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-1184318
|
mp-1184318
|
Ga2RuPt
|
# generated using pymatgen
data_Ga2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34588393
_cell_length_b 4.34588393
_cell_length_c 4.34588393
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2RuPt
_chemical_formula_sum 'Ga2 Ru1 Pt1'
_cell_volume 58.03892667
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Ga Ga1 1 0.75000000 0.75000000 0.75000000 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ga2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14600799
_cell_length_b 6.14600799
_cell_length_c 6.14600799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2RuPt
_chemical_formula_sum 'Ga8 Ru4 Pt4'
_cell_volume 232.15570605
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.75000000 0.25000000 0.75000000 1.0
Ga Ga1 1 0.75000000 0.25000000 0.25000000 1.0
Ga Ga2 1 0.75000000 0.75000000 0.25000000 1.0
Ga Ga3 1 0.75000000 0.75000000 0.75000000 1.0
Ga Ga4 1 0.25000000 0.25000000 0.25000000 1.0
Ga Ga5 1 0.25000000 0.25000000 0.75000000 1.0
Ga Ga6 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga7 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru10 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru11 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.763645885278553,
2.661299527465311,
6.518825895
],
[
1.2545486284261844,
0.8870998424884374,
2.172941965000001
],
[
0,
0,
0
],
[
2.5090972568523684,
1.774199684976874,
4.34588393
]
] |
[
[
3.763645885278553,
0,
2.1729419650000006
],
[
1.2545486284261842,
3.548399369953748,
2.172941965
],
[
0,
0,
4.345883929999999
]
] |
[
31,
31,
44,
78
] |
[
1,
1,
1
] | -0.44088
| 0
| 0.029189
| 225
| 225
|
[
"Ga",
"Pt",
"Ru"
] |
mp-1184083
|
mp-1184083
|
Er2ZnAg
|
# generated using pymatgen
data_Er2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05836897
_cell_length_b 5.05836897
_cell_length_c 5.05836897
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2ZnAg
_chemical_formula_sum 'Er2 Zn1 Ag1'
_cell_volume 91.52010634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.75000000 0.75000000 1
Er Er1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Er2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15361400
_cell_length_b 7.15361400
_cell_length_c 7.15361400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2ZnAg
_chemical_formula_sum 'Er8 Zn4 Ag4'
_cell_volume 366.08042548
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.25000000 0.25000000 1.0
Er Er1 1 0.75000000 0.25000000 0.75000000 1.0
Er Er2 1 0.75000000 0.75000000 0.75000000 1.0
Er Er3 1 0.75000000 0.75000000 0.25000000 1.0
Er Er4 1 0.25000000 0.25000000 0.75000000 1.0
Er Er5 1 0.25000000 0.25000000 0.25000000 1.0
Er Er6 1 0.25000000 0.75000000 0.25000000 1.0
Er Er7 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 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
|
[
[
1.460225343244975,
1.032535242268976,
2.529184485000001
],
[
4.380676029734925,
3.0976057268069273,
7.587553455
],
[
0,
0,
0
],
[
2.92045068648995,
2.065070484537952,
5.05836897
]
] |
[
[
4.380676029734925,
0,
2.5291844850000005
],
[
1.4602253432449748,
4.130140969075902,
2.529184485
],
[
0,
0,
5.058368969999999
]
] |
[
68,
68,
30,
47
] |
[
1,
1,
1
] | -0.339005
| 0
| 0.011313
| 225
| 225
|
[
"Ag",
"Er",
"Zn"
] |
mp-1687
|
mp-1687
|
BaPd2
|
# generated using pymatgen
data_BaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75036912
_cell_length_b 5.75036912
_cell_length_c 5.75036912
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPd2
_chemical_formula_sum 'Ba2 Pd4'
_cell_volume 134.45351864
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.12500000 0.12500000 0.12500000 1
Pd Pd3 1 0.62500000 0.12500000 0.12500000 1
Pd Pd4 1 0.12500000 0.62500000 0.12500000 1
Pd Pd5 1 0.12500000 0.12500000 0.62500000 1
|
# generated using pymatgen
data_BaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13225000
_cell_length_b 8.13225000
_cell_length_c 8.13225000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPd2
_chemical_formula_sum 'Ba8 Pd16'
_cell_volume 537.81407419
_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
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.50000000 1.0
Ba Ba3 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.00000000 0.50000000 0.50000000 1.0
Ba Ba5 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba7 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd8 1 0.12500000 0.12500000 0.62500000 1.0
Pd Pd9 1 0.37500000 0.12500000 0.87500000 1.0
Pd Pd10 1 0.37500000 0.37500000 0.62500000 1.0
Pd Pd11 1 0.12500000 0.37500000 0.87500000 1.0
Pd Pd12 1 0.12500000 0.62500000 0.12500000 1.0
Pd Pd13 1 0.37500000 0.62500000 0.37500000 1.0
Pd Pd14 1 0.37500000 0.87500000 0.12500000 1.0
Pd Pd15 1 0.12500000 0.87500000 0.37500000 1.0
Pd Pd16 1 0.62500000 0.12500000 0.12500000 1.0
Pd Pd17 1 0.87500000 0.12500000 0.37500000 1.0
Pd Pd18 1 0.87500000 0.37500000 0.12500000 1.0
Pd Pd19 1 0.62500000 0.37500000 0.37500000 1.0
Pd Pd20 1 0.62500000 0.62500000 0.62500000 1.0
Pd Pd21 1 0.87500000 0.62500000 0.87500000 1.0
Pd Pd22 1 0.87500000 0.87500000 0.62500000 1.0
Pd Pd23 1 0.62500000 0.87500000 0.87500000 1.0
|
[
[
3.3199771593717102,
2.3475783627761904,
5.75036912
],
[
1.659988579685856,
1.1737891813880967,
2.875184560000002
],
[
3.31997715937171,
4.10826213485833,
8.62555368
],
[
5.809960028900493,
4.108262134858331,
7.1879614
],
[
5.809960028900493,
4.108262134858331,
10.06314596
],
[
4.979965739057565,
1.7606837720821416,
8.62555368
]
] |
[
[
4.979965739057566,
0,
2.87518456
],
[
1.6599885796858544,
4.695156725552376,
2.87518456
],
[
0,
0,
5.750369119999999
]
] |
[
56,
56,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.577792
| 0
| 0
| 227
| 227
|
[
"Ba",
"Pd"
] |
mp-1218296
|
mp-1218296
|
SrEuS2
|
