated using pymatgen
data_KCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.38664800
_cell_length_b 9.38664800
_cell_length_c 5.55784600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuO
_chemical_formula_sum 'K8 Cu8 O8'
_cell_volume 489.69714619
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.18870400 0.00000000 0.25164700 1.0
K K1 1 0.81129600 0.00000000 0.25164700 1.0
K K2 1 0.50000000 0.31129600 0.24835300 1.0
K K3 1 0.50000000 0.68870400 0.24835300 1.0
K K4 1 0.68870400 0.50000000 0.75164700 1.0
K K5 1 0.31129600 0.50000000 0.75164700 1.0
K K6 1 0.00000000 0.81129600 0.74835300 1.0
K K7 1 0.00000000 0.18870400 0.74835300 1.0
Cu Cu8 1 0.36091200 0.13908800 0.75000000 1.0
Cu Cu9 1 0.63908800 0.86091200 0.75000000 1.0
Cu Cu10 1 0.63908800 0.13908800 0.75000000 1.0
Cu Cu11 1 0.36091200 0.86091200 0.75000000 1.0
Cu Cu12 1 0.86091200 0.63908800 0.25000000 1.0
Cu Cu13 1 0.13908800 0.36091200 0.25000000 1.0
Cu Cu14 1 0.13908800 0.63908800 0.25000000 1.0
Cu Cu15 1 0.86091200 0.36091200 0.25000000 1.0
O O16 1 0.77663100 0.00000000 0.76113300 1.0
O O17 1 0.22336900 0.00000000 0.76113300 1.0
O O18 1 0.50000000 0.72336900 0.73886700 1.0
O O19 1 0.50000000 0.27663100 0.73886700 1.0
O O20 1 0.27663100 0.50000000 0.26113300 1.0
O O21 1 0.72336900 0.50000000 0.26113300 1.0
O O22 1 0.00000000 0.22336900 0.23886700 1.0
O O23 1 0.00000000 0.77663100 0.23886700 1.0
|
[
[
4.320253193617633,
1.2524968443239977,
7.646578784855449
],
[
5.916158685427349,
5.384865608639361,
3.8348131481807544
],
[
4.337140376260969,
5.384865608639362,
7.653649090353918
],
[
0.8063963378643298,
1.2524968443239977,
1.695463939678922
],
[
1.8502693351714592,
3.318681226481679,
6.374129846670696
],
[
3.276380195395312,
3.318681226481679,
2.967912877480503
],
[
2.563322201549707,
5.165042801559668,
4.6710202886946375
],
[
2.563327329017063,
1.472319651403691,
4.67102243545656
],
[
3.215344868985008,
5.154781439207386,
2.9534759176366463
],
[
1.7971546831014318,
1.4825810137559723,
6.340774629598758
],
[
3.3294948482786175,
1.4825810137559723,
3.001268094892944
],
[
7.0379541928052225,
5.154781439207385,
8.534986320940694
]
] |
[
[
5.1266495320367405,
0,
2.1464195147666456
],
[
2.5633247645483994,
6.637362452963358,
1.0732097567678756
],
[
0,
0,
7.19562321
]
] |
[
19,
19,
19,
19,
29,
29,
29,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.223753
| 1.3403
| 0.001044
| 119
| 119
|
[
"Cu",
"K",
"O"
] |
mp-1226641
|
mp-1226641
|
Co(BRh2)3
|
# generated using pymatgen
data_Co(BRh2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49202817
_cell_length_b 7.49202817
_cell_length_c 4.75226857
_cell_angle_alpha 89.87718751
_cell_angle_beta 89.87718751
_cell_angle_gamma 60.11396430
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(BRh2)3
_chemical_formula_sum 'Co2 B6 Rh12'
_cell_volume 231.27392440
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45006100 0.09232700 0.99544400 1
Co Co1 1 0.09232700 0.45006100 0.99544400 1
B B2 1 0.18831300 0.18831300 0.74118900 1
B B3 1 0.18484400 0.62356500 0.73995100 1
B B4 1 0.62356500 0.18484400 0.73995100 1
B B5 1 0.81042100 0.81042100 0.24065500 1
B B6 1 0.81174700 0.37969100 0.23910100 1
B B7 1 0.37969100 0.81174700 0.23910100 1
Rh Rh8 1 0.87265600 0.87265600 0.83420100 1
Rh Rh9 1 0.87799400 0.25125100 0.83352500 1
Rh Rh10 1 0.25125100 0.87799400 0.83352500 1
Rh Rh11 1 0.12793700 0.12793700 0.32123500 1
Rh Rh12 1 0.12334400 0.74961600 0.32884900 1
Rh Rh13 1 0.74961600 0.12334400 0.32884900 1
Rh Rh14 1 0.33271800 0.33271800 0.50705400 1
Rh Rh15 1 0.66822500 0.66822500 0.01104500 1
Rh Rh16 1 0.54332100 0.54332100 0.49029800 1
Rh Rh17 1 0.53989600 0.92236900 0.49820400 1
Rh Rh18 1 0.92236900 0.53989600 0.49820400 1
Rh Rh19 1 0.44970500 0.44970500 0.99103300 1
|
# generated using pymatgen
data_Co(BRh2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.96911601
_cell_length_b 7.50493000
_cell_length_c 4.75226857
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.14189323
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(BRh2)3
_chemical_formula_sum 'Co4 B12 Rh24'
_cell_volume 462.54784905
_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 0.72880600 0.82113300 0.99544400 1.0
Co Co1 1 0.72880600 0.17886700 0.99544400 1.0
Co Co2 1 0.22880600 0.32113300 0.99544400 1.0
Co Co3 1 0.22880600 0.67886700 0.99544400 1.0
B B4 1 0.81168700 0.00000000 0.74118900 1.0
B B5 1 0.59579550 0.21936050 0.73995100 1.0
B B6 1 0.59579550 0.78063950 0.73995100 1.0
B B7 1 0.18957900 0.00000000 0.24065500 1.0
B B8 1 0.40428100 0.78397200 0.23910100 1.0
B B9 1 0.40428100 0.21602800 0.23910100 1.0
B B10 1 0.31168700 0.50000000 0.74118900 1.0
B B11 1 0.09579550 0.71936050 0.73995100 1.0
B B12 1 0.09579550 0.28063950 0.73995100 1.0
B B13 1 0.68957900 0.50000000 0.24065500 1.0
B B14 1 0.90428100 0.28397200 0.23910100 1.0
B B15 1 0.90428100 0.71602800 0.23910100 1.0
Rh Rh16 1 0.12734400 0.00000000 0.83420100 1.0
Rh Rh17 1 0.43537750 0.68662850 0.83352500 1.0
Rh Rh18 1 0.43537750 0.31337150 0.83352500 1.0
Rh Rh19 1 0.87206300 0.00000000 0.32123500 1.0
Rh Rh20 1 0.56352000 0.31313600 0.32884900 1.0
Rh Rh21 1 0.56352000 0.68686400 0.32884900 1.0
Rh Rh22 1 0.66728200 0.00000000 0.50705400 1.0
Rh Rh23 1 0.33177500 0.00000000 0.01104500 1.0
Rh Rh24 1 0.45667900 0.00000000 0.49029800 1.0
Rh Rh25 1 0.26886750 0.19123650 0.49820400 1.0
Rh Rh26 1 0.26886750 0.80876350 0.49820400 1.0
Rh Rh27 1 0.55029500 0.00000000 0.99103300 1.0
Rh Rh28 1 0.62734400 0.50000000 0.83420100 1.0
Rh Rh29 1 0.93537750 0.18662850 0.83352500 1.0
Rh Rh30 1 0.93537750 0.81337150 0.83352500 1.0
Rh Rh31 1 0.37206300 0.50000000 0.32123500 1.0
Rh Rh32 1 0.06352000 0.81313600 0.32884900 1.0
Rh Rh33 1 0.06352000 0.18686400 0.32884900 1.0
Rh Rh34 1 0.16728200 0.50000000 0.50705400 1.0
Rh Rh35 1 0.83177500 0.50000000 0.01104500 1.0
Rh Rh36 1 0.95667900 0.50000000 0.49029800 1.0
Rh Rh37 1 0.76886750 0.69123650 0.49820400 1.0
Rh Rh38 1 0.76886750 0.30876350 0.49820400 1.0
Rh Rh39 1 0.05029500 0.50000000 0.99103300 1.0
|
[
[
0.028964594153913385,
5.895989570659418,
7.508640001757824
],
[
0.026082257643974087,
3.572249707217103,
8.853336003234057
],
[
1.2364764847012804,
5.272491400140614,
9.113927887065023
],
[
1.238852864675427,
2.4452163213306743,
7.515090605337715
],
[
1.2423877301228745,
5.295025052480848,
5.865970380635409
],
[
3.6101305644227035,
1.231452083311988,
2.1357837785564344
],
[
3.6209860531299563,
4.029353516724826,
3.7338238337056024
],
[
3.6175048889601027,
1.2228387587218599,
5.35789080976551
],
[
0.7889456034125635,
0.8271909552074947,
1.4311417613341275
],
[
0.7971649176433593,
4.863663780944975,
3.710923916038354
],
[
0.7921151202205566,
0.7925168023703162,
6.066805118421183
],
[
3.2326925568979115,
5.6646769849471825,
9.795934112072223
],
[
3.19149987139745,
1.6264243319565388,
7.509476853454227
],
[
3.1965458738762544,
5.694511826457329,
5.15536610570164
],
[
2.3479828294195495,
4.33447696768413,
7.495348080569326
],
[
4.70244214654175,
2.155117470504828,
3.7342911645347407
],
[
2.425914786907438,
2.9664588691513045,
5.131472855347197
],
[
2.3852893701069178,
0.5042692317165558,
3.742027996555392
],
[
2.3883710338346202,
2.9887067098158484,
2.3043398993305853
],
[
0.04704733451586133,
3.5745621835022354,
6.177223876094298
]
] |
[
[
4.7522576528161755,
0,
0.010186395826501424
],
[
0.008057205940557224,
6.495719902056598,
3.733101141883486
],
[
0,
0,
7.492028169999999
]
] |
[
27,
27,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.223956
| 0
| 0.016993
| 8
| 8
|
[
"B",
"Co",
"Rh"
] |
mp-11279
|
mp-11279
|
TiBe
|
# generated using pymatgen
data_TiBe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93070700
_cell_length_b 2.93070700
_cell_length_c 2.93070700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBe
_chemical_formula_sum 'Ti1 Be1'
_cell_volume 25.17196997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Be Be1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TiBe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93070700
_cell_length_b 2.93070700
_cell_length_c 2.93070700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBe
_chemical_formula_sum 'Ti1 Be1'
_cell_volume 25.17196997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1.0
Be Be1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.4653535,
1.4653535,
1.4653535000000002
],
[
0,
0,
0
]
] |
[
[
2.930707,
0,
1.794540473394371e-16
],
[
-1.794540473394371e-16,
2.930707,
1.794540473394371e-16
],
[
0,
0,
2.930707
]
] |
[
22,
4
] |
[
1,
1,
1
] | -0.140298
| 0
| 0.005039
| 221
| 221
|
[
"Ti",
"Be"
] |
mp-865677
|
mp-865677
|
ThSnPd2
|
# generated using pymatgen
data_ThSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95033154
_cell_length_b 4.95033154
_cell_length_c 4.95033154
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSnPd2
_chemical_formula_sum 'Th1 Sn1 Pd2'
_cell_volume 85.78035908
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_ThSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00082600
_cell_length_b 7.00082600
_cell_length_c 7.00082600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSnPd2
_chemical_formula_sum 'Th4 Sn4 Pd8'
_cell_volume 343.12143664
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.00000000 1.0
Th Th1 1 0.00000000 0.00000000 0.50000000 1.0
Th Th2 1 0.50000000 0.50000000 0.50000000 1.0
Th Th3 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.858075247196894,
2.0209643884343422,
4.9503315400000005
],
[
0,
0,
0
],
[
1.4290376235984468,
1.0104821942171718,
2.4751657700000003
],
[
4.28711287079534,
3.0314465826515127,
7.425497309999999
]
] |
[
[
4.28711287079534,
0,
2.47516577
],
[
1.4290376235984459,
4.041928776868684,
2.47516577
],
[
0,
0,
4.950331539999999
]
] |
[
90,
50,
46,
46
] |
[
1,
1,
1
] | -0.795549
| 0
| 0
| 225
| 225
|
[
"Th",
"Sn",
"Pd"
] |
mp-865436
|
mp-865436
|
Gd2IrRh
|
# generated using pymatgen
data_Gd2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88650808
_cell_length_b 4.88650808
_cell_length_c 4.88650808
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2IrRh
_chemical_formula_sum 'Gd2 Ir1 Rh1'
_cell_volume 82.50511348
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Gd2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91056600
_cell_length_b 6.91056600
_cell_length_c 6.91056600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2IrRh
_chemical_formula_sum 'Gd8 Ir4 Rh4'
_cell_volume 330.02045383
_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
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.231840133077922,
2.992362854996779,
7.32976212
],
[
1.4106133776926404,
0.9974542849989269,
2.4432540400000007
],
[
2.8212267553852812,
1.9949085699978524,
4.88650808
],
[
0,
0,
0
]
] |
[
[
4.231840133077921,
0,
2.4432540400000002
],
[
1.4106133776926402,
3.9898171399957056,
2.44325404
],
[
0,
0,
4.886508079999999
]
] |
[
64,
64,
77,
45
] |
[
1,
1,
1
] | -0.790416
| 0
| 0
| 225
| 225
|
[
"Gd",
"Ir",
"Rh"
] |
mp-2031
|
mp-2031
|
Be2Cu
|
# generated using pymatgen
data_Be2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23427279
_cell_length_b 4.23427279
_cell_length_c 4.23427279
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2Cu
_chemical_formula_sum 'Be4 Cu2'
_cell_volume 53.68111178
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.12500000 0.12500000 0.12500000 1
Be Be1 1 0.62500000 0.12500000 0.12500000 1
Be Be2 1 0.12500000 0.62500000 0.12500000 1
Be Be3 1 0.12500000 0.12500000 0.62500000 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_Be2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98816601
_cell_length_b 5.98816601
_cell_length_c 5.98816601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2Cu
_chemical_formula_sum 'Be16 Cu8'
_cell_volume 214.72444782
_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
Be Be0 1 0.12500000 0.12500000 0.62500000 1.0
Be Be1 1 0.37500000 0.12500000 0.87500000 1.0
Be Be2 1 0.37500000 0.37500000 0.62500000 1.0
Be Be3 1 0.12500000 0.37500000 0.87500000 1.0
Be Be4 1 0.12500000 0.62500000 0.12500000 1.0
Be Be5 1 0.37500000 0.62500000 0.37500000 1.0
Be Be6 1 0.37500000 0.87500000 0.12500000 1.0
Be Be7 1 0.12500000 0.87500000 0.37500000 1.0
Be Be8 1 0.62500000 0.12500000 0.12500000 1.0
Be Be9 1 0.87500000 0.12500000 0.37500000 1.0
Be Be10 1 0.87500000 0.37500000 0.12500000 1.0
Be Be11 1 0.62500000 0.37500000 0.37500000 1.0
Be Be12 1 0.62500000 0.62500000 0.62500000 1.0
Be Be13 1 0.87500000 0.62500000 0.87500000 1.0
Be Be14 1 0.87500000 0.87500000 0.62500000 1.0
Be Be15 1 0.62500000 0.87500000 0.87500000 1.0
Cu Cu16 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu17 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu18 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu19 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu20 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu21 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu22 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu23 1 0.75000000 0.75000000 0.25000000 1.0
|
[
[
2.444658535128807,
3.025110598781516,
6.3514091850000005
],
[
4.2781524364754135,
3.025110598781516,
5.292840987500001
],
[
4.278152436475413,
3.025110598781516,
7.4099773825
],
[
3.6669878026932112,
1.2964759709063642,
6.3514091850000005
],
[
2.444658535128807,
1.7286346278751525,
4.23427279
],
[
1.222329267564404,
0.8643173139375763,
2.1171363949999997
]
] |
[
[
3.6669878026932117,
0,
2.1171363950000006
],
[
1.2223292675644033,
3.4572692557503037,
2.1171363950000006
],
[
0,
0,
4.2342727899999995
]
] |
[
4,
4,
4,
4,
29,
29
] |
[
1,
1,
1
] | -0.140374
| 0
| 0
| 227
| 227
|
[
"Be",
"Cu"
] |
mp-863678
|
mp-863678
|
KZn4(SbO4)3
|
# generated using pymatgen
data_KZn4(SbO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84340613
_cell_length_b 6.84340613
_cell_length_c 6.84340698
_cell_angle_alpha 107.75692554
_cell_angle_beta 107.75692554
_cell_angle_gamma 107.75692883
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZn4(SbO4)3
_chemical_formula_sum 'K1 Zn4 Sb3 O12'
_cell_volume 261.20162184
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49568100 0.49568100 0.49568100 1
Zn Zn1 1 0.63884200 0.02525100 0.51077600 1
Zn Zn2 1 0.02525100 0.51077600 0.63884200 1
Zn Zn3 1 0.51077600 0.63884200 0.02525100 1
Zn Zn4 1 0.98192700 0.98192700 0.98192700 1
Sb Sb5 1 0.19560600 0.06829500 0.65441400 1
Sb Sb6 1 0.65441400 0.19560600 0.06829500 1
Sb Sb7 1 0.06829500 0.65441400 0.19560600 1
O O8 1 0.65476800 0.89438600 0.96223500 1
O O9 1 0.96223500 0.65476800 0.89438600 1
O O10 1 0.73126500 0.25110600 0.39084400 1
O O11 1 0.39084400 0.73126500 0.25110600 1
O O12 1 0.89438600 0.96223500 0.65476800 1
O O13 1 0.25110600 0.39084400 0.73126500 1
O O14 1 0.11755300 0.98566500 0.32143700 1
O O15 1 0.98566500 0.32143700 0.11755300 1
O O16 1 0.32143700 0.11755300 0.98566500 1
O O17 1 0.16425600 0.73601100 0.53580000 1
O O18 1 0.73601100 0.53580000 0.16425600 1
O O19 1 0.53580000 0.16425600 0.73601100 1
|
# generated using pymatgen
data_KZn4(SbO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05577422
_cell_length_b 11.05577422
_cell_length_c 7.40266615
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZn4(SbO4)3
_chemical_formula_sum 'K3 Zn12 Sb9 O36'
_cell_volume 783.60485359
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.49568100 1.0
K K1 1 0.66666667 0.33333333 0.82901433 1.0
K K2 1 0.33333333 0.66666667 0.16234767 1.0
Zn Zn3 1 0.24721900 0.88084700 0.39162300 1.0
Zn Zn4 1 0.63362800 0.75278100 0.39162300 1.0
Zn Zn5 1 0.11915300 0.36637200 0.39162300 1.0
Zn Zn6 1 0.00000000 0.00000000 0.98192700 1.0
Zn Zn7 1 0.91388567 0.21418033 0.72495633 1.0
Zn Zn8 1 0.30029467 0.08611433 0.72495633 1.0
Zn Zn9 1 0.78581967 0.69970533 0.72495633 1.0
Zn Zn10 1 0.66666667 0.33333333 0.31526033 1.0
Zn Zn11 1 0.58055233 0.54751367 0.05828967 1.0
Zn Zn12 1 0.96696133 0.41944767 0.05828967 1.0
Zn Zn13 1 0.45248633 0.03303867 0.05828967 1.0
Zn Zn14 1 0.33333333 0.66666667 0.64859367 1.0
Sb Sb15 1 0.88950100 0.65169100 0.30610500 1.0
Sb Sb16 1 0.34830900 0.23781000 0.30610500 1.0
Sb Sb17 1 0.76219000 0.11049900 0.30610500 1.0
Sb Sb18 1 0.55616767 0.98502433 0.63943833 1.0
Sb Sb19 1 0.01497567 0.57114333 0.63943833 1.0
Sb Sb20 1 0.42885667 0.44383233 0.63943833 1.0
Sb Sb21 1 0.22283433 0.31835767 0.97277167 1.0
Sb Sb22 1 0.68164233 0.90447667 0.97277167 1.0
Sb Sb23 1 0.09552333 0.77716567 0.97277167 1.0
O O24 1 0.81763833 0.87489467 0.83712967 1.0
O O25 1 0.12510533 0.94274367 0.83712967 1.0
O O26 1 0.27352667 0.06689433 0.45773833 1.0
O O27 1 0.93310567 0.20663233 0.45773833 1.0
O O28 1 0.05725633 0.18236167 0.83712967 1.0
O O29 1 0.79336767 0.72647333 0.45773833 1.0
O O30 1 0.64266800 0.15344800 0.47488500 1.0
O O31 1 0.51078000 0.35733200 0.47488500 1.0
O O32 1 0.84655200 0.48922000 0.47488500 1.0
O O33 1 0.68556700 0.94288900 0.47868900 1.0
O O34 1 0.25732200 0.31443300 0.47868900 1.0
O O35 1 0.05711100 0.74267800 0.47868900 1.0
O O36 1 0.48430500 0.20822800 0.17046300 1.0
O O37 1 0.79177200 0.27607700 0.17046300 1.0
O O38 1 0.94019333 0.40022767 0.79107167 1.0
O O39 1 0.59977233 0.53996567 0.79107167 1.0
O O40 1 0.72392300 0.51569500 0.17046300 1.0
O O41 1 0.46003433 0.05980667 0.79107167 1.0
O O42 1 0.30933467 0.48678133 0.80821833 1.0
O O43 1 0.17744667 0.69066533 0.80821833 1.0
O O44 1 0.51321867 0.82255333 0.80821833 1.0
O O45 1 0.35223367 0.27622233 0.81202233 1.0
O O46 1 0.92398867 0.64776633 0.81202233 1.0
O O47 1 0.72377767 0.07601133 0.81202233 1.0
O O48 1 0.15097167 0.54156133 0.50379633 1.0
O O49 1 0.45843867 0.60941033 0.50379633 1.0
O O50 1 0.60686000 0.73356100 0.12440500 1.0
O O51 1 0.26643900 0.87329900 0.12440500 1.0
O O52 1 0.39058967 0.84902833 0.50379633 1.0
O O53 1 0.12670100 0.39314000 0.12440500 1.0
O O54 1 0.97600133 0.82011467 0.14155167 1.0
O O55 1 0.84411333 0.02399867 0.14155167 1.0
O O56 1 0.17988533 0.15588667 0.14155167 1.0
O O57 1 0.01890033 0.60955567 0.14535567 1.0
O O58 1 0.59065533 0.98109967 0.14535567 1.0
O O59 1 0.39044433 0.40934467 0.14535567 1.0
|
[
[
1.844552595929885,
2.9534923601285152,
1.346133805883222
],
[
5.319944690935452,
2.115084686080228,
0.5597901001012001
],
[
0.40080532928576595,
5.708517276848403,
-0.5839039514723874
],
[
0.9546877958477905,
2.8650900449745356,
4.895773533567278
],
[
0.06610220726611692,
0.1058426659011512,
0.048240649814357765
],
[
3.771814432496554,
4.7108507383882365,
-1.2584231170232896
],
[
4.254210442371707,
2.023888869480176,
3.9759155350331525
],
[
-0.412237826079097,
5.456434517425555,
2.8389640147242097
],
[
-0.29899128055037455,
2.0218157048849794,
-0.6825185231419155
],
[
2.142004902898628,
0.2211668388068931,
-0.07659269032745815
],
[
4.1122795774829894,
1.5738188912159488,
2.0448109652709734
],
[
0.00934245472365324,
3.5674594693565895,
3.292741871044481
],
[
-0.055913218734870575,
0.6185175298226182,
2.063317053476207
],
[
1.8283629867392985,
4.385820695920804,
-0.9953204726651902
],
[
-2.4302547965567722,
5.167960106040677,
2.7720108462973694
],
[
4.38145606475303,
0.08395145331118246,
4.592797924921122
],
[
3.8106413537060795,
3.9739344271500494,
-3.1598806197328164
],
[
-0.6696006650266431,
4.894448789403623,
0.8814589683700603
],
[
2.2703938037471345,
1.5460244302871133,
4.199534512994374
],
[
4.119309960727303,
2.718539562403274,
-0.9065263654390678
]
] |
[
[
6.517379026286743,
0,
-2.087098006285107
],
[
-2.8598674196848,
5.856397161575343,
-2.087098006285107
],
[
0,
0,
6.84340698
]
] |
[
19,
30,
30,
30,
30,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.921373
| 2.1347
| 0
| 146
| 146
|
[
"K",
"O",
"Sb",
"Zn"
] |
mp-1176732
|
mp-1176732
|
LiCuS
|
# generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99701072
_cell_length_b 6.98023737
_cell_length_c 6.06425988
_cell_angle_alpha 64.42967935
_cell_angle_beta 64.14411161
_cell_angle_gamma 51.42620904
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuS
_chemical_formula_sum 'Li4 Cu4 S4'
_cell_volume 202.93831633
_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 0.63919500 0.63919500 0.36080500 1
Li Li1 1 0.88919500 0.88919500 0.61080500 1
Li Li2 1 0.36080500 0.36080500 0.63919500 1
Li Li3 1 0.61080500 0.61080500 0.88919500 1
Cu Cu4 1 0.62500000 0.12500000 0.12500000 1
Cu Cu5 1 0.12500000 0.12500000 0.12500000 1
Cu Cu6 1 0.12500000 0.62500000 0.12500000 1
Cu Cu7 1 0.12500000 0.12500000 0.62500000 1
S S8 1 0.97961900 0.52038100 0.97961900 1
S S9 1 0.52038100 0.97961900 0.52038100 1
S S10 1 0.27038100 0.72961900 0.27038100 1
S S11 1 0.72961900 0.27038100 0.72961900 1
|
# generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54877800
_cell_length_b 8.60345200
_cell_length_c 11.03690399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuS
_chemical_formula_sum 'Li16 Cu16 S16'
_cell_volume 811.75326441
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.13919500 1.0
Li Li1 1 0.25000000 0.75000000 0.38919500 1.0
Li Li2 1 0.00000000 0.00000000 0.36080500 1.0