# generated using pymatgen
data_SrEuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35276753
_cell_length_b 7.35276753
_cell_length_c 7.35276743
_cell_angle_alpha 33.50587488
_cell_angle_beta 33.50587488
_cell_angle_gamma 33.50587280
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuS2
_chemical_formula_sum 'Sr1 Eu1 S2'
_cell_volume 107.88777659
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.50000000 1
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.25178900 0.25178900 0.25178900 1
S S3 1 0.74821100 0.74821100 0.74821100 1
|
# generated using pymatgen
data_SrEuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23880211
_cell_length_b 4.23880211
_cell_length_c 20.80063407
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuS2
_chemical_formula_sum 'Sr3 Eu3 S6'
_cell_volume 323.66332388
_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 0.66666667 0.33333333 0.83333333 1.0
Sr Sr1 1 0.33333333 0.66666667 0.16666667 1.0
Sr Sr2 1 1.00000000 1.00000000 0.50000000 1.0
Eu Eu3 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu4 1 0.66666667 0.33333333 0.33333333 1.0
Eu Eu5 1 0.33333333 0.66666667 0.66666667 1.0
S S6 1 0.33333333 0.66666667 0.91845567 1.0
S S7 1 0.00000000 0.00000000 0.74821100 1.0
S S8 1 0.00000000 0.00000000 0.25178900 1.0
S S9 1 0.66666667 0.33333333 0.08154433 1.0
S S10 1 0.66666667 0.33333333 0.58512233 1.0
S S11 1 0.33333333 0.66666667 0.41487767 1.0
|
[
[
2.9522216608451366,
1.807522925194244,
4.8981986991973
],
[
0,
0,
0
],
[
1.4866738795250722,
0.9102287796234669,
2.4140087008152986
],
[
4.417769442165201,
2.704817070765021,
7.382388697579303
]
] |
[
[
4.058893008879169,
0,
1.2218149841973003
],
[
1.845550312811105,
3.615045850388488,
1.2218149841973003
],
[
0,
0,
7.35276743
]
] |
[
38,
63,
16,
16
] |
[
1,
1,
1
] | -2.380673
| 0
| 0.011825
| 166
| 166
|
[
"Eu",
"S",
"Sr"
] |
mp-12108
|
mp-12108
|
VPt2
|
# generated using pymatgen
data_VPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83027990
_cell_length_b 4.83027990
_cell_length_c 4.83027990
_cell_angle_alpha 146.99991614
_cell_angle_beta 133.31835110
_cell_angle_gamma 58.35052455
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPt2
_chemical_formula_sum 'V1 Pt2'
_cell_volume 44.29087382
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.66031500 0.66031500 0.00000000 1
Pt Pt2 1 0.33968500 0.33968500 0.00000000 1
|
# generated using pymatgen
data_VPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74375400
_cell_length_b 3.82751200
_cell_length_c 8.43495000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPt2
_chemical_formula_sum 'V2 Pt4'
_cell_volume 88.58174767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.00000000 0.00000000 0.33968500 1.0
Pt Pt3 1 0.50000000 0.50000000 0.16031500 1.0
Pt Pt4 1 0.50000000 0.50000000 0.83968500 1.0
Pt Pt5 1 0.00000000 0.00000000 0.66031500 1.0
|
[
[
0,
0,
0
],
[
0.7410459001264009,
1.1839579547493078,
2.501722309855599
],
[
1.4405220234686962,
2.3015004986687346,
0.032827882305074864
]
] |
[
[
2.6307649127832806,
0,
-0.7792701634019268
],
[
-0.44919698918818446,
3.4854584534180426,
-1.5164595444374005
],
[
0,
0,
4.8302799
]
] |
[
23,
78,
78
] |
[
1,
1,
1
] | -0.543795
| 0
| 0
| 71
| 71
|
[
"V",
"Pt"
] |
mp-559417
|
mp-559417
|
LaB2ClO4
|
# generated using pymatgen
data_LaB2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26681700
_cell_length_b 6.66958168
_cell_length_c 8.26601211
_cell_angle_alpha 98.07178974
_cell_angle_beta 89.28994773
_cell_angle_gamma 107.84470496
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaB2ClO4
_chemical_formula_sum 'La2 B4 Cl2 O8'
_cell_volume 221.58076773
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78871800 0.03284700 0.77787800 1
La La1 1 0.21128200 0.96715300 0.22212200 1
B B2 1 0.83517900 0.34990400 0.14737600 1
B B3 1 0.56153300 0.43726700 0.80715100 1
B B4 1 0.16482100 0.65009600 0.85262400 1
B B5 1 0.43846700 0.56273300 0.19284900 1
Cl Cl6 1 0.85227500 0.20023000 0.45674100 1
Cl Cl7 1 0.14772500 0.79977000 0.54325900 1
O O8 1 0.10079100 0.53507000 0.17700600 1
O O9 1 0.52459100 0.37561700 0.18158400 1
O O10 1 0.36528700 0.23622500 0.79177600 1
O O11 1 0.47540900 0.62438300 0.81841600 1
O O12 1 0.63471300 0.76377500 0.20822400 1
O O13 1 0.89920900 0.46493000 0.82299400 1
O O14 1 0.16105600 0.84559700 0.92020100 1
O O15 1 0.83894400 0.15440300 0.07979900 1
|
# generated using pymatgen
data_LaB2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26681700
_cell_length_b 6.66958168
_cell_length_c 8.26601211
_cell_angle_alpha 98.07178974
_cell_angle_beta 89.28994773
_cell_angle_gamma 107.84470496
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaB2ClO4
_chemical_formula_sum 'La2 B4 Cl2 O8'
_cell_volume 221.58076787
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78871800 0.03284700 0.77787800 1.0
La La1 1 0.21128200 0.96715300 0.22212200 1.0
B B2 1 0.83517900 0.34990400 0.14737600 1.0
B B3 1 0.56153300 0.43726700 0.80715100 1.0
B B4 1 0.16482100 0.65009600 0.85262400 1.0
B B5 1 0.43846700 0.56273300 0.19284900 1.0
Cl Cl6 1 0.85227500 0.20023000 0.45674100 1.0
Cl Cl7 1 0.14772500 0.79977000 0.54325900 1.0
O O8 1 0.10079100 0.53507000 0.17700600 1.0
O O9 1 0.52459100 0.37561700 0.18158400 1.0
O O10 1 0.36528700 0.23622500 0.79177600 1.0
O O11 1 0.47540900 0.62438300 0.81841600 1.0
O O12 1 0.63471300 0.76377500 0.20822400 1.0
O O13 1 0.89920900 0.46493000 0.82299400 1.0
O O14 1 0.16105600 0.84559700 0.92020100 1.0
O O15 1 0.83894400 0.15440300 0.07979900 1.0
|
[
[
0.968189481861351,
0.20637689303897847,
1.8779961910082525
],
[
5.330664411688821,
6.076598509249768,
7.377393235965971
],
[
1.4143395235183025,
2.1984382251624415,
7.384200896353018
],
[
2.7594007326967382,
2.7473378052325934,
2.0267776721540924
],
[
4.88451437003187,