Li Li3 1 0.25000000 0.75000000 0.11080500 1.0
Li Li4 1 0.50000000 0.50000000 0.63919500 1.0
Li Li5 1 0.25000000 0.25000000 0.88919500 1.0
Li Li6 1 0.00000000 0.50000000 0.86080500 1.0
Li Li7 1 0.25000000 0.25000000 0.61080500 1.0
Li Li8 1 0.00000000 0.00000000 0.63919500 1.0
Li Li9 1 0.75000000 0.75000000 0.88919500 1.0
Li Li10 1 0.50000000 0.00000000 0.86080500 1.0
Li Li11 1 0.75000000 0.75000000 0.61080500 1.0
Li Li12 1 0.00000000 0.50000000 0.13919500 1.0
Li Li13 1 0.75000000 0.25000000 0.38919500 1.0
Li Li14 1 0.50000000 0.50000000 0.36080500 1.0
Li Li15 1 0.75000000 0.25000000 0.11080500 1.0
Cu Cu16 1 0.37500000 0.12500000 0.37500000 1.0
Cu Cu17 1 0.37500000 0.37500000 0.12500000 1.0
Cu Cu18 1 0.12500000 0.37500000 0.37500000 1.0
Cu Cu19 1 0.12500000 0.12500000 0.12500000 1.0
Cu Cu20 1 0.37500000 0.62500000 0.87500000 1.0
Cu Cu21 1 0.37500000 0.87500000 0.62500000 1.0
Cu Cu22 1 0.12500000 0.87500000 0.87500000 1.0
Cu Cu23 1 0.12500000 0.62500000 0.62500000 1.0
Cu Cu24 1 0.87500000 0.12500000 0.87500000 1.0
Cu Cu25 1 0.87500000 0.37500000 0.62500000 1.0
Cu Cu26 1 0.62500000 0.37500000 0.87500000 1.0
Cu Cu27 1 0.62500000 0.12500000 0.62500000 1.0
Cu Cu28 1 0.87500000 0.62500000 0.37500000 1.0
Cu Cu29 1 0.87500000 0.87500000 0.12500000 1.0
Cu Cu30 1 0.62500000 0.87500000 0.37500000 1.0
Cu Cu31 1 0.62500000 0.62500000 0.12500000 1.0
S S32 1 0.25000000 0.52038100 0.25000000 1.0
S S33 1 0.25000000 0.97961900 0.25000000 1.0
S S34 1 0.50000000 0.22961900 0.00000000 1.0
S S35 1 0.50000000 0.77038100 0.00000000 1.0
S S36 1 0.25000000 0.02038100 0.75000000 1.0
S S37 1 0.25000000 0.47961900 0.75000000 1.0
S S38 1 0.50000000 0.72961900 0.50000000 1.0
S S39 1 0.50000000 0.27038100 0.50000000 1.0
S S40 1 0.75000000 0.52038100 0.75000000 1.0
S S41 1 0.75000000 0.97961900 0.75000000 1.0
S S42 1 0.00000000 0.22961900 0.50000000 1.0
S S43 1 0.00000000 0.77038100 0.50000000 1.0
S S44 1 0.75000000 0.02038100 0.25000000 1.0
S S45 1 0.75000000 0.47961900 0.25000000 1.0
S S46 1 0.00000000 0.72961900 0.00000000 1.0
S S47 1 0.00000000 0.27038100 0.00000000 1.0
|
[
[
2.66866582207345,
3.397158554215602,
-1.402889777773431
],
[
4.3600570726456995,
2.06847225574033,
2.087228907733031
],
[
1.506375944638508,
1.9175866396854795,
3.1482331651738624
],
[
3.197767195210757,
0.5889003412102101,
-0.3418855193196756
],
[
2.2855856997478448,
4.650402044663445,
1.3090075402970927
],
[
-0.44956599250239343,
4.650402044663445,
-0.8723876495594781
],
[
-0.44956599250239343,
4.650402044663445,
2.6177310354405217
],
[
0.1980648163918654,
1.9930294477129051,
0.4363358465968766
],
[
5.332414404188825,
0.10831982179689724,
0.8726716946718518
],
[
2.2254098636676303,
2.549052775153643,
0.8726716937415055
],
[
0.5340186130953827,
3.8777390736289123,
4.362790378235042
],
[
3.6410231536165765,
1.437006120272168,
4.362790379165389
]
] |
[
[
5.470303384500475,
0,
-2.6174469902868576
],
[
-1.2952616177885177,
5.31474519390108,
-2.617446992312709
],
[
0,
0,
6.98023737
]
] |
[
3,
3,
3,
3,
29,
29,
29,
29,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.903504
| 1.5798
| 0.005551
| 70
| 70
|
[
"Cu",
"Li",
"S"
] |
mp-1216387
|
mp-1216387
|
VCu(PS3)2
|
# generated using pymatgen
data_VCu(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99374400
_cell_length_b 6.01412795
_cell_length_c 7.16583431
_cell_angle_alpha 82.58426834
_cell_angle_beta 106.03387656
_cell_angle_gamma 119.27010768
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCu(PS3)2
_chemical_formula_sum 'V1 Cu1 P2 S6'
_cell_volume 216.55716693
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34874300 0.65157000 0.01078100 1
Cu Cu1 1 0.59332700 0.33409900 0.79538900 1
P P2 1 0.05090100 0.99913500 0.16148900 1
P P3 1 0.95051200 0.00525100 0.84263400 1
S S4 1 0.57261700 0.69821500 0.75648600 1
S S5 1 0.11123500 0.69211900 0.22680500 1
S S6 1 0.73545700 0.96839400 0.23649100 1
S S7 1 0.22848800 0.95724000 0.76155900 1
S S8 1 0.95896300 0.34887500 0.75666000 1
S S9 1 0.38575600 0.34710400 0.23970500 1
|
# generated using pymatgen
data_VCu(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99374400
_cell_length_b 6.01412795
_cell_length_c 7.16583431
_cell_angle_alpha 82.58426834
_cell_angle_beta 106.03387656
_cell_angle_gamma 119.27010768
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCu(PS3)2
_chemical_formula_sum 'V1 Cu1 P2 S6'
_cell_volume 216.55716711
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34874300 0.65157000 0.01078100 1.0
Cu Cu1 1 0.59332700 0.33409900 0.79538900 1.0
P P2 1 0.05090100 0.99913500 0.16148900 1.0
P P3 1 0.95051200 0.00525100 0.84263400 1.0
S S4 1 0.57261700 0.69821500 0.75648600 1.0
S S5 1 0.11123500 0.69211900 0.22680500 1.0
S S6 1 0.73545700 0.96839400 0.23649100 1.0
S S7 1 0.22848800 0.95724000 0.76155900 1.0
S S8 1 0.95896300 0.34887500 0.75666000 1.0
S S9 1 0.38575600 0.34710400 0.23970500 1.0
|
[
[
2.997252968661836,
1.8279117570995735,
7.936387653050658
],
[
5.3066773025604785,
3.493408337296913,
2.965357751200863
],
[
0.2956727138285416,
0.004537909106251298,
6.0935692447120156
],
[
8.297018432185348,
5.21859022605127,
3.4733917440613093
],
[
4.1545922679234,
1.583205664312185,
2.9272066526903533
],
[
1.514055721816145,
1.6151861197014432,
5.963724158714342
],
[
4.32630560569627,
0.1658094279909565,
6.713266028562192
],
[
1.4375081366932376,
0.22432484784197002,
2.1200835838416294
],
[
7.371041413470361,
3.4158914067142896,
3.8367263631654778
],
[
4.074060667001398,
3.4251823165722906,
6.593567303010006
]
] |
[
[
5.760578699053813,
0,
1.6555060222009121
],
[
2.836413257807056,
5.246137695088178,
0.7762307093142243
],
[
0,
0,
7.16583431
]
] |
[
23,
29,
15,
15,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.675451
| 0
| 0.055254
| 1
| 1
|
[
"Cu",
"P",
"S",
"V"
] |
mp-1104817
|
mp-1104817
|
Rb3Na(WO4)2
|
# generated using pymatgen
data_Rb3Na(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35799389
_cell_length_b 6.35822269
_cell_length_c 8.02292701
_cell_angle_alpha 89.99999821
_cell_angle_beta 90.00444490
_cell_angle_gamma 120.00117881
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Na(WO4)2
_chemical_formula_sum 'Rb3 Na1 W2 O8'
_cell_volume 280.87569040
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1
Rb Rb1 1 0.33338500 0.66669200 0.83138700 1
Rb Rb2 1 0.66661500 0.33330800 0.16861300 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
W W4 1 0.33335800 0.66667900 0.27634600 1
W W5 1 0.66664200 0.33332100 0.72365400 1
O O6 1 0.17850800 0.82152200 0.19537900 1
O O7 1 0.17850800 0.35698600 0.19537900 1
O O8 1 0.64302900 0.82151400 0.19536400 1
O O9 1 0.82149200 0.17847800 0.80462100 1
O O10 1 0.82149200 0.64301400 0.80462100 1
O O11 1 0.35697100 0.17848600 0.80463600 1
O O12 1 0.33339400 0.66669700 0.50135900 1
O O13 1 0.66660600 0.33330300 0.49864100 1
|
# generated using pymatgen
data_Rb3Na(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35810829
_cell_length_b 6.35810829
_cell_length_c 8.02292701
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Na(WO4)2
_chemical_formula_sum 'Rb3 Na1 W2 O8'
_cell_volume 280.87902813
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb1 1 0.33333333 0.66666667 0.83138700 1.0
Rb Rb2 1 0.66666667 0.33333333 0.16861300 1.0
Na Na3 1 0.00000000 0.00000000 0.00000000 1.0
W W4 1 0.33333333 0.66666667 0.27634600 1.0
W W5 1 0.66666667 0.33333333 0.72365400 1.0
O O6 1 0.17849300 0.82150700 0.19537900 1.0
O O7 1 0.17849300 0.35698600 0.19537900 1.0
O O8 1 0.64301400 0.82150700 0.19537900 1.0
O O9 1 0.82150700 0.17849300 0.80462100 1.0
O O10 1 0.82150700 0.64301400 0.80462100 1.0
O O11 1 0.35698600 0.17849300 0.80462100 1.0
O O12 1 0.33333333 0.66666667 0.50135900 1.0
O O13 1 0.66666667 0.33333333 0.49864100 1.0
|
[
[
0,
0,
4.011463505
],
[
3.178756982577616,
1.8351541710038335,
1.3524410560750946
],
[
6.357842437917816,
3.6708773279935074,
6.6694996953705274
],
[
0,
0,
0
],
[
3.1789212189589073,
1.8354386639967535,
5.805494461148369
],
[
6.357842437917816,
3.6708773279935074,
2.216446264813117
],
[
3.1787549869099716,
3.5406382712736253,
6.455010395351873
],
[
4.655620063105,
0.9827562656184379,
6.455010487627181
],
[
1.7021756192926285,
0.9827948098303815,
6.455359860218703
],
[
6.3580086699667495,
1.9656777207166352,
1.5669303306096127
],
[
4.881143593771721,
4.523559726371823,
1.566930238334304
],
[
7.834588037584092,
4.523521182159879,
1.5665808657427829
],
[
3.1787283736595846,
1.8351046141599054,
4.000231615770546
],
[
6.357842437917816,
3.6708773279935074,
4.021709140114248
]
] |
[
[
6.357994986724294,
0,
-0.0004930426993885179
],
[
3.178768670152427,
5.5063159919902604,
-0.0004932413391253494
],
[
0,
0,
8.02292701
]
] |
[
37,
37,
37,
11,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.239097
| 4.6081
| 0.002554
| 164
| 164
|
[
"Na",
"O",
"Rb",
"W"
] |
mp-1248625
|
mp-1248625
|
MgMn(SiO3)2
|
# generated using pymatgen
data_MgMn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47431510
_cell_length_b 6.88161282
_cell_length_c 6.88169865
_cell_angle_alpha 85.43523048
_cell_angle_beta 74.31265868
_cell_angle_gamma 74.31425770
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn(SiO3)2
_chemical_formula_sum 'Mg2 Mn2 Si4 O12'
_cell_volume 240.29064882
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74998400 0.24166900 0.75835200 1
Mg Mg1 1 0.25000700 0.75835400 0.24164500 1
Mn Mn2 1 0.74999400 0.89530600 0.10470800 1
Mn Mn3 1 0.24997900 0.10462300 0.89534300 1
Si Si4 1 0.20954900 0.21198500 0.38419900 1
Si Si5 1 0.29045600 0.61579700 0.78800900 1
Si Si6 1 0.70954700 0.38421300 0.21198800 1
Si Si7 1 0.79045900 0.78802200 0.61578900 1
O O8 1 0.42693600 0.34648300 0.35280600 1
O O9 1 0.07307500 0.64722100 0.65350600 1
O O10 1 0.57308700 0.65351200 0.64719700 1
O O11 1 0.92694700 0.35280500 0.34647100 1
O O12 1 0.12839000 0.14343500 0.61830600 1
O O13 1 0.37157300 0.38168600 0.85656500 1
O O14 1 0.87160500 0.85656200 0.38169100 1
O O15 1 0.62840700 0.61830800 0.14344500 1
O O16 1 0.83244500 0.21665800 0.03037900 1
O O17 1 0.66753700 0.96962900 0.78334300 1
O O18 1 0.33246400 0.03038600 0.21664800 1
O O19 1 0.16755700 0.78335000 0.96961100 1
|
# generated using pymatgen
data_MgMn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11198840
_cell_length_b 9.33683207
_cell_length_c 5.47431510
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.59253291
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn(SiO3)2
_chemical_formula_sum 'Mg4 Mn4 Si8 O24'
_cell_volume 480.58129812