4.084537177126305,
1.8711885306212057
],
[
3.5394531608534354,
3.535637597056154,
7.2286117548201325
],
[
1.037207491532904,
1.258040164800276,
4.685912225917154
],
[
5.261646402017269,
5.024935237488472,
4.569477201057069
],
[
4.923922919981595,
3.36183164850264,
7.351518793619855
],
[
2.7917181086256955,
2.359992371681492,
7.141940132707019
],
[
3.1880915710108813,
1.4841958644056592,
1.9759683105271906
],
[
3.5071357849244778,
3.9229830306072553,
2.1134492942672054
],
[
3.110762322539292,
4.798779537883087,
7.2794211164470335
],
[
1.3749309735685786,
2.9211437537861076,
1.9038706333543693
],
[
5.297907002147005,
5.3128651512491585,
1.495882205824138
],
[
1.000946891403169,
0.9701102510395896,
7.759507221150087
]
] |
[
[
4.266489354778542,
0,
0.05287624277848949
],
[
2.0323645387716316,
6.282975402288747,
0.9365010741957341
],
[
0,
0,
8.26601211
]
] |
[
57,
57,
5,
5,
5,
5,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.143333
| 4.377
| 0
| 2
| 2
|
[
"B",
"Cl",
"La",
"O"
] |
mp-1185386
|
mp-1185386
|
LiGdTl2
|
# generated using pymatgen
data_LiGdTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20256360
_cell_length_b 5.20256360
_cell_length_c 5.20256360
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGdTl2
_chemical_formula_sum 'Li1 Gd1 Tl2'
_cell_volume 99.57199209
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiGdTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35753600
_cell_length_b 7.35753600
_cell_length_c 7.35753600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGdTl2
_chemical_formula_sum 'Li4 Gd4 Tl8'
_cell_volume 398.28796872
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd4 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd5 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd6 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd7 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.0037014949361485,
2.1239376957295204,
5.2025636
],
[
4.505552242404223,
3.1859065435942813,
7.8038454
],
[
1.5018507474680742,
1.0619688478647602,
2.6012818
]
] |
[
[
4.505552242404224,
0,
2.6012817999999998
],
[
1.5018507474680738,
4.247875391459043,
2.6012817999999998
],
[
0,
0,
5.2025636
]
] |
[
3,
64,
81,
81
] |
[
1,
1,
1
] | -0.296902
| 0
| 0.008104
| 225
| 225
|
[
"Gd",
"Li",
"Tl"
] |
mp-1008858
|
mp-1008858
|
NdBiPd
|
# generated using pymatgen
data_NdBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85578146
_cell_length_b 4.85578146
_cell_length_c 4.85578146
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdBiPd
_chemical_formula_sum 'Nd1 Bi1 Pd1'
_cell_volume 80.95849023
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_NdBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86711200
_cell_length_b 6.86711200
_cell_length_c 6.86711200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdBiPd
_chemical_formula_sum 'Nd4 Bi4 Pd4'
_cell_volume 323.83396046
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd2 1 0.50000000 0.00000000 0.00000000 1.0
Nd Nd3 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi7 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 0.75000000 0.75000000 1.0
Pd Pd10 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.8034867330569946,
1.9823644799111206,
4.855781460000001
],
[
0,
0,
0
],
[
4.205230099585492,
2.9735467198666807,
7.28367219
]
] |
[
[
4.205230099585491,
0,
2.4278907299999997
],
[
1.4017433665284982,
3.9647289598222413,
2.4278907299999997
],
[
0,
0,
4.85578146
]
] |
[
60,
83,
46
] |
[
1,
1,
1
] | -0.946083
| 0.09
| 0
| 216
| 216
|
[
"Bi",
"Nd",
"Pd"
] |
mp-13208
|
mp-13208
|
Mg2Pt
|
# generated using pymatgen
data_Mg2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33629777
_cell_length_b 5.33629777
_cell_length_c 5.33629777
_cell_angle_alpha 106.49853222
_cell_angle_beta 106.49853222
_cell_angle_gamma 115.59572352
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Pt
_chemical_formula_sum 'Mg4 Pt2'
_cell_volume 115.96338884
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81534700 0.68465300 0.50000000 1
Mg Mg1 1 0.68465300 0.18465300 0.86930600 1
Mg Mg2 1 0.18465300 0.31534700 0.50000000 1
Mg Mg3 1 0.31534700 0.81534700 0.13069400 1
Pt Pt4 1 0.25000000 0.25000000 0.00000000 1
Pt Pt5 1 0.75000000 0.75000000 0.00000000 1
|
# generated using pymatgen
data_Mg2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38578600
_cell_length_b 6.38578600
_cell_length_c 5.68751000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Pt
_chemical_formula_sum 'Mg8 Pt4'
_cell_volume 231.92677733
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18465300 0.31534700 0.00000000 1.0
Mg Mg1 1 0.18465300 0.68465300 0.50000000 1.0
Mg Mg2 1 0.31534700 0.18465300 0.50000000 1.0
Mg Mg3 1 0.31534700 0.81534700 0.00000000 1.0
Mg Mg4 1 0.68465300 0.81534700 0.50000000 1.0
Mg Mg5 1 0.68465300 0.18465300 0.00000000 1.0
Mg Mg6 1 0.81534700 0.68465300 0.00000000 1.0
Mg Mg7 1 0.81534700 0.31534700 0.50000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.25000000 1.0
Pt Pt9 1 0.00000000 0.00000000 0.75000000 1.0
Pt Pt10 1 0.50000000 0.50000000 0.75000000 1.0
Pt Pt11 1 0.50000000 0.50000000 0.25000000 1.0
|
[
[
-1.0086805289059304,
2.90784358863358,
3.321477740483691
],
[
1.0866424114022717,
0.7842542750443751,
1.9104191966771606
],
[
3.272035381309636,
1.3393350385448302,
-1.0160987236956704
],
[
1.1767124410014347,
3.462924352134036,
0.3949598201108597
],
[
1.6975161393027793,
3.185383970383808,
3.063108705091016
],
[
0.5658387131009264,
1.0617946567946026,
4.5785680816970045
]
] |
[
[
5.116586437337369,
0,
-1.5154593767578246
],
[
-2.8532315849336634,
4.24717862717841,
-1.515459376454154
],
[
0,
0,
5.33629777
]
] |
[
12,
12,
12,
12,
78,
78
] |
[
1,
1,
1
] | -0.708434
| 0
| 0
| 140
| 140
|
[
"Mg",
"Pt"
] |
mvc-5800
|
mvc-5800
|
Mg2NiIrO6
|
# generated using pymatgen
data_Mg2NiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32233700
_cell_length_b 5.10961200
_cell_length_c 9.10403426
_cell_angle_alpha 55.90461786
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2NiIrO6
_chemical_formula_sum 'Mg4 Ni2 Ir2 O12'
_cell_volume 205.02643223
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93582400 0.23551100 0.75146500 1
Mg Mg1 1 0.43582400 0.76448900 0.74853500 1
Mg Mg2 1 0.56417600 0.23551100 0.25146500 1
Mg Mg3 1 0.06417600 0.76448900 0.24853500 1
Ni Ni4 1 0.50000000 0.00000000 0.00000000 1
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1
Ir Ir6 1 0.50000000 0.50000000 0.50000000 1
Ir Ir7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.43170900 0.60442500 0.25829300 1
O O9 1 0.18108300 0.88214800 0.92985200 1
O O10 1 0.19133800 0.25213100 0.57545500 1
O O11 1 0.69133800 0.74786900 0.92454500 1
O O12 1 0.68108300 0.11785200 0.57014800 1
O O13 1 0.93170900 0.39557500 0.24170700 1
O O14 1 0.06829100 0.60442500 0.75829300 1
O O15 1 0.31891700 0.88214800 0.42985200 1
O O16 1 0.30866200 0.25213100 0.07545500 1
O O17 1 0.81891700 0.11785200 0.07014800 1
O O18 1 0.80866200 0.74786900 0.42454500 1
O O19 1 0.56829100 0.39557500 0.74170700 1
|
# generated using pymatgen
data_Mg2NiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10961200
_cell_length_b 5.32233700
_cell_length_c 9.10403426
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.09538214
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2NiIrO6
_chemical_formula_sum 'Mg4 Ni2 Ir2 O12'
_cell_volume 205.02643233
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76448900 0.06417600 0.75146500 1.0
Mg Mg1 1 0.23551100 0.56417600 0.74853500 1.0
Mg Mg2 1 0.76448900 0.43582400 0.25146500 1.0
Mg Mg3 1 0.23551100 0.93582400 0.24853500 1.0
Ni Ni4 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir6 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.39557500 0.56829100 0.25829300 1.0
O O9 1 0.11785200 0.81891700 0.92985200 1.0
O O10 1 0.74786900 0.80866200 0.57545500 1.0
O O11 1 0.25213100 0.30866200 0.92454500 1.0
O O12 1 0.88214800 0.31891700 0.57014800 1.0
O O13 1 0.60442500 0.06829100 0.24170700 1.0
O O14 1 0.39557500 0.93170900 0.75829300 1.0
O O15 1 0.11785200 0.68108300 0.42985200 1.0
O O16 1 0.74786900 0.69133800 0.07545500 1.0
O O17 1 0.88214800 0.18108300 0.07014800 1.0
O O18 1 0.25213100 0.19133800 0.42454500 1.0
O O19 1 0.60442500 0.43170900 0.74170700 1.0
|
[
[
5.043062739194911,
4.980770700688,
1.8778402696991805
],
[
2.621352716492326,
2.3196022006880006,
1.897956589379918
],
[
2.4882575872991652,
3.002734799312,
5.6453103210281075
],
[
0.06654756459657997,
0.341566299312,
5.665426640708845
],
[
5.1096103037914915,
2.6611685,
0.0041634038750855635
],
[
2.5548051518957458,
0,
3.7716334552040127
],
[
-1.6294957427583816e-16,
2.6611685,
3.76955175326647
],
[
2.5548051518957453,
5.322337,
0.002081701937543172
],
[
4.408152782066388,
2.2977007839330006,
5.595397687984334
],
[
4.149003566678691,
0.9637847509710001,
0.532233716722842
],
[
4.228641952873586,
1.018365316906,
3.204134272940393
],
[
3.435773502813652,
3.679533816906,
0.5716625861387052
],
[
3.5154118890085466,
3.624953250971,
3.2435631423562565
],
[
3.256262673620849,
4.958869283933,
5.719502677627705
],
[
1.8533476301706415,
0.363467716067,
1.8237642327803214
],
[
1.5941984147829455,
1.697383749029,
4.29970376805177
],
[
1.6738368009778395,
1.642803183094,
6.971604324269321
],
[
0.9606067371128002,
4.3585522490290005,
7.011033193685184
],
[
0.8809683509179064,
4.303971683094,
4.339132637467633
],
[
0.701457521725104,
3.024636216067,
1.9478692224236922
]
] |
[
[
5.1096103037914915,
0,
0.0041634038750854
],
[
-3.258991485516763e-16,
5.322337,
3.258991485516763e-16
],
[
0,
0,
7.53910350653294
]
] |
[
12,
12,
12,
12,
28,
28,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.872775
| 0
| 0
| 14
| 14
|
[
"Ir",
"Mg",
"Ni",
"O"
] |
mp-771024
|
mp-771024
|
Li3TiMn4O8
|
# generated using pymatgen
data_Li3TiMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16573424
_cell_length_b 6.16862063
_cell_length_c 6.11912129
_cell_angle_alpha 90.09875018
_cell_angle_beta 59.78937902
_cell_angle_gamma 59.97449903
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3TiMn4O8
_chemical_formula_sum 'Li3 Ti1 Mn4 O8'
_cell_volume 163.83516319
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000300 0.00000300 0.50000200 1
Li Li1 1 0.50000400 0.00000500 0.49999900 1
Li Li2 1 0.50000000 0.50000700 0.50000000 1
Ti Ti3 1 0.49998800 0.50000700 0.00002300 1
Mn Mn4 1 0.99992900 0.50000700 0.50001100 1
Mn Mn5 1 0.99999800 0.99999000 0.00001300 1
Mn Mn6 1 0.50000900 0.00000200 0.00000500 1
Mn Mn7 1 0.00005600 0.49994600 0.99993900 1
O O8 1 0.49501800 0.27198600 0.77658100 1
O O9 1 0.96939400 0.26091100 0.76015000 1
O O10 1 0.50048300 0.72991900 0.76036600 1
O O11 1 0.98671000 0.75065100 0.76453000 1
O O12 1 0.01328800 0.24935600 0.23547600 1
O O13 1 0.49951100 0.27009900 0.23963900 1
O O14 1 0.03061300 0.73909000 0.23984800 1
O O15 1 0.50499300 0.72802100 0.22341800 1
|
# generated using pymatgen
data_Li3TiMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.56321148
_cell_length_b 6.16480067
_cell_length_c 6.12299612
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.73600215
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3TiMn4O8
_chemical_formula_sum 'Li6 Ti2 Mn8 O16'
_cell_volume 327.67086296
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.50000000 1.0
Li Li1 1 0.00000000 0.00000000 0.00000000 1.0
Li Li2 1 0.75000000 0.25000000 0.50000000 1.0
Li Li3 1 0.25000000 0.25000000 0.50000000 1.0
Li Li4 1 0.50000000 0.50000000 0.00000000 1.0
Li Li5 1 0.25000000 0.75000000 0.50000000 1.0