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.25833100 0.75000000 1.0
Mg Mg1 1 0.50000000 0.74166900 0.25000000 1.0
Mg Mg2 1 0.00000000 0.75833100 0.75000000 1.0
Mg Mg3 1 0.00000000 0.24166900 0.25000000 1.0
Mn Mn4 1 0.50000000 0.60469050 0.75000000 1.0
Mn Mn5 1 0.50000000 0.39530950 0.25000000 1.0
Mn Mn6 1 0.00000000 0.10469050 0.75000000 1.0
Mn Mn7 1 0.00000000 0.89530950 0.25000000 1.0
Si Si8 1 0.70191850 0.08609650 0.20956500 1.0
Si Si9 1 0.29808150 0.08609650 0.29043500 1.0
Si Si10 1 0.70191850 0.91390350 0.70956500 1.0
Si Si11 1 0.29808150 0.91390350 0.79043500 1.0
Si Si12 1 0.20191850 0.58609650 0.20956500 1.0
Si Si13 1 0.79808150 0.58609650 0.29043500 1.0
Si Si14 1 0.20191850 0.41390350 0.70956500 1.0
Si Si15 1 0.79808150 0.41390350 0.79043500 1.0
O O16 1 0.65036600 0.00315100 0.42695200 1.0
O O17 1 0.34963400 0.00315100 0.07304800 1.0
O O18 1 0.34963400 0.99684900 0.57304800 1.0
O O19 1 0.65036600 0.99684900 0.92695200 1.0
O O20 1 0.61914000 0.23742500 0.12840600 1.0
O O21 1 0.38086000 0.23742500 0.37159400 1.0
O O22 1 0.38086000 0.76257500 0.87159400 1.0
O O23 1 0.61914000 0.76257500 0.62840600 1.0
O O24 1 0.87649200 0.90685000 0.83246100 1.0
O O25 1 0.12350800 0.90685000 0.66753900 1.0
O O26 1 0.87649200 0.09315000 0.33246100 1.0
O O27 1 0.12350800 0.09315000 0.16753900 1.0
O O28 1 0.15036600 0.50315100 0.42695200 1.0
O O29 1 0.84963400 0.50315100 0.07304800 1.0
O O30 1 0.84963400 0.49684900 0.57304800 1.0
O O31 1 0.15036600 0.49684900 0.92695200 1.0
O O32 1 0.11914000 0.73742500 0.12840600 1.0
O O33 1 0.88086000 0.73742500 0.37159400 1.0
O O34 1 0.88086000 0.26257500 0.87159400 1.0
O O35 1 0.11914000 0.26257500 0.62840600 1.0
O O36 1 0.37649200 0.40685000 0.83246100 1.0
O O37 1 0.62350800 0.40685000 0.66753900 1.0
O O38 1 0.37649200 0.59315000 0.33246100 1.0
O O39 1 0.62350800 0.59315000 0.16753900 1.0
|
[
[
4.3825728494913605,
1.6010989222737655,
6.461224334401683
],
[
2.6665120345002458,
5.024226409270527,
2.448320720101274
],
[
5.545240723352159,
5.931557095470399,
2.321042049651088
],
[
1.5035820968361508,
0.6931454698163527,
6.58879649127512
],
[
1.4814629352239255,
1.4044372883497849,
3.070213552546098
],
[
2.6261304698723333,
4.0797616286715215,
6.190029609441239
],
[
4.422994536058946,
2.545477575624388,
2.7195260874737284
],
[
5.567683086674082,
5.220782040427267,
5.839285966979482
],
[
2.8664102413032704,
2.295509800124058,
3.2496118269739203
],
[
1.5363379726485067,
4.287951063532968,
4.959866106386689
],
[
4.182793492436054,
4.329630026577562,
5.660006548686641
],
[
5.512915629960655,
2.337394143530183,
3.949588843002843
],
[
0.9317931810705645,
0.9502816824513594,
4.523593355447075
],
[
2.637239896129695,
2.5287357635732532,
6.65366180512599
],
[
6.117266538698007,
5.674871394596168,
4.385943380125438
],
[
4.411735431503225,
4.0963974379554156,
2.2559405466729703
],
[
4.772689003235004,
1.4353967215571275,
1.5598932571470432
],
[
5.242856229506616,
6.42395982482399,
6.909856998357243
],
[
1.8062671290458694,
0.20131250533668216,
1.9996571863906358
],
[
2.276427174918578,
5.189829232392877,
7.349611692329549
]
] |
[
[
5.270405118965457,
0,
1.480187723253613
],
[
1.7786862888875759,
6.625172952566384,
0.5476800513936212
],
[
0,
0,
6.88169865
]
] |
[
12,
12,
25,
25,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.992132
| 3.3346
| 0.026166
| 15
| 15
|
[
"Mg",
"Mn",
"O",
"Si"
] |
mp-1188237
|
mp-1188237
|
Tm3Ir
|
# generated using pymatgen
data_Tm3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27389000
_cell_length_b 7.20912500
_cell_length_c 9.11461300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Ir
_chemical_formula_sum 'Tm12 Ir4'
_cell_volume 412.24717608
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.32862500 0.67685900 0.06231100 1
Tm Tm1 1 0.17137500 0.17685900 0.43768900 1
Tm Tm2 1 0.67137500 0.32314100 0.56231100 1
Tm Tm3 1 0.82862500 0.82314100 0.93768900 1
Tm Tm4 1 0.67137500 0.32314100 0.93768900 1
Tm Tm5 1 0.82862500 0.82314100 0.56231100 1
Tm Tm6 1 0.32862500 0.67685900 0.43768900 1
Tm Tm7 1 0.17137500 0.17685900 0.06231100 1
Tm Tm8 1 0.86668800 0.53473500 0.25000000 1
Tm Tm9 1 0.63331200 0.03473500 0.25000000 1
Tm Tm10 1 0.13331200 0.46526500 0.75000000 1
Tm Tm11 1 0.36668800 0.96526500 0.75000000 1
Ir Ir12 1 0.04622300 0.88201200 0.25000000 1
Ir Ir13 1 0.45377700 0.38201200 0.25000000 1
Ir Ir14 1 0.95377700 0.11798800 0.75000000 1
Ir Ir15 1 0.54622300 0.61798800 0.75000000 1
|
# generated using pymatgen
data_Tm3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27389000
_cell_length_b 7.20912500
_cell_length_c 9.11461300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Ir
_chemical_formula_sum 'Tm12 Ir4'
_cell_volume 412.24717608
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.32862500 0.67685900 0.06231100 1.0
Tm Tm1 1 0.17137500 0.17685900 0.43768900 1.0
Tm Tm2 1 0.67137500 0.32314100 0.56231100 1.0
Tm Tm3 1 0.82862500 0.82314100 0.93768900 1.0
Tm Tm4 1 0.67137500 0.32314100 0.93768900 1.0
Tm Tm5 1 0.82862500 0.82314100 0.56231100 1.0
Tm Tm6 1 0.32862500 0.67685900 0.43768900 1.0
Tm Tm7 1 0.17137500 0.17685900 0.06231100 1.0
Tm Tm8 1 0.86668800 0.53473500 0.25000000 1.0
Tm Tm9 1 0.63331200 0.03473500 0.25000000 1.0
Tm Tm10 1 0.13331200 0.46526500 0.75000000 1.0
Tm Tm11 1 0.36668800 0.96526500 0.75000000 1.0
Ir Ir12 1 0.04622300 0.88201200 0.25000000 1.0
Ir Ir13 1 0.45377700 0.38201200 0.25000000 1.0
Ir Ir14 1 0.95377700 0.11798800 0.75000000 1.0
Ir Ir15 1 0.54622300 0.61798800 0.75000000 1.0
|
[
[
2.0617571012499996,
4.879561138375,
0.5679406506430005
],
[
1.0751878987499999,
1.274998638375,
3.989365849357
],
[
4.21213289875,
2.329563861625,
5.125247150643
],
[
5.198702101249999,
5.934126361625,
8.546672349357001
],
[
4.21213289875,
2.329563861625,
8.546672349357001
],
[
5.198702101249999,
5.934126361625,
5.125247150643001
],
[
2.0617571012499996,
4.879561138375,
3.9893658493570006
],
[
1.0751878987499999,
1.274998638375,
0.5679406506430001
],
[
5.43750517632,
3.854971456875,
2.2786532500000005
],
[
3.97332982368,
0.25040895687500003,
2.2786532500000005
],
[
0.8363848236799998,
3.354153543125,
6.835959750000001
],
[
2.3005601763199994,
6.958716043125,
6.835959750000001
],
[
0.2899980174699996,
6.3585347595,
2.2786532500000005
],
[
2.84694698253,
2.7539722595000002,
2.2786532500000005
],
[
5.983891982529999,
0.8505902405,
6.835959750000001
],
[
3.4269430174699993,
4.4551527405,
6.835959750000001
]
] |
[
[
6.27389,
0,
3.8416496533512937e-16
],
[
-4.4143159279515814e-16,
7.209125,
4.4143159279515814e-16
],
[
0,
0,
9.114613
]
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.632015
| 0
| 0
| 62
| 62
|
[
"Ir",
"Tm"
] |
mp-1224053
|
mp-1224053
|
In2CuAg(TeSe)2
|
# generated using pymatgen
data_In2CuAg(TeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21889509
_cell_length_b 6.18183569
_cell_length_c 7.64322990
_cell_angle_alpha 65.77086689
_cell_angle_beta 65.62069427
_cell_angle_gamma 89.15672337
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2CuAg(TeSe)2
_chemical_formula_sum 'In2 Cu1 Ag1 Te2 Se2'
_cell_volume 239.79190542
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24187800 0.74187800 0.51624500 1
In In1 1 0.50601300 0.50601300 0.98797400 1
Cu Cu2 1 0.01047800 0.01047800 0.97904300 1
Ag Ag3 1 0.73902100 0.23902100 0.52195700 1
Te Te4 1 0.10974800 0.11761600 0.23579700 1
Te Te5 1 0.65445400 0.64658700 0.23579700 1
Se Se6 1 0.35254500 0.88203600 0.76159300 1
Se Se7 1 0.88586200 0.35637100 0.76159300 1
|
# generated using pymatgen
data_In2CuAg(TeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70391578
_cell_length_b 12.47615800
_cell_length_c 6.18183569
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.40459578
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2CuAg(TeSe)2
_chemical_formula_sum 'In4 Cu2 Ag2 Te4 Se4'
_cell_volume 479.58381086
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.25812300 0.00000000 1.0
In In1 1 0.00000000 0.49398750 0.50000000 1.0
In In2 1 0.00000000 0.75812300 0.00000000 1.0
In In3 1 0.50000000 0.99398750 0.50000000 1.0
Cu Cu4 1 0.50000000 0.48952200 0.50000000 1.0
Cu Cu5 1 0.00000000 0.98952200 0.50000000 1.0
Ag Ag6 1 0.00000000 0.26097900 0.00000000 1.0
Ag Ag7 1 0.50000000 0.76097900 0.00000000 1.0
Te Te8 1 0.77235300 0.11789900 0.03683800 1.0
Te Te9 1 0.22764700 0.11789900 0.96316200 1.0
Te Te10 1 0.27235300 0.61789900 0.03683800 1.0
Te Te11 1 0.72764700 0.61789900 0.96316200 1.0
Se Se12 1 0.26665800 0.38079700 0.50382500 1.0
Se Se13 1 0.73334200 0.38079700 0.49617500 1.0
Se Se14 1 0.76665800 0.88079700 0.50382500 1.0
Se Se15 1 0.23334200 0.88079700 0.49617500 1.0
|
[
[
0.5567327087916971,
4.219165043364465,
1.3885849170398907
],
[
2.208327013040483,
2.749178472958814,
5.0545639153859305
],
[
4.423568564085907,
5.506972007196853,
2.5188349677867987
],
[
3.999071932457097,
1.4524225307433563,
1.4329128349836466
],
[
0.938717950931238,
4.954506158883798,
-1.311378936004684
],
[
4.585806596740387,
1.9230619927589725,
-1.2559804802858536
],
[
2.872719227066225,
3.6032716411758794,
2.5778682994583186
],
[
0.5319177266239312,
0.6352105066460717,
5.214888384443315
]
] |
[
[
5.664786196774939,
0,
-2.474932290586128
],
[
-1.1943709570206902,
5.565285064098477,
-2.5051419745742938
],
[
0,
0,
7.606127146473218
]
] |
[
49,
49,
29,
47,
52,
52,
34,
34
] |
[
1,
1,
1
] | -0.558173
| 0.0679
| 0.024869
| 5
| 5
|
[
"Ag",
"Cu",
"In",
"Se",
"Te"
] |
mp-23299
|
mp-23299
|
RbCl
|
# generated using pymatgen
data_RbCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99637900
_cell_length_b 3.99637900
_cell_length_c 3.99637900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCl
_chemical_formula_sum 'Rb1 Cl1'
_cell_volume 63.82634929
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Cl Cl1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_RbCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99637900
_cell_length_b 3.99637900
_cell_length_c 3.99637900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCl
_chemical_formula_sum 'Rb1 Cl1'
_cell_volume 63.82634929
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9981894999999998,
1.9981895,
1.9981895000000003
]
] |
[
[
3.996379,
0,
2.4470763752648504e-16
],
[
-2.4470763752648504e-16,
3.996379,
2.4470763752648504e-16
],
[
0,
0,
3.996379
]
] |
[
37,
17
] |
[
1,
1,
1
] | -2.183556
| 4.7979
| 0.061314
| 221
| 221
|
[
"Rb",
"Cl"
] |
mp-4208
|
mp-4208
|
Ca2RuO4
|