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti7 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn8 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn10 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn11 1 0.25000000 0.75000000 0.00000000 1.0
Mn Mn12 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn13 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn14 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn15 1 0.75000000 0.25000000 0.00000000 1.0
O O16 1 0.72821650 0.00000000 0.73299100 1.0
O O17 1 0.50478150 0.76567450 0.26969000 1.0
O O18 1 0.50478150 0.23432550 0.26969000 1.0
O O19 1 0.24906350 0.00000000 0.76263400 1.0
O O20 1 0.75093650 0.00000000 0.23736600 1.0
O O21 1 0.49521850 0.76567450 0.73031000 1.0
O O22 1 0.49521850 0.23432550 0.73031000 1.0
O O23 1 0.27178350 0.00000000 0.26700900 1.0
O O24 1 0.22821650 0.50000000 0.73299100 1.0
O O25 1 0.00478150 0.26567450 0.26969000 1.0
O O26 1 0.00478150 0.73432550 0.26969000 1.0
O O27 1 0.74906350 0.50000000 0.76263400 1.0
O O28 1 0.25093650 0.50000000 0.23736600 1.0
O O29 1 0.99521850 0.26567450 0.73031000 1.0
O O30 1 0.99521850 0.73432550 0.73031000 1.0
O O31 1 0.77178350 0.50000000 0.26700900 1.0
|
[
[
6.199300593818206,
2.513777530238525,
4.511519813847304
],
[
7.076531976275885,
5.027590253714405,
9.080404855066574
],
[
2.6610061527855917,
0,
1.5020911175842027
],
[
3.538225371215441,
2.5137473646065054,
9.132349190779651
],
[
3.538349939084951,
2.5141043245853987,
6.070703920124236
],
[
1.7545109569752335,
5.027550032871711,
9.13765670539065
],
[
6.199290125611703,
2.513732281790496,
7.573024360556044
],
[
2.6613395724664697,
0.00002513802668225858,
4.56375688896655
],
[
5.15251653740928,
3.662112754734091,
9.079355031943305
],
[
4.408004662927636,
1.3597460288966698,
4.44583615313389
],
[
2.734217984183673,
3.716159512101792,
4.450457304112597
],
[
1.7635007324950007,
1.2506671035153052,
6.013883512250344
],
[
5.3130188451302205,
3.7769181225937625,
6.1279858880416285
],
[
4.342251822871762,
1.3114508520339587,
7.691436985313842
],
[
2.6685450927414376,
3.6678341696070618,
7.696066626240687
],
[
1.9239925133537283,
1.3654423057429586,
3.0625758788751445
]
] |
[
[
5.32208681478659,
0,
3.0041385711627138
],
[
1.7544770353544756,
5.0276053365304145,
3.014737181618976
],
[
0,
0,
6.122996120448404
]
] |
[
3,
3,
3,
22,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.338356
| 0
| 0.062045
| 12
| 12
|
[
"Li",
"Mn",
"O",
"Ti"
] |
mp-7365
|
mp-7365
|
Sr(SiAu)2
|
# generated using pymatgen
data_Sr(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00562554
_cell_length_b 6.00562554
_cell_length_c 6.00562554
_cell_angle_alpha 136.38343917
_cell_angle_beta 136.38343917
_cell_angle_gamma 63.38808611
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SiAu)2
_chemical_formula_sum 'Sr1 Si2 Au2'
_cell_volume 101.74618347
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.61663400 0.61663400 0.00000000 1
Si Si2 1 0.38336600 0.38336600 0.00000000 1
Au Au3 1 0.75000000 0.25000000 0.50000000 1
Au Au4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Sr(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46220400
_cell_length_b 4.46220400
_cell_length_c 10.21996201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SiAu)2
_chemical_formula_sum 'Sr2 Si4 Au4'
_cell_volume 203.49236722
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.88336600 1.0
Si Si3 1 0.00000000 0.00000000 0.61663400 1.0
Si Si4 1 0.00000000 0.00000000 0.38336600 1.0
Si Si5 1 0.50000000 0.50000000 0.11663400 1.0
Au Au6 1 0.50000000 0.00000000 0.75000000 1.0
Au Au7 1 0.00000000 0.50000000 0.75000000 1.0
Au Au8 1 0.00000000 0.50000000 0.25000000 1.0
Au Au9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.1456001495403894,
2.521667115366937,
-0.6434900413465469
],
[
1.3339357656708857,
1.567739429466687,
3.333680007227593
],
[
2.941310799320672,
1.022351636208406,
1.3450949826933338
],
[
0.5382251158906026,
3.067054908625218,
1.3450949831877124
]
] |
[
[
4.142853641035708,
0,
-1.657717787553855
],
[
-0.6633177258244325,
4.089406544833625,
-1.6577177865650985
],
[
0,
0,
6.00562554
]
] |
[
38,
14,
14,
79,
79
] |
[
1,
1,
1
] | -0.490125
| 0
| 0
| 139
| 139
|
[
"Sr",
"Si",
"Au"
] |
mp-17833
|
mp-17833
|
Ba3GeO
|
# generated using pymatgen
data_Ba3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61088500
_cell_length_b 7.76563200
_cell_length_c 10.89107700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3GeO
_chemical_formula_sum 'Ba12 Ge4 O4'
_cell_volume 643.69894090
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57866700 0.51958900 0.25000000 1
Ba Ba1 1 0.07866700 0.98041100 0.75000000 1
Ba Ba2 1 0.92133300 0.01958900 0.25000000 1
Ba Ba3 1 0.42133300 0.48041100 0.75000000 1
Ba Ba4 1 0.29003200 0.21052300 0.45890100 1
Ba Ba5 1 0.79003200 0.28947700 0.54109900 1
Ba Ba6 1 0.20996800 0.71052300 0.04109900 1
Ba Ba7 1 0.70996800 0.78947700 0.95890100 1
Ba Ba8 1 0.70996800 0.78947700 0.54109900 1
Ba Ba9 1 0.20996800 0.71052300 0.45890100 1
Ba Ba10 1 0.79003200 0.28947700 0.95890100 1
Ba Ba11 1 0.29003200 0.21052300 0.04109900 1
Ge Ge12 1 0.98679900 0.53978100 0.75000000 1
Ge Ge13 1 0.48679900 0.96021900 0.25000000 1
Ge Ge14 1 0.51320100 0.03978100 0.75000000 1
Ge Ge15 1 0.01320100 0.46021900 0.25000000 1
O O16 1 0.00000000 0.00000000 0.50000000 1
O O17 1 0.50000000 0.50000000 0.50000000 1
O O18 1 0.50000000 0.50000000 0.00000000 1
O O19 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61088500
_cell_length_b 7.76563200
_cell_length_c 10.89107700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3GeO
_chemical_formula_sum 'Ba12 Ge4 O4'
_cell_volume 643.69894090
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57866700 0.51958900 0.25000000 1.0
Ba Ba1 1 0.07866700 0.98041100 0.75000000 1.0
Ba Ba2 1 0.92133300 0.01958900 0.25000000 1.0