# generated using pymatgen
data_Ca2RuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84592590
_cell_length_b 6.84592590
_cell_length_c 5.33841800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.13362728
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2RuO4
_chemical_formula_sum 'Ca4 Ru2 O8'
_cell_volume 179.56870227
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34637800 0.65362200 0.00000000 1
Ca Ca1 1 0.15362200 0.84637800 0.50000000 1
Ca Ca2 1 0.84637800 0.15362200 0.50000000 1
Ca Ca3 1 0.65362200 0.34637800 0.00000000 1
Ru Ru4 1 0.00000000 0.00000000 0.00000000 1
Ru Ru5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.66593800 0.33406200 0.50000000 1
O O7 1 0.83406200 0.16593800 0.00000000 1
O O8 1 0.33406200 0.66593800 0.50000000 1
O O9 1 0.16593800 0.83406200 0.00000000 1
O O10 1 0.81888100 0.81888100 0.31869600 1
O O11 1 0.68111900 0.68111900 0.81869600 1
O O12 1 0.18111900 0.18111900 0.68130400 1
O O13 1 0.31888100 0.31888100 0.18130400 1
|
# generated using pymatgen
data_Ca2RuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33513200
_cell_length_b 12.60964600
_cell_length_c 5.33841800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2RuO4
_chemical_formula_sum 'Ca8 Ru4 O16'
_cell_volume 359.13740459
_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 0.50000000 0.34637800 0.50000000 1.0
Ca Ca1 1 0.50000000 0.15362200 0.00000000 1.0
Ca Ca2 1 0.00000000 0.34637800 0.00000000 1.0
Ca Ca3 1 0.00000000 0.15362200 0.50000000 1.0
Ca Ca4 1 0.00000000 0.84637800 0.50000000 1.0
Ca Ca5 1 0.00000000 0.65362200 0.00000000 1.0
Ca Ca6 1 0.50000000 0.84637800 0.00000000 1.0
Ca Ca7 1 0.50000000 0.65362200 0.50000000 1.0
Ru Ru8 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru9 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru10 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.00000000 0.16593800 0.00000000 1.0
O O13 1 0.00000000 0.33406200 0.50000000 1.0
O O14 1 0.50000000 0.33406200 0.00000000 1.0
O O15 1 0.50000000 0.16593800 0.50000000 1.0
O O16 1 0.31888100 0.00000000 0.81869600 1.0
O O17 1 0.18111900 0.00000000 0.31869600 1.0
O O18 1 0.68111900 0.00000000 0.18130400 1.0
O O19 1 0.81888100 0.00000000 0.68130400 1.0
O O20 1 0.50000000 0.66593800 0.00000000 1.0
O O21 1 0.50000000 0.83406200 0.50000000 1.0
O O22 1 0.00000000 0.83406200 0.00000000 1.0
O O23 1 0.00000000 0.66593800 0.50000000 1.0
O O24 1 0.81888100 0.50000000 0.81869600 1.0
O O25 1 0.68111900 0.50000000 0.31869600 1.0
O O26 1 0.18111900 0.50000000 0.18130400 1.0
O O27 1 0.31888100 0.50000000 0.68130400 1.0
|
[
[
1.701908369887147,
5.338418,
4.022480056191609
],
[
0.7548128564712635,
2.669209,
1.784008889687762
],
[
4.158629596245553,
2.669209,
2.9830431020709787
],
[
3.2115340828296723,
5.338418,
0.7445719355671319
],
[
0,
0,
0
],
[
2.4567212263584084,
2.669209,
5.80648894587937
],
[
3.2720480400773315,
2.669209,
0.8875973712820315
],
[
4.098115638997892,
5.435097795362921e-32,
2.840017666356077
],
[
1.6413944126394862,
2.669209,
3.8794546204767086
],
[
0.8153268137189227,
5.435097795362921e-32,
1.9270343254026623
],
[
4.023524669123199,
1.7013324629279998,
-1.7023503448545108
],
[
3.3466390099520265,
4.370541462927999,
5.429965382492622
],
[
0.8899177835936182,
3.637085537072,
6.469402336613252
],
[
1.5668034427647912,
0.9678765370719999,
6.183012509266119
]
] |
[
[
4.913442452716815,
0,
-2.07887390824126
],
[
2.0438500056588206e-15,
5.338418,
3.2688382581053077e-16
],
[
0,
0,
6.8459259
]
] |
[
20,
20,
20,
20,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.503245
| 0
| 0.031825
| 64
| 64
|
[
"Ca",
"O",
"Ru"
] |
mp-23484
|
mp-23484
|
CsAuCl3
|
# generated using pymatgen
data_CsAuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80710235
_cell_length_b 7.80710235
_cell_length_c 7.80710235
_cell_angle_alpha 121.74835719
_cell_angle_beta 121.74835719
_cell_angle_gamma 86.99752559
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAuCl3
_chemical_formula_sum 'Cs2 Au2 Cl6'
_cell_volume 327.09609794
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Cs Cs1 1 0.75000000 0.25000000 0.50000000 1
Au Au2 1 0.50000000 0.50000000 0.00000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.29517100 0.29517100 0.00000000 1
Cl Cl5 1 0.70482900 0.70482900 0.00000000 1
Cl Cl6 1 0.78033300 0.78033300 0.56066600 1
Cl Cl7 1 0.78033300 0.21966700 0.00000000 1
Cl Cl8 1 0.21966700 0.21966700 0.43933400 1
Cl Cl9 1 0.21966700 0.78033300 0.00000000 1
|
# generated using pymatgen
data_CsAuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59988800
_cell_length_b 7.59988800
_cell_length_c 11.32637600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAuCl3
_chemical_formula_sum 'Cs4 Au4 Cl12'
_cell_volume 654.19219551
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.75000000 1.0
Cs Cs1 1 0.50000000 0.00000000 0.75000000 1.0
Cs Cs2 1 0.50000000 0.00000000 0.25000000 1.0
Cs Cs3 1 0.00000000 0.50000000 0.25000000 1.0
Au Au4 1 0.50000000 0.50000000 0.00000000 1.0
Au Au5 1 0.00000000 0.00000000 0.00000000 1.0
Au Au6 1 0.00000000 0.00000000 0.50000000 1.0
Au Au7 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl8 1 0.00000000 0.00000000 0.70482900 1.0
Cl Cl9 1 0.50000000 0.50000000 0.79517100 1.0
Cl Cl10 1 0.78033300 0.78033300 0.00000000 1.0
Cl Cl11 1 0.78033300 0.21966700 0.00000000 1.0
Cl Cl12 1 0.21966700 0.21966700 0.00000000 1.0
Cl Cl13 1 0.21966700 0.78033300 0.00000000 1.0
Cl Cl14 1 0.50000000 0.50000000 0.20482900 1.0
Cl Cl15 1 0.00000000 0.00000000 0.29517100 1.0
Cl Cl16 1 0.28033300 0.28033300 0.50000000 1.0
Cl Cl17 1 0.28033300 0.71966700 0.50000000 1.0
Cl Cl18 1 0.71966700 0.71966700 0.50000000 1.0
Cl Cl19 1 0.71966700 0.28033300 0.50000000 1.0
|
[
[
0.11392416566446473,
4.7331505949247905,
0.2044644331933272
],
[
4.463911151262028,
1.5777168649749294,
0.2044644335486239
],
[
2.2889176584632462,
3.1554337299498596,
4.108015608370976
],
[
0,
0,
0
],
[
1.35124422833251,
1.8627850590060602,
2.4251341502769383
],
[
3.226591088593983,
4.448082400893659,
-2.0162052835349864
],
[
4.727807461730291,
1.3862893223137909,
4.108015608570178
],
[
3.5722359663632006,
4.924578137585929,
2.0340634412887963
],
[
-0.14997214480379734,
4.92457813758593,
-3.6990867418282267
],
[
1.0055993505632925,
1.3862893223137907,
6.181967775453154
]
] |
[
[
6.638904644060809,
0,
-3.699086741273727
],
[
-2.0610693271343177,
6.310867459899722,
-3.699086741984321
],
[
0,
0,
7.80710235
]
] |
[
55,
55,
79,
79,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.414002
| 0.8609
| 0
| 139
| 139
|
[
"Au",
"Cl",
"Cs"
] |
mp-636675
|
mp-636675
|
Ga2I3
|
# generated using pymatgen
data_Ga2I3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81433100
_cell_length_b 7.75510700
_cell_length_c 13.70591350
_cell_angle_alpha 56.92721345
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2I3
_chemical_formula_sum 'Ga8 I12'
_cell_volume 785.08694169
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.59715100 0.87316600 0.55767800 1
Ga Ga1 1 0.87181300 0.22205900 0.23146700 1
Ga Ga2 1 0.37181300 0.77794100 0.26853300 1
Ga Ga3 1 0.90284900 0.87316600 0.05767800 1
Ga Ga4 1 0.09715100 0.12683400 0.94232200 1
Ga Ga5 1 0.12818700 0.77794100 0.76853300 1
Ga Ga6 1 0.62818700 0.22205900 0.73146700 1
Ga Ga7 1 0.40284900 0.12683400 0.44232200 1
I I8 1 0.00860600 0.58841300 0.26513300 1
I I9 1 0.50860600 0.41158700 0.23486700 1
I I10 1 0.30059800 0.31057400 0.54399500 1
I I11 1 0.19940200 0.31057400 0.04399500 1
I I12 1 0.49139400 0.58841300 0.76513300 1
I I13 1 0.66997900 0.06433400 0.08088900 1
I I14 1 0.99139400 0.41158700 0.73486700 1
I I15 1 0.16997900 0.93566600 0.41911100 1
I I16 1 0.83002100 0.06433400 0.58088900 1
I I17 1 0.69940200 0.68942600 0.45600500 1
I I18 1 0.80059800 0.68942600 0.95600500 1
I I19 1 0.33002100 0.93566600 0.91911100 1
|
# generated using pymatgen
data_Ga2I3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75510700
_cell_length_b 8.81433100
_cell_length_c 13.70591350
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.07278655
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2I3
_chemical_formula_sum 'Ga8 I12'
_cell_volume 785.08694151
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.12683400 0.40284900 0.55767800 1.0
Ga Ga1 1 0.77794100 0.12818700 0.23146700 1.0
Ga Ga2 1 0.22205900 0.62818700 0.26853300 1.0
Ga Ga3 1 0.12683400 0.09715100 0.05767800 1.0
Ga Ga4 1 0.87316600 0.90284900 0.94232200 1.0
Ga Ga5 1 0.22205900 0.87181300 0.76853300 1.0
Ga Ga6 1 0.77794100 0.37181300 0.73146700 1.0
Ga Ga7 1 0.87316600 0.59715100 0.44232200 1.0
I I8 1 0.41158700 0.99139400 0.26513300 1.0
I I9 1 0.58841300 0.49139400 0.23486700 1.0
I I10 1 0.68942600 0.69940200 0.54399500 1.0
I I11 1 0.68942600 0.80059800 0.04399500 1.0
I I12 1 0.41158700 0.50860600 0.76513300 1.0
I I13 1 0.93566600 0.33002100 0.08088900 1.0
I I14 1 0.58841300 0.00860600 0.73486700 1.0
I I15 1 0.06433400 0.83002100 0.41911100 1.0
I I16 1 0.93566600 0.16997900 0.58088900 1.0
I I17 1 0.31057400 0.30059800 0.45600500 1.0
I I18 1 0.31057400 0.19940200 0.95600500 1.0
I I19 1 0.06433400 0.66997900 0.91911100 1.0
|
[
[
4.4125942158308815,
3.550844429019,
4.9757079251155005
],
[
4.236743549223702,
1.1298826478970003,
8.727625460188648
],
[
7.392566031535041,
5.537048147897,
8.226026200477493
],
[
0.536157688911301,
0.8563210709810007,
10.81305411273282
],
[
7.216715364927859,
7.958009929018999,
0.48938032771127443
],
[
3.5161295046154613,
7.684448352102999,
2.574808980255447
],
[
0.3603070223041219,
3.2772828521029993,
3.076408239966601
],
[
3.3402788380082797,
5.263486570981,
6.326726515328595
],
[
1.1354392702269607,
8.738474867413998,
8.415306794037784
],
[
2.7409972566926197,
4.331309367414,
8.724473834023629
],
[
1.1275080810928824,
6.164760730062,
5.2117734349345275
],
[
5.003944608012463,
7.056735769937999,
10.862990655156576
],
[
5.0118757971465415,
4.4830216325859995,
2.5779606064204654
],
[
6.626977570341476,
2.9089143309510006,
10.40016624197942
],
[
6.617433783612201,
0.07585613258600099,
2.887127646406309
],
[
5.002332010417264,
7.316079830951,
6.553485418686723
],
[
2.750541043421897,
1.4982511690489997,
4.748949021757373
],
[
6.6253649727462784,
2.649570269938,
6.090661005509567
],
[
2.7489284458266985,
1.7575952300620006,
0.4394437852875179
],
[
1.1258954834976849,
5.905416669048999,
0.9022681984646753
]
] |
[
[
7.752873053839161,
0,
-0.18612896739527124
],
[
-5.397221122887644e-16,
8.814331,
5.397221122887644e-16
],
[
0,
0,
11.488563407839367
]