Ba Ba3 1 0.42133300 0.48041100 0.75000000 1.0
Ba Ba4 1 0.29003200 0.21052300 0.45890100 1.0
Ba Ba5 1 0.79003200 0.28947700 0.54109900 1.0
Ba Ba6 1 0.20996800 0.71052300 0.04109900 1.0
Ba Ba7 1 0.70996800 0.78947700 0.95890100 1.0
Ba Ba8 1 0.70996800 0.78947700 0.54109900 1.0
Ba Ba9 1 0.20996800 0.71052300 0.45890100 1.0
Ba Ba10 1 0.79003200 0.28947700 0.95890100 1.0
Ba Ba11 1 0.29003200 0.21052300 0.04109900 1.0
Ge Ge12 1 0.98679900 0.53978100 0.75000000 1.0
Ge Ge13 1 0.48679900 0.96021900 0.25000000 1.0
Ge Ge14 1 0.51320100 0.03978100 0.75000000 1.0
Ge Ge15 1 0.01320100 0.46021900 0.25000000 1.0
O O16 1 0.00000000 0.00000000 0.50000000 1.0
O O17 1 0.50000000 0.50000000 0.50000000 1.0
O O18 1 0.50000000 0.50000000 0.00000000 1.0
O O19 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
4.404167990295,
4.034936965248,
2.7227692500000003
],
[
0.5987254902949996,
7.613511034752,
8.16830775
],
[
7.012159509705,
0.15212096524799998,
2.7227692500000003
],
[
3.2067170097049997,
3.730695034752,
8.16830775
],
[
2.20740019832,
1.6348441455359999,
4.997926126377
],
[
6.012842698319999,
2.2479718544639997,
5.893150873623
],
[
1.5980423016799994,
5.517660145536,
0.4476123736230004
],
[
5.40348480168,
6.130787854464,
10.443464626377
],
[
5.40348480168,
6.130787854464,
5.893150873623
],
[
1.5980423016799994,
5.517660145536,
4.997926126377
],
[
6.012842698319999,
2.2479718544639997,
10.443464626377
],
[
2.20740019832,
1.6348441455359999,
0.44761237362300016
],
[
7.510413707114999,
4.191740606592,
8.16830775
],
[
3.7049712071149994,
7.456707393408,
2.7227692500000007
],
[
3.905913792885,
0.308924606592,
8.16830775
],
[
0.10047129288499977,
3.573891393408,
2.7227692500000003
],
[
0,
0,
5.4455385
],
[
3.8054424999999994,
3.882816,
5.4455385000000005
],
[
3.8054424999999994,
3.882816,
4.707700581521216e-16
],
[
0,
0,
0
]
] |
[
[
7.610885,
0,
4.660322976964302e-16
],
[
-4.75507818607813e-16,
7.765632,
4.75507818607813e-16
],
[
0,
0,
10.891077
]
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
32,
32,
32,
32,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.439803
| 0.454
| 0
| 62
| 62
|
[
"Ba",
"Ge",
"O"
] |
mp-1229156
|
mp-1229156
|
Cs3(SeO4)2
|
# generated using pymatgen
data_Cs3(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46035720
_cell_length_b 6.46035720
_cell_length_c 8.91432902
_cell_angle_alpha 67.20420936
_cell_angle_beta 67.20420936
_cell_angle_gamma 60.22182599
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3(SeO4)2
_chemical_formula_sum 'Cs3 Se2 O8'
_cell_volume 288.72204335
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00173300 0.99826700 0.00000000 1
Cs Cs1 1 0.20415700 0.20854200 0.38136900 1
Cs Cs2 1 0.79145800 0.79584300 0.61863100 1
Se Se3 1 0.39648500 0.41632200 0.76674200 1
Se Se4 1 0.58367800 0.60351500 0.23325800 1
O O5 1 0.27553800 0.70841900 0.30841600 1
O O6 1 0.71110300 0.29557600 0.28129000 1
O O7 1 0.70279000 0.70993900 0.30807400 1
O O8 1 0.70442400 0.28889700 0.71871000 1
O O9 1 0.29158100 0.72446200 0.69158400 1
O O10 1 0.29006100 0.29721000 0.69192600 1
O O11 1 0.28055000 0.37155900 0.97653200 1
O O12 1 0.62844100 0.71945000 0.02346800 1
|
# generated using pymatgen
data_Cs3(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17714001
_cell_length_b 6.48200601
_cell_length_c 8.91432902
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.60823922
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3(SeO4)2
_chemical_formula_sum 'Cs6 Se4 O16'
_cell_volume 577.44408755
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99826700 0.00000000 1.0
Cs Cs1 1 0.70634950 0.50219250 0.61863100 1.0
Cs Cs2 1 0.79365050 0.00219250 0.38136900 1.0
Cs Cs3 1 0.50000000 0.49826700 0.00000000 1.0
Cs Cs4 1 0.20634950 0.00219250 0.61863100 1.0
Cs Cs5 1 0.29365050 0.50219250 0.38136900 1.0
Se Se6 1 0.40640350 0.00991850 0.23325800 1.0
Se Se7 1 0.09359650 0.50991850 0.76674200 1.0
Se Se8 1 0.90640350 0.50991850 0.23325800 1.0
Se Se9 1 0.59359650 0.00991850 0.76674200 1.0
O O10 1 0.99197850 0.71644050 0.69158400 1.0
O O11 1 0.00333950 0.29223650 0.71871000 1.0
O O12 1 0.70636450 0.00357450 0.69192600 1.0
O O13 1 0.49666050 0.79223650 0.28129000 1.0
O O14 1 0.00802150 0.71644050 0.30841600 1.0
O O15 1 0.79363550 0.50357450 0.30807400 1.0
O O16 1 0.32605450 0.04550450 0.02346800 1.0
O O17 1 0.17394550 0.54550450 0.97653200 1.0
O O18 1 0.49197850 0.21644050 0.69158400 1.0
O O19 1 0.50333950 0.79223650 0.71871000 1.0
O O20 1 0.20636450 0.50357450 0.69192600 1.0
O O21 1 0.99666050 0.29223650 0.28129000 1.0
O O22 1 0.50802150 0.21644050 0.30841600 1.0
O O23 1 0.29363550 0.00357450 0.30807400 1.0
O O24 1 0.82605450 0.54550450 0.02346800 1.0
O O25 1 0.67394550 0.04550450 0.97653200 1.0
|
[
[
2.5798772247697883,
5.42877197864701,
6.354164517522452
],
[
0.8073338516903634,
4.327950516046681,
1.8837404794176142
],
[
1.7883544625586345,
1.1340923480101057,
4.455736343885028
],
[
-0.9912159548135814,
3.2820330840277707,
6.193914971311226
],
[
3.6268377366390308,
2.264040790384015,
0.10846570111130649
],
[
-2.4209681266865615,
3.9397666207483266,
2.5302797960840477
],
[
2.493746138258079,
1.571078617559416,
1.1287525958281317
],
[
-0.9258165446857618,
1.6162863440078428,
2.602059998591046
],
[
-0.9832598843872488,
1.6074003311344238,
6.218821490506367
],
[
0.05695390537181978,
3.8525216363369075,
5.000097627906894
],
[
3.528648018679861,
3.8607876948238093,
3.7307811943056546
],
[
-0.3937531331649262,
3.9125103805270443,
7.642438378285795
],
[
3.2133086940708386,
2.0206108061411467,
-1.5109227880816882
]
] |
[
[
6.0670887071039745,
0,
-2.219605769438181
],
[
-3.482732793535973,
5.438196372961352,
-0.18112882026599317
],
[
0,
0,
8.75073863418267
]
] |
[
55,
55,
55,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.593148
| 0
| 0.005267
| 5
| 5
|
[
"Cs",