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.658623
| 2.2526
| 0
| 14
| 14
|
[
"Ga",
"I"
] |
mp-865757
|
mp-865757
|
YbGaRh2
|
# generated using pymatgen
data_YbGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46838877
_cell_length_b 4.46838877
_cell_length_c 4.46838877
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGaRh2
_chemical_formula_sum 'Yb1 Ga1 Rh2'
_cell_volume 63.08670676
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_YbGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31925600
_cell_length_b 6.31925600
_cell_length_c 6.31925600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGaRh2
_chemical_formula_sum 'Yb4 Ga4 Rh8'
_cell_volume 252.34682712
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.5798254592034002,
1.824212076480423,
4.468388769999999
],
[
1.2899127296017003,
0.9121060382402117,
2.2341943850000003
],
[
3.869738188805101,
2.7363181147206355,
6.702583155
]
] |
[
[
3.869738188805101,
0,
2.2341943850000003
],
[
1.2899127296017003,
3.648424152960847,
2.2341943850000003
],
[
0,
0,
4.46838877
]
] |
[
70,
31,
45,
45
] |
[
1,
1,
1
] | -0.729674
| 0
| 0
| 225
| 225
|
[
"Yb",
"Ga",
"Rh"
] |
mp-1274264
|
mp-1274264
|
Li2TiFeO4
|
# generated using pymatgen
data_Li2TiFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26554128
_cell_length_b 5.97872437
_cell_length_c 6.00871162
_cell_angle_alpha 60.14539160
_cell_angle_beta 107.31456690
_cell_angle_gamma 89.93116519
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFeO4
_chemical_formula_sum 'Li4 Ti2 Fe2 O8'
_cell_volume 154.05473354
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00001500 0.50000600 0.99999800 1
Li Li1 1 0.00001600 0.00000500 0.99999700 1
Li Li2 1 0.49850600 0.74738600 0.99920900 1
Li Li3 1 0.50154500 0.25264300 0.00078700 1
Ti Ti4 1 0.52407600 0.74601900 0.50767700 1
Ti Ti5 1 0.47596700 0.25400500 0.49233100 1
Fe Fe6 1 0.00007900 0.99997000 0.49992900 1
Fe Fe7 1 0.99960800 0.49985700 0.50010600 1
O O8 1 0.25515400 0.64303200 0.71425300 1
O O9 1 0.28048100 0.13143900 0.73794200 1
O O10 1 0.74489300 0.35697800 0.28573800 1
O O11 1 0.71956800 0.86861100 0.26203600 1
O O12 1 0.72393700 0.38848700 0.73300700 1
O O13 1 0.72366800 0.87769500 0.73297700 1
O O14 1 0.27610900 0.61153400 0.26700000 1
O O15 1 0.27637900 0.12233400 0.26701400 1
|
# generated using pymatgen
data_Li2TiFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.42260838
_cell_length_b 5.97872437
_cell_length_c 5.26554128
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.11140999
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFeO4
_chemical_formula_sum 'Li8 Ti4 Fe4 O16'
_cell_volume 308.10978916
_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 0.50000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.00000000 0.74683600 0.00000000 1.0
Li Li3 1 0.50000000 0.75316400 0.00000000 1.0
Li Li4 1 0.50000000 0.00000000 0.50000000 1.0
Li Li5 1 0.50000000 0.50000000 0.50000000 1.0
Li Li6 1 0.50000000 0.24683600 0.00000000 1.0
Li Li7 1 0.00000000 0.25316400 0.00000000 1.0
Ti Ti8 1 0.75399300 0.50000000 0.02405450 1.0
Ti Ti9 1 0.74600700 0.00000000 0.97594550 1.0
Ti Ti10 1 0.25399300 0.00000000 0.02405450 1.0
Ti Ti11 1 0.24600700 0.50000000 0.97594550 1.0
Fe Fe12 1 0.75000000 0.75000000 0.50000000 1.0
Fe Fe13 1 0.75000000 0.25000000 0.50000000 1.0
Fe Fe14 1 0.25000000 0.25000000 0.50000000 1.0
Fe Fe15 1 0.25000000 0.75000000 0.50000000 1.0
O O16 1 0.85728100 0.50000000 0.75513250 1.0
O O17 1 0.86912550 0.00000000 0.78045950 1.0
O O18 1 0.64271900 0.00000000 0.24486750 1.0
O O19 1 0.63087450 0.50000000 0.21954050 1.0
O O20 1 0.86665800 0.25483600 0.22391550 1.0
O O21 1 0.86665800 0.74516400 0.22391550 1.0
O O22 1 0.63334200 0.24516400 0.77608450 1.0
O O23 1 0.63334200 0.75483600 0.77608450 1.0
O O24 1 0.35728100 0.00000000 0.75513250 1.0
O O25 1 0.36912550 0.50000000 0.78045950 1.0
O O26 1 0.14271900 0.50000000 0.24486750 1.0
O O27 1 0.13087450 0.00000000 0.21954050 1.0
O O28 1 0.36665800 0.75483600 0.22391550 1.0
O O29 1 0.36665800 0.24516400 0.22391550 1.0
O O30 1 0.13334200 0.74516400 0.77608450 1.0
O O31 1 0.13334200 0.25483600 0.77608450 1.0
|
[
[
4.562826211945277,
2.5519226300169975,
9.067544066774223
],
[
4.100894906610618,
5.103875883350541,
10.55431705743159
],
[
2.2858103236034713,
1.2933502549209541,
7.544991095398334
],
[
1.8149299627497977,
3.810408239049491,
3.009196477800187
],
[
1.70196143481785,
3.8090506053492517,
6.017802825583542
],
[
2.3988255170560517,
1.2946721614185543,
4.536448607069813
],
[
4.562407619185795,
2.5524585380565643,
6.063870594149842
],
[
0.0019355479420776038,
0.00018884378537130462,
3.0048342047559355
],
[
3.1489472833555174,
3.2803441490559404,
7.373915548472067
],
[
3.4947829171070968,
0.6666644973363591,
5.953609740181986
],
[
0.9517909299142628,
1.8235368381806911,
3.1803196507074696
],
[
0.6059701904374126,
4.437078684975812,
4.600463935183174
],
[
0.5755607530468039,
4.483794554367859,
7.449899565986849
],
[
1.0288389706421068,
1.987085764084627,
5.995547855990872
],
[
3.5252074289646695,
0.6199486279443125,
3.1043530322945783
],
[
3.07191679575612,
3.116698249316273,
4.558630845752937
]
] |
[
[
5.024822321699244,
0,
1.5738759820065424
],
[
-0.9238488656292092,
5.103886091122723,
2.9735492487516564
],
[
0,
0,
6.00694097661053
]
] |
[
3,
3,
3,
3,
22,
22,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.567211
| 1.4748
| 0.039637
| 12
| 12
|
[
"Fe",
"Li",
"O",
"Ti"
] |
mp-1094172
|
mp-1094172
|
La3Mg
|
# generated using pymatgen
data_La3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87942673
_cell_length_b 6.87942673
_cell_length_c 6.87942673
_cell_angle_alpha 148.73803366
_cell_angle_beta 125.73204504
_cell_angle_gamma 63.97273400
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Mg
_chemical_formula_sum 'La3 Mg1'
_cell_volume 135.73722349
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14951300 0.50000000 0.64951300 1
La La1 1 0.27391300 0.26660100 0.00731200 1
La La2 1 0.74071200 0.73339900 0.00731200 1
Mg Mg3 1 0.66919700 0.00000000 0.66919700 1
|
# generated using pymatgen
data_La3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70719400
_cell_length_b 6.27503800
_cell_length_c 11.66990400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Mg
_chemical_formula_sum 'La6 Mg2'
_cell_volume 271.47444679
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14951300 0.00000000 1.0
La La1 1 0.50000000 0.50731200 0.23339900 1.0
La La2 1 0.00000000 0.00731200 0.26660100 1.0
La La3 1 0.00000000 0.64951300 0.50000000 1.0
La La4 1 0.00000000 0.00731200 0.73339900 1.0
La La5 1 0.50000000 0.50731200 0.76660100 1.0
Mg Mg6 1 0.00000000 0.66919700 0.00000000 1.0
Mg Mg7 1 0.50000000 0.16919700 0.50000000 1.0
|
[
[
1.104045189541045,
4.700403291004038,
-2.9334207647389356
],
[
2.036910145057183,
4.012879355422539,
0.40076402805903605
],
[
0.7441696576824539,
1.4330121077898363,
2.659769303146953
],
[
-0.2648799136261448,
1.8282554699531077,
-0.9467164302645319
]
] |
[
[
3.5700908633591912,
0,
-0.9988686475729843
],
[
-0.8007179911492487,
5.526719739401118,
-2.8618737746167118
],
[
0,
0,
6.87942673
]
] |
[
57,
57,
57,
12
] |
[
1,
1,
1
] | -0.014337
| 0
| 0.04073
| 44
| 44
|
[
"La",
"Mg"
] |
mp-1030247
|
mp-1030247
|
Te6MoW3S2
|
# generated using pymatgen
data_Te6MoW3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45142052
_cell_length_b 3.45142052
_cell_length_c 39.36777100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000997
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te6MoW3S2
_chemical_formula_sum 'Te6 Mo1 W3 S2'
_cell_volume 406.13196047
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.32952600 1
Te Te1 1 0.00000000 0.00000000 0.70480500 1
Te Te2 1 0.33333300 0.66666700 0.04636100 1
Te Te3 1 0.33333300 0.66666700 0.14032000 1
Te Te4 1 0.00000000 0.00000000 0.23507400 1
Te Te5 1 0.00000000 0.00000000 0.61032200 1
Mo Mo6 1 0.00000000 0.00000000 0.09332700 1
W W7 1 0.00000000 0.00000000 0.46972800 1
W W8 1 0.33333300 0.66666700 0.28235900 1
W W9 1 0.33333300 0.66666700 0.65755200 1
S S10 1 0.33333300 0.66666700 0.43181300 1
S S11 1 0.33333300 0.66666700 0.50756200 1
|
# generated using pymatgen
data_Te6MoW3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45142052
_cell_length_b 3.45142052
_cell_length_c 39.36777100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te6MoW3S2
_chemical_formula_sum 'Te6 Mo1 W3 S2'
_cell_volume 406.13200120
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.32952600 1.0
Te Te1 1 0.00000000 0.00000000 0.70480500 1.0
Te Te2 1 0.33333333 0.66666667 0.04636100 1.0
Te Te3 1 0.33333333 0.66666667 0.14032000 1.0
Te Te4 1 0.00000000 0.00000000 0.23507400 1.0
Te Te5 1 0.00000000 0.00000000 0.61032200 1.0
Mo Mo6 1 0.00000000 0.00000000 0.09332700 1.0
W W7 1 0.00000000 0.00000000 0.46972800 1.0
W W8 1 0.33333333 0.66666667 0.28235900 1.0
W W9 1 0.33333333 0.66666667 0.65755200 1.0
S S10 1 0.33333333 0.66666667 0.43181300 1.0
S S11 1 0.33333333 0.66666667 0.50756200 1.0
|
[
[
0,
0,
26.395066893454
],
[
0,
0,
11.621169160345
],
[
1.7257099999415022,
0.9963393332025752,
37.542641768669
],
[
1.7257099999415022,
0.9963393332025752,
33.843685373279996
],
[
0,
0,
30.113431599945997
],
[
0,
0,
15.340754267737998
],
[
0,
0,
35.693695035883
],
[
0,
0,
20.875626663711998
],
[
1.7257099999415022,
0.9963393332025752,
28.251926548211
],
[
1.7257099999415022,
0.9963393332025752,
13.481414443408
],
[
1.7257099999415022,
0.9963393332025752,
22.368255701177
],
[
1.7257099999415022,
0.9963393332025752,
19.386186415698003
]
] |
[
[
3.451419999883005,
0,
9.777077130728675e-16
],
[
-1.7257099999415024,
2.9890179996077255,
2.1133855461647467e-16
],
[
0,
0,
39.367771
]
] |
[
52,
52,
52,
52,
52,
52,
42,
74,
74,
74,
16,
16
] |
[
1,
1,
1
] | -0.545459
| 0.0958
| 0.075814
| 156
| 156
|
[
"Mo",
"S",
"Te",
"W"
] |
mp-1113058
|
mp-1113058
|
Cs2KErCl6
|
# generated using pymatgen
data_Cs2KErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99257644
_cell_length_b 7.99257644
_cell_length_c 7.99257644
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KErCl6
_chemical_formula_sum 'Cs2 K1 Er1 Cl6'
_cell_volume 361.03175101
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Er Er3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76839900 0.23160100 0.23160100 1
Cl Cl5 1 0.23160100 0.23160100 0.76839900 1
Cl Cl6 1 0.23160100 0.76839900 0.76839900 1
Cl Cl7 1 0.23160100 0.76839900 0.23160100 1
Cl Cl8 1 0.76839900 0.23160100 0.76839900 1
Cl Cl9 1 0.76839900 0.76839900 0.23160100 1
|
# generated using pymatgen
data_Cs2KErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.30321000
_cell_length_b 11.30321000
_cell_length_c 11.30321000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KErCl6
_chemical_formula_sum 'Cs8 K4 Er4 Cl24'
_cell_volume 1444.12700395
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Er Er12 1 0.00000000 0.00000000 0.00000000 1.0
Er Er13 1 0.00000000 0.50000000 0.50000000 1.0
Er Er14 1 0.50000000 0.00000000 0.50000000 1.0
Er Er15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23160100 0.00000000 1.0
Cl Cl17 1 0.73160100 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76839900 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73160100 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26839900 1.0
Cl Cl21 1 0.76839900 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73160100 0.50000000 1.0
Cl Cl23 1 0.73160100 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26839900 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23160100 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76839900 1.0
Cl Cl27 1 0.76839900 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23160100 0.50000000 1.0
Cl Cl29 1 0.23160100 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76839900 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23160100 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76839900 1.0
Cl Cl33 1 0.26839900 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73160100 0.00000000 1.0
Cl Cl35 1 0.23160100 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26839900 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73160100 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26839900 1.0
Cl Cl39 1 0.26839900 0.50000000 0.00000000 1.0
|
[
[
2.3072580795763327,
1.6314778340158722,
3.9962882200000016
],
[
6.921774238728991,
4.894433502047621,
11.98886466
],
[
4.614516159152661,
3.262955668031746,
7.992576440000001
],
[
0,
0,
0
],
[
3.375984636552246,
5.014503744719852,
5.8473769160804405
],
[
2.1374531139518314,
1.5114075913436404,
7.99257644
],
[
5.8530476817530745,
1.5114075913436398,
10.137775963919559
],
[
3.375984636552246,
5.014503744719852,
10.13777596391956
],
[
5.8530476817530745,
1.5114075913436398,
5.84737691608044
],
[
7.091579204353491,
5.014503744719851,
7.992576440000001
]
] |
[
[
6.9217742387289904,
0,
3.9962882200000007
],
[
2.30725807957633,
6.525911336063495,
3.9962882200000003
],
[
0,
0,
7.992576439999999
]
] |
[
55,
55,
19,
68,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.523362
| 5.2513
| 0
| 225
| 225
|
[
"Cl",
"Cs",
"Er",
"K"
] |
mp-23152
|
mp-23152
|
Bi
|
# generated using pymatgen
data_Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79764780
_cell_length_b 4.79764780
_cell_length_c 4.79764744
_cell_angle_alpha 57.42314694
_cell_angle_beta 57.42314694
_cell_angle_gamma 57.42314145
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi
_chemical_formula_sum Bi2
_cell_volume 73.45577220
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.73278400 0.73278400 0.73278400 1
Bi Bi1 1 0.26721600 0.26721600 0.26721600 1
|
# generated using pymatgen
data_Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60958612
_cell_length_b 4.60958612
_cell_length_c 11.97547309
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi
_chemical_formula_sum Bi6
_cell_volume 220.36731336
_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
Bi Bi0 1 0.00000000 0.00000000 0.73278400 1.0
Bi Bi1 1 0.33333333 0.66666667 0.93388267 1.0
Bi Bi2 1 0.66666667 0.33333333 0.06611733 1.0
Bi Bi3 1 0.00000000 0.00000000 0.26721600 1.0
Bi Bi4 1 0.33333333 0.66666667 0.39945067 1.0
Bi Bi5 1 0.66666667 0.33333333 0.60054933 1.0
|
[
[
3.9993686620772433,
2.7751578373294734,
7.091448635835445
],
[
1.4584042451877126,
1.011985218918307,
2.1350948510956087
]
] |
[
[
4.042833806534817,
0,
2.2144480234655264
],
[
1.41493910073014,
3.7871430562477806,
2.2144480234655264
],
[
0,
0,
4.79764744
]
] |
[
83,
83
] |
[
1,
1,
1
] | 0
| 0
| 0
| 166
| 166
|
[
"Bi"
] |
mp-567191
|
mp-567191
|
CaAlSi
|
# generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20654180
_cell_length_b 4.20654180
_cell_length_c 21.78218000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999681
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAlSi
_chemical_formula_sum 'Ca5 Al5 Si5'
_cell_volume 333.79698167
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69902400 1
Ca Ca1 1 0.00000000 0.00000000 0.30097600 1
Ca Ca2 1 0.00000000 0.00000000 0.09877000 1
Ca Ca3 1 0.00000000 0.00000000 0.90123000 1
Ca Ca4 1 0.00000000 0.00000000 0.50000000 1
Al Al5 1 0.33333300 0.66666700 0.58803600 1
Al Al6 1 0.33333300 0.66666700 0.41196400 1
Al Al7 1 0.66666700 0.33333300 0.19104300 1
Al Al8 1 0.66666700 0.33333300 0.00000000 1
Al Al9 1 0.66666700 0.33333300 0.80895700 1
Si Si10 1 0.66666700 0.33333300 0.39370700 1
Si Si11 1 0.33333300 0.66666700 0.20729400 1
Si Si12 1 0.33333300 0.66666700 0.79270600 1
Si Si13 1 0.66666700 0.33333300 0.60629300 1
Si Si14 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20654180
_cell_length_b 4.20654180
_cell_length_c 21.78218000
_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 'Ca5 Al5 Si5'
_cell_volume 333.79697138
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69902400 1.0
Ca Ca1 1 0.00000000 0.00000000 0.30097600 1.0
Ca Ca2 1 0.00000000 0.00000000 0.09877000 1.0
Ca Ca3 1 0.00000000 0.00000000 0.90123000 1.0
Ca Ca4 1 0.00000000 0.00000000 0.50000000 1.0
Al Al5 1 0.33333333 0.66666667 0.58803600 1.0
Al Al6 1 0.33333333 0.66666667 0.41196400 1.0
Al Al7 1 0.66666667 0.33333333 0.19104300 1.0
Al Al8 1 0.66666667 0.33333333 0.00000000 1.0
Al Al9 1 0.66666667 0.33333333 0.80895700 1.0
Si Si10 1 0.66666667 0.33333333 0.39370700 1.0
Si Si11 1 0.33333333 0.66666667 0.20729400 1.0
Si Si12 1 0.33333333 0.66666667 0.79270600 1.0
Si Si13 1 0.66666667 0.33333333 0.60629300 1.0
Si Si14 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
0,
0,
6.55591340768
],
[
0,
0,
15.22626659232
],
[
0,
0,
19.6307540814
],
[
0,
0,
2.151425918600003
],
[
0,
0,
10.89109
],
[
2.103271001413061,
1.2143240007767535,
8.973474001520001
],
[
2.103271001413061,
1.2143240007767535,
12.80870599848
],
[
6.637127873868527e-17,
2.4286480015535066,
17.620846986260002
],
[
6.637127873868527e-17,
2.4286480015535066,
21.78218
],
[
6.637127873868527e-17,
2.4286480015535066,
4.16133301374
],
[
6.637127873868527e-17,
2.4286480015535066,
13.206383258740003
],
[
2.103271001413061,
1.2143240007767535,
17.266864779080002
],
[
2.103271001413061,
1.2143240007767535,
4.515315220920001
],
[
6.637127873868527e-17,
2.4286480015535066,
8.575796741260003
],
[
2.103271001413061,
1.2143240007767535,
8.802697105675402e-16
]
] |
[
[
4.206542002826122,
0,
1.1916163670800717e-15
],
[
-2.103271001413061,
3.6429720023302594,
2.575763975424773e-16
],
[
0,
0,
21.78218
]
] |
[
20,
20,
20,
20,
20,
13,
13,
13,
13,
13,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.362589
| 0
| 0.0028
| 187
| 187
|
[
"Ca",
"Al",
"Si"
] |
mp-15617
|
mp-15617
|
Cr5B3
|
# generated using pymatgen
data_Cr5B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29318578
_cell_length_b 6.29318578
_cell_length_c 6.29318578
_cell_angle_alpha 128.77687806
_cell_angle_beta 128.77687806
_cell_angle_gamma 75.36985222
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr5B3
_chemical_formula_sum 'Cr10 B6'
_cell_volume 147.42282145
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.68286700 0.18286700 0.15771800 1
Cr Cr1 1 0.97485100 0.47485100 0.15771800 1
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1
Cr Cr4 1 0.02514900 0.52514900 0.84228200 1
Cr Cr5 1 0.52514900 0.68286700 0.50000000 1
Cr Cr6 1 0.18286700 0.02514900 0.50000000 1
Cr Cr7 1 0.47485100 0.31713300 0.50000000 1
Cr Cr8 1 0.81713300 0.97485100 0.50000000 1
Cr Cr9 1 0.31713300 0.81713300 0.84228200 1
B B10 1 0.38218200 0.88218200 0.26436400 1
B B11 1 0.88218200 0.61781800 0.50000000 1
B B12 1 0.11781800 0.38218200 0.50000000 1
B B13 1 0.61781800 0.11781800 0.73563600 1
B B14 1 0.25000000 0.25000000 0.00000000 1
B B15 1 0.75000000 0.75000000 0.00000000 1
|
# generated using pymatgen
data_Cr5B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44068200
_cell_length_b 5.44068200
_cell_length_c 9.96065800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr5B3
_chemical_formula_sum 'Cr20 B12'
_cell_volume 294.84564285
_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
Cr Cr0 1 0.32885900 0.82885900 0.14599200 1.0
Cr Cr1 1 0.82885900 0.32885900 0.35400800 1.0
Cr Cr2 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr3 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr4 1 0.67114100 0.17114100 0.14599200 1.0
Cr Cr5 1 0.17114100 0.32885900 0.14599200 1.0
Cr Cr6 1 0.82885900 0.67114100 0.14599200 1.0
Cr Cr7 1 0.32885900 0.17114100 0.35400800 1.0
Cr Cr8 1 0.67114100 0.82885900 0.35400800 1.0
Cr Cr9 1 0.17114100 0.67114100 0.35400800 1.0
Cr Cr10 1 0.82885900 0.32885900 0.64599200 1.0
Cr Cr11 1 0.32885900 0.82885900 0.85400800 1.0
Cr Cr12 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr13 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr14 1 0.17114100 0.67114100 0.64599200 1.0
Cr Cr15 1 0.67114100 0.82885900 0.64599200 1.0
Cr Cr16 1 0.32885900 0.17114100 0.64599200 1.0
Cr Cr17 1 0.82885900 0.67114100 0.85400800 1.0
Cr Cr18 1 0.17114100 0.32885900 0.85400800 1.0
Cr Cr19 1 0.67114100 0.17114100 0.85400800 1.0
B B20 1 0.38218200 0.88218200 0.50000000 1.0
B B21 1 0.88218200 0.61781800 0.50000000 1.0
B B22 1 0.11781800 0.38218200 0.50000000 1.0
B B23 1 0.61781800 0.11781800 0.50000000 1.0
B B24 1 0.00000000 0.00000000 0.25000000 1.0
B B25 1 0.50000000 0.50000000 0.25000000 1.0
B B26 1 0.88218200 0.38218200 0.00000000 1.0
B B27 1 0.38218200 0.11781800 0.00000000 1.0
B B28 1 0.61781800 0.88218200 0.00000000 1.0
B B29 1 0.11781800 0.61781800 0.00000000 1.0
B B30 1 0.50000000 0.50000000 0.75000000 1.0
B B31 1 0.00000000 0.00000000 0.75000000 1.0
|
[
[
2.7581714121365373,
2.507491488832933,
1.6146265714955876
],
[
3.8614964127305482,
3.9016622763149518,
-2.3769342246069325
],
[
1.8893586645056082,
2.387409562650727,
-2.3518311443051023
],
[
0,
0,
0
],
[
-0.08277908371933212,
0.8731568489865008,
3.96645771599673
],
[
2.548085735575221,
0.12008192618220635,
3.1614682478529255
],
[
0.12730659284198445,
3.2605664116372273,
2.4196160396393926
],
[
1.2306315934359955,