"O",
"Se"
] |
mp-864799
|
mp-864799
|
HoLuMg2
|
# generated using pymatgen
data_HoLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30860699
_cell_length_b 5.30860699
_cell_length_c 5.30860699
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoLuMg2
_chemical_formula_sum 'Ho1 Lu1 Mg2'
_cell_volume 105.78564185
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_HoLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50750400
_cell_length_b 7.50750400
_cell_length_c 7.50750400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoLuMg2
_chemical_formula_sum 'Ho4 Lu4 Mg8'
_cell_volume 423.14256783
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.0649256746984297,
2.1672297284120132,
5.3086069899999995
],
[
0,
0,
0
],
[
4.597388512047645,
3.2508445926180203,
7.962910485
],
[
1.532462837349215,
1.0836148642060073,
2.654303495
]
] |
[
[
4.597388512047644,
0,
2.6543034949999997
],
[
1.5324628373492157,
4.334459456824027,
2.6543034949999997
],
[
0,
0,
5.30860699
]
] |
[
67,
71,
12,
12
] |
[
1,
1,
1
] | -0.058057
| 0
| 0.001741
| 225
| 225
|
[
"Ho",
"Lu",
"Mg"
] |
mp-1259697
|
mp-1259697
|
CsSrSiHO4
|
# generated using pymatgen
data_CsSrSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33929844
_cell_length_b 8.25928403
_cell_length_c 5.78044613
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.86989002
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSrSiHO4
_chemical_formula_sum 'Cs2 Sr2 Si2 H2 O8'
_cell_volume 269.97710394
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38442748 0.80499034 0.64957541 1
Cs Cs1 1 0.61557252 0.30499034 0.35042459 1
Sr Sr2 1 0.09856525 0.55761560 0.02931363 1
Sr Sr3 1 0.90143475 0.05761560 0.97068637 1
Si Si4 1 0.76032182 0.73981954 0.34038878 1
Si Si5 1 0.23967818 0.23981954 0.65961122 1
H H6 1 0.91163125 0.99479468 0.47785339 1
H H7 1 0.08836875 0.49479468 0.52214661 1
O O8 1 0.48133797 0.68837254 0.19923155 1
O O9 1 0.51866203 0.18837254 0.80076845 1
O O10 1 0.87153638 0.76948984 0.13453358 1
O O11 1 0.12846362 0.26948984 0.86546642 1
O O12 1 0.92248289 0.60904973 0.56636540 1
O O13 1 0.07751711 0.10904973 0.43363460 1
O O14 1 0.79368085 0.91886772 0.50572105 1
O O15 1 0.20631915 0.41886772 0.49427895 1
|
# generated using pymatgen
data_CsSrSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78044613
_cell_length_b 8.25928403
_cell_length_c 6.33929844
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.86989002
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSrSiHO4
_chemical_formula_sum 'Cs2 Sr2 Si2 H2 O8'
_cell_volume 269.97710409
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35042459 0.80499034 0.61557252 1.0
Cs Cs1 1 0.64957541 0.30499034 0.38442748 1.0
Sr Sr2 1 0.97068637 0.55761560 0.90143475 1.0
Sr Sr3 1 0.02931363 0.05761560 0.09856525 1.0
Si Si4 1 0.65961122 0.73981954 0.23967818 1.0
Si Si5 1 0.34038878 0.23981954 0.76032182 1.0
H H6 1 0.52214661 0.99479468 0.08836875 1.0
H H7 1 0.47785339 0.49479468 0.91163125 1.0
O O8 1 0.80076845 0.68837254 0.51866203 1.0
O O9 1 0.19923155 0.18837254 0.48133797 1.0
O O10 1 0.86546642 0.76948984 0.12846362 1.0
O O11 1 0.13453358 0.26948984 0.87153638 1.0
O O12 1 0.43363460 0.60904973 0.07751711 1.0
O O13 1 0.56636540 0.10904973 0.92248289 1.0
O O14 1 0.49427895 0.91886772 0.20631915 1.0
O O15 1 0.50572105 0.41886772 0.79368085 1.0
|
[
[
2.653394307992469,
2.1738901749105066,
6.6486438594662705
],
[
0.2619045206616585,
3.4809869814012813,
2.519001844466271
],
[
-0.11295810095422933,
0.5573743806311604,
4.605505619958868
],
[
3.028256929608357,
5.097502775680628,
0.4758636049588687
],
[
-0.21083500468096103,
4.299526491363404,
6.110379711803947
],
[
3.1261338333350883,
1.3553506649483846,
1.9807376968039463
],
[
0.15024796317281647,
5.15516273060496,
8.21629181365296
],
[
2.765050865481311,
0.4997144257068272,
4.08664979865296
],
[
-0.22745694360939875,
2.7219070910184886,
5.685464326312537
],
[
3.142755772263527,
2.932970065293299,
1.5558223113125367
],
[
-1.7194159953157055,
4.92843116615667,
6.355435146759255
],
[
4.634714823969832,
0.7264459901551181,
2.2257931317592554
],
[
0.6307953217746615,
5.216527421749481,
5.030314708464812
],
[
2.284503506879467,
0.4383497345623081,
0.9006726934648119
],
[
0.6492807408246385,
4.488167708067122,
7.589189485478513
],
[
2.2660180878294893,
1.1667094482446654,
3.459547470478512
]
] |
[
[
5.78044613,
0,
3.539502425374102e-16
],
[
-2.8651473013458726,
5.654877156311788,
3.881700771692905e-16
],
[
0,
0,
8.25928403
]
] |
[
55,
55,
38,
38,
14,
14,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.699893
| 3.9473
| 0.032505
| 4
| 4
|
[
"Cs",
"H",
"O",
"Si",
"Sr"
] |
mp-1219401
|
mp-1219401
|
Sm2UTe5
|
# generated using pymatgen
data_Sm2UTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35071400
_cell_length_b 4.36979400
_cell_length_c 26.73552500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2UTe5
_chemical_formula_sum 'Sm4 U2 Te10'
_cell_volume 508.28842050
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.09036900 1
Sm Sm1 1 0.50000000 0.50000000 0.42083200 1
Sm Sm2 1 0.50000000 0.50000000 0.75369800 1
Sm Sm3 1 0.00000000 0.00000000 0.24663700 1
U U4 1 0.00000000 0.00000000 0.57848700 1
U U5 1 0.00000000 0.00000000 0.91024200 1
Te Te6 1 0.50000000 0.50000000 0.21244900 1
Te Te7 1 0.50000000 0.50000000 0.54589100 1
Te Te8 1 0.50000000 0.50000000 0.87708000 1
Te Te9 1 0.00000000 0.00000000 0.12395600 1
Te Te10 1 0.00000000 0.00000000 0.45560500 1
Te Te11 1 0.00000000 0.00000000 0.78857500 1
Te Te12 1 0.00000000 0.50000000 0.99809400 1
Te Te13 1 0.00000000 0.50000000 0.33377200 1
Te Te14 1 0.00000000 0.50000000 0.66614000 1
Te Te15 1 0.50000000 0.00000000 0.99817300 1
|
# generated using pymatgen
data_Sm2UTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35071400