4.654737199119246,
-1.5719447564631284
],
[
3.6514107361692325,
1.514252713664226,
-0.8300925482495971
],
[
1.0205459168746793,
2.2673276364685204,
-0.025103080105791112
],
[
1.742199662535589,
0.5625596397047671,
-1.1759155723168502
],
[
3.8972125197040826,
1.8248499229459605,
-2.9735706332489222
],
[
-0.11849519069286611,
2.9499692023554926,
-1.730091655361282
],
[
2.0365176664756284,
4.212259485596686,
-3.5277467162933527
],
[
0.9446793322528041,
1.1937047813253634,
1.9706773178474488
],
[
2.834037996758412,
3.58111434397609,
-0.3811538264576519
]
] |
[
[
4.906109546935836,
0,
-2.351831144926594
],
[
-1.1273922179246194,
4.774819125301453,
-2.35183114368361
],
[
0,
0,
6.29318578
]
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.415652
| 0
| 0
| 140
| 140
|
[
"Cr",
"B"
] |
mp-1105069
|
mp-1105069
|
La2Sn5
|
# generated using pymatgen
data_La2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.98140624
_cell_length_b 17.98140624
_cell_length_c 4.74317000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 164.96114639
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Sn5
_chemical_formula_sum 'La4 Sn10'
_cell_volume 397.93290030
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29720500 0.70279500 0.00000000 1
La La1 1 0.70279500 0.29720500 0.00000000 1
La La2 1 0.43215300 0.56784700 0.00000000 1
La La3 1 0.56784700 0.43215300 0.00000000 1
Sn Sn4 1 0.22120000 0.77880000 0.50000000 1
Sn Sn5 1 0.77880000 0.22120000 0.50000000 1
Sn Sn6 1 0.13794900 0.86205100 0.00000000 1
Sn Sn7 1 0.86205100 0.13794900 0.00000000 1
Sn Sn8 1 0.36203900 0.63796100 0.50000000 1
Sn Sn9 1 0.63796100 0.36203900 0.50000000 1
Sn Sn10 1 0.07170300 0.92829700 0.50000000 1
Sn Sn11 1 0.92829700 0.07170300 0.50000000 1
Sn Sn12 1 0.00000000 0.00000000 0.00000000 1
Sn Sn13 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_La2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70617800
_cell_length_b 35.65355200
_cell_length_c 4.74317000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Sn5
_chemical_formula_sum 'La8 Sn20'
_cell_volume 795.86580043
_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 0.70279500 0.00000000 1.0
La La1 1 0.50000000 0.79720500 0.00000000 1.0
La La2 1 0.00000000 0.56784700 0.00000000 1.0
La La3 1 0.50000000 0.93215300 0.00000000 1.0
La La4 1 0.50000000 0.20279500 0.00000000 1.0
La La5 1 0.00000000 0.29720500 0.00000000 1.0
La La6 1 0.50000000 0.06784700 0.00000000 1.0
La La7 1 0.00000000 0.43215300 0.00000000 1.0
Sn Sn8 1 0.00000000 0.77880000 0.50000000 1.0
Sn Sn9 1 0.50000000 0.72120000 0.50000000 1.0
Sn Sn10 1 0.00000000 0.86205100 0.00000000 1.0
Sn Sn11 1 0.50000000 0.63794900 0.00000000 1.0
Sn Sn12 1 0.00000000 0.63796100 0.50000000 1.0
Sn Sn13 1 0.50000000 0.86203900 0.50000000 1.0
Sn Sn14 1 0.00000000 0.92829700 0.50000000 1.0
Sn Sn15 1 0.50000000 0.57170300 0.50000000 1.0
Sn Sn16 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn17 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn18 1 0.50000000 0.27880000 0.50000000 1.0
Sn Sn19 1 0.00000000 0.22120000 0.50000000 1.0
Sn Sn20 1 0.50000000 0.36205100 0.00000000 1.0
Sn Sn21 1 0.00000000 0.13794900 0.00000000 1.0
Sn Sn22 1 0.50000000 0.13796100 0.50000000 1.0
Sn Sn23 1 0.00000000 0.36203900 0.50000000 1.0
Sn Sn24 1 0.50000000 0.42829700 0.50000000 1.0
Sn Sn25 1 0.00000000 0.07170300 0.50000000 1.0
Sn Sn26 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn27 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
1.386671581817993,
4.74317,
10.505290568312496
],
[
3.279035865290877,
1.9383887791178289e-31,
6.860254179431635
],
[
2.0162994703904404,
4.74317,
15.27529091020659
],
[
2.649407976718429,
1.9383887791178289e-31,
2.0902538375375412
],
[
1.032054487300483,
2.3715849999999996,
7.818745558489004
],
[
3.6336529598083875,
2.3715849999999996,
9.546799189255129
],
[
0.6436296766212233,
4.74317,
4.876076541808317
],
[
4.0220777704876465,
1.9383887791178289e-31,
12.489468205935815
],
[
1.6891680584438484,
2.3715849999999996,
12.796974788651896
],
[
2.9765393886650218,
2.3715849999999996,
4.568569959092234
],
[
0.334545221080048,
2.3715849999999996,
2.534482426674218
],
[
4.331162226028822,
2.3715849999999996,
14.831062321069913
],
[
0,
0,
0
],
[
2.3328537235544347,
2.3715849999999996,
-0.3079307461279333
]
] |
[
[
4.665707447108868,
0,
-0.6158614922558672
],
[
1.8159552195689338e-15,
4.74317,
2.904353979155876e-16
],
[
0,
0,
17.98140624
]
] |
[
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.603826
| 0
| 0.025404
| 65
| 65
|
[
"La",
"Sn"
] |
mp-6332
|
mp-6332
|
Li2TiSiO5
|
# generated using pymatgen
data_Li2TiSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47663200
_cell_length_b 6.47663200
_cell_length_c 4.49141300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiSiO5
_chemical_formula_sum 'Li4 Ti2 Si2 O10'
_cell_volume 188.40023244
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Li Li1 1 0.25000000 0.75000000 0.50000000 1
Li Li2 1 0.25000000 0.25000000 0.50000000 1
Li Li3 1 0.75000000 0.75000000 0.50000000 1
Ti Ti4 1 0.50000000 0.00000000 0.90685700 1
Ti Ti5 1 0.00000000 0.50000000 0.09314300 1
Si Si6 1 0.50000000 0.50000000 0.00000000 1
Si Si7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.50000000 0.00000000 0.28994600 1
O O9 1 0.00000000 0.50000000 0.71005400 1
O O10 1 0.50000000 0.29471400 0.78396000 1
O O11 1 0.50000000 0.70528600 0.78396000 1
O O12 1 0.70528600 0.50000000 0.21604000 1
O O13 1 0.00000000 0.79471400 0.21604000 1
O O14 1 0.00000000 0.20528600 0.21604000 1
O O15 1 0.29471400 0.50000000 0.21604000 1
O O16 1 0.79471400 0.00000000 0.78396000 1
O O17 1 0.20528600 0.00000000 0.78396000 1
|
# generated using pymatgen
data_Li2TiSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47663200
_cell_length_b 6.47663200
_cell_length_c 4.49141300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiSiO5
_chemical_formula_sum 'Li4 Ti2 Si2 O10'
_cell_volume 188.40023244
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.75000000 0.50000000 1.0
Li Li1 1 0.75000000 0.25000000 0.50000000 1.0
Li Li2 1 0.25000000 0.25000000 0.50000000 1.0
Li Li3 1 0.75000000 0.75000000 0.50000000 1.0
Ti Ti4 1 0.00000000 0.50000000 0.90685700 1.0
Ti Ti5 1 0.50000000 0.00000000 0.09314300 1.0
Si Si6 1 0.50000000 0.50000000 0.00000000 1.0
Si Si7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.00000000 0.50000000 0.28994600 1.0
O O9 1 0.50000000 0.00000000 0.71005400 1.0
O O10 1 0.29471400 0.50000000 0.78396000 1.0
O O11 1 0.70528600 0.50000000 0.78396000 1.0
O O12 1 0.50000000 0.70528600 0.21604000 1.0
O O13 1 0.79471400 0.00000000 0.21604000 1.0
O O14 1 0.20528600 0.00000000 0.21604000 1.0
O O15 1 0.50000000 0.29471400 0.21604000 1.0
O O16 1 0.00000000 0.79471400 0.78396000 1.0
O O17 1 0.00000000 0.20528600 0.78396000 1.0
|
[
[
2.2457064999999994,
4.857474,
1.6191580000000003
],
[
2.2457065,
1.619158,
4.857474
],
[
2.2457065,
1.619158,
1.619158
],
[
2.2457064999999994,
4.857474,
4.857474
],
[
4.073069318941,
3.2383159999999998,
4.476932314087022e-16
],
[
0.4183436810589996,
6.476632,
3.238316
],
[
-1.98289666201383e-16,
3.238316,
3.238316
],
[
0,
0,
0
],
[
1.302267233698,
3.2383159999999998,
2.780305361705197e-16
],
[
3.1891457663019995,
6.476632,
3.2383160000000006
],
[
3.52108813548,
3.2383159999999998,
1.908754123248
],
[
3.5210881354800003,
3.2383159999999998,
4.567877876752
],
[
0.9703248645199997,
4.567877876752,
3.238316
],
[
0.9703248645200001,
3.887841053485821e-32,
5.1470701232480005
],
[
0.9703248645199996,
6.476632,
1.3295618767520005
],
[
0.97032486452,
1.9087541232479999,
3.238316
],
[
3.5210881354799994,
5.1470701232480005,
5.30771613302697e-16
],
[
3.5210881354800003,
1.329561876752,
2.970166505631994e-16
]
] |
[
[
4.491413,
0,
2.750197277049405e-16
],
[
-3.9657933240276604e-16,
6.476632,
3.9657933240276604e-16
],
[
0,
0,
6.476632
]
] |
[
3,
3,
3,
3,
22,
22,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.102776
| 3.3863
| 0
| 129
| 129
|
[
"Li",
"O",
"Si",
"Ti"
] |
mp-5951
|
mp-5951
|
CeMnNi4
|
# generated using pymatgen
data_CeMnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90315337
_cell_length_b 4.90315337
_cell_length_c 4.90315337
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMnNi4
_chemical_formula_sum 'Ce1 Mn1 Ni4'
_cell_volume 83.35111957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.62379500 0.62379500 0.12861400 1
Ni Ni3 1 0.62379500 0.12861400 0.62379500 1
Ni Ni4 1 0.12861400 0.62379500 0.62379500 1
Ni Ni5 1 0.62379500 0.62379500 0.62379500 1
|
# generated using pymatgen
data_CeMnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93410599
_cell_length_b 6.93410599
_cell_length_c 6.93410599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMnNi4
_chemical_formula_sum 'Ce4 Mn4 Ni16'
_cell_volume 333.40447746
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn4 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn5 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn6 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn7 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.62379533 0.12379533 0.87620467 1.0
Ni Ni9 1 0.87620467 0.87620467 0.37620467 1.0
Ni Ni10 1 0.87620467 0.12379533 0.62379533 1.0
Ni Ni11 1 0.62379533 0.87620467 0.12379533 1.0
Ni Ni12 1 0.62379533 0.62379533 0.37620467 1.0
Ni Ni13 1 0.87620467 0.37620467 0.87620467 1.0
Ni Ni14 1 0.87620467 0.62379533 0.12379533 1.0
Ni Ni15 1 0.62379533 0.37620467 0.62379533 1.0
Ni Ni16 1 0.12379533 0.12379533 0.37620467 1.0
Ni Ni17 1 0.37620467 0.87620467 0.87620467 1.0
Ni Ni18 1 0.37620467 0.12379533 0.12379533 1.0
Ni Ni19 1 0.12379533 0.87620467 0.62379533 1.0
Ni Ni20 1 0.12379533 0.62379533 0.87620467 1.0
Ni Ni21 1 0.37620467 0.37620467 0.37620467 1.0
Ni Ni22 1 0.37620467 0.62379533 0.62379533 1.0
Ni Ni23 1 0.12379533 0.37620467 0.12379533 1.0
|
[
[
0,
0,
0
],
[
4.246255377071281,
3.002555971776944,
7.354730054999999
],
[
2.830834087210603,
3.4885136506970986,
4.903153369999999
],
[
2.1299457592527586,
1.5061020924831274,
3.6891791755450147
],
[
2.1299457592527586,
1.5061020924831274,
6.117127564454985
],
[
4.232610743126292,
1.5061020924831279,
4.903153369999999
]
] |
[
[
4.246255377071281,
0,
2.4515766849999996
],
[
1.4154184590237604,
4.003407962369257,
2.451576685
],
[
0,
0,
4.903153369999999
]
] |
[
58,
25,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.269741
| 0
| 0.033986
| 216
| 216
|
[
"Ce",
"Mn",
"Ni"
] |
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