_cell_length_b 4.36979400
_cell_length_c 26.73552500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2UTe5
_chemical_formula_sum 'Sm4 U2 Te10'
_cell_volume 508.28842050
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.09036900 1.0
Sm Sm1 1 0.50000000 0.50000000 0.42083200 1.0
Sm Sm2 1 0.50000000 0.50000000 0.75369800 1.0
Sm Sm3 1 0.00000000 0.00000000 0.24663700 1.0
U U4 1 0.00000000 0.00000000 0.57848700 1.0
U U5 1 0.00000000 0.00000000 0.91024200 1.0
Te Te6 1 0.50000000 0.50000000 0.21244900 1.0
Te Te7 1 0.50000000 0.50000000 0.54589100 1.0
Te Te8 1 0.50000000 0.50000000 0.87708000 1.0
Te Te9 1 0.00000000 0.00000000 0.12395600 1.0
Te Te10 1 0.00000000 0.00000000 0.45560500 1.0
Te Te11 1 0.00000000 0.00000000 0.78857500 1.0
Te Te12 1 0.00000000 0.50000000 0.99809400 1.0
Te Te13 1 0.00000000 0.50000000 0.33377200 1.0
Te Te14 1 0.00000000 0.50000000 0.66614000 1.0
Te Te15 1 0.50000000 0.00000000 0.99817300 1.0
|
[
[
2.175357,
2.184897,
2.4160626587250005
],
[
2.175357,
2.184897,
11.2511644568
],
[
2.175357,
2.184897,
20.15051172145
],
[
0,
0,
6.593969679424999
],
[
0,
0,
15.466153650674999
],
[
0,
0,
24.335797747049998
],
[
2.175357,
2.184897,
5.679935550725
],
[
2.175357,
2.184897,
14.594682477775
],
[
2.175357,
2.184897,
23.449194267
],
[
0,
0,
3.3140287368999997
],
[
0,
0,
12.180838867624999
],
[
0,
0,
21.082966626875
],
[
-1.3378635587583271e-16,
2.184897,
26.68456708935
],
[
-1.3378635587583271e-16,
2.184897,
8.923569650300001
],
[
-1.3378635587583271e-16,
2.184897,
17.8096026235
],
[
2.175357,
0,
26.686679195824997
]
] |
[
[
4.350714,
0,
2.664043987052789e-16
],
[
-2.6757271175166543e-16,
4.369794,
2.6757271175166543e-16
],
[
0,
0,
26.735525
]
] |
[
62,
62,
62,
62,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.357711
| 0
| 0.060465
| 25
| 25
|
[
"Sm",
"Te",
"U"
] |
mp-1216392
|
mp-1216392
|
VCrO3
|
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09395200
_cell_length_b 5.51963563
_cell_length_c 5.09395810
_cell_angle_alpha 62.51947832
_cell_angle_beta 120.00009278
_cell_angle_gamma 90.00018649
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V2 Cr2 O6'
_cell_volume 104.96264149
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64953900 0.05137200 0.29907500 1
V V1 1 0.14954000 0.55136800 0.29908200 1
Cr Cr2 1 0.84822700 0.45533700 0.69644900 1
Cr Cr3 1 0.34822000 0.95534400 0.69644500 1
O O4 1 0.05749700 0.74775800 0.50619700 1
O O5 1 0.74602500 0.74776200 0.80352500 1
O O6 1 0.44870600 0.74776700 0.19475200 1
O O7 1 0.24604300 0.24776900 0.19474900 1
O O8 1 0.55750300 0.24776300 0.80352500 1
O O9 1 0.94869800 0.24775800 0.50620000 1
|
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09394995
_cell_length_b 5.09394995
_cell_length_c 14.01249800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V6 Cr6 O18'
_cell_volume 314.88758857
_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
V V0 1 0.66666667 0.33333333 0.98286933 1.0
V V1 1 0.33333333 0.66666667 0.81620267 1.0
V V2 1 0.33333333 0.66666667 0.31620267 1.0
V V3 1 0.00000000 0.00000000 0.14953600 1.0
V V4 1 0.00000000 0.00000000 0.64953600 1.0
V V5 1 0.66666667 0.33333333 0.48286933 1.0
Cr Cr6 1 0.00000000 0.00000000 0.84821433 1.0
Cr Cr7 1 0.66666667 0.33333333 0.68154767 1.0
Cr Cr8 1 0.66666667 0.33333333 0.18154767 1.0
Cr Cr9 1 0.33333333 0.66666667 0.01488100 1.0
Cr Cr10 1 0.33333333 0.66666667 0.51488100 1.0
Cr Cr11 1 0.00000000 1.00000000 0.34821433 1.0
O O12 1 0.99528733 0.30204067 0.75074067 1.0
O O13 1 0.69795933 0.69324667 0.75074067 1.0
O O14 1 0.30675333 0.00471267 0.75074067 1.0
O O15 1 0.64008667 0.96870733 0.91740733 1.0
O O16 1 0.03129267 0.67137933 0.91740733 1.0
O O17 1 0.32862067 0.35991333 0.91740733 1.0
O O18 1 0.66195400 0.63537400 0.08407400 1.0
O O19 1 0.36462600 0.02658000 0.08407400 1.0
O O20 1 0.97342000 0.33804600 0.08407400 1.0
O O21 1 0.30675333 0.30204067 0.25074067 1.0
O O22 1 0.69795933 0.00471267 0.25074067 1.0
O O23 1 0.99528733 0.69324667 0.25074067 1.0
O O24 1 0.32862067 0.96870733 0.41740733 1.0
O O25 1 0.03129267 0.35991333 0.41740733 1.0
O O26 1 0.64008667 0.67137933 0.41740733 1.0
O O27 1 0.97342000 0.63537400 0.58407400 1.0
O O28 1 0.36462600 0.33804600 0.58407400 1.0
O O29 1 0.66195400 0.02658000 0.58407400 1.0
|
[
[
2.35772543287139,
1.4747109747580622,
0.9865472171808268
],
[
3.7931910282156522,
3.5786264671144314,
3.7463511177030306
],
[
3.583126933482281,
0.6386638351637522,
4.150347625942033
],
[
5.018551430415913,
2.7425919511645587,
6.910186386078183
],
[
3.870330175475817,
2.3198050595328468,
5.317196721365984
],
[
6.337109658069571,
3.965928294231287,
6.0161041650568015
],
[
1.609198923339978,
1.068608333191737,
4.5851764053888235
],
[
1.0273682908863677,
0.2158390725987263,
1.8253659380620564
],
[
5.79588140094048,
3.172650061992485,
3.2562949954105003
],
[
3.5579838130856407,
1.861979138823084,
2.557387762042481
]
] |
[
[
4.519192522553913,
0,
2.3505752949357808
],
[
2.870902372821683,
4.20788147929049,
-0.00001658012364188505
],
[
0,
0,
5.51963563
]
] |
[
23,
23,
24,
24,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.443056
| 1.6545
| 0.007511
| 161
| 161
|
[
"Cr",
"O",
"V"
] |
mp-1186340
|
mp-1186340
|
NdY3
|
# generated using pymatgen
data_NdY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32956433
_cell_length_b 7.32956433
_cell_length_c 5.81557300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000295
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdY3
_chemical_formula_sum 'Nd2 Y6'
_cell_volume 270.56988172
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.66666700 0.33333300 0.25000000 1
Nd Nd1 1 0.33333300 0.66666700 0.75000000 1
Y Y2 1 0.83412600 0.16587400 0.75000000 1
Y Y3 1 0.33174800 0.16587400 0.75000000 1
Y Y4 1 0.83412600 0.66825200 0.75000000 1
Y Y5 1 0.16587400 0.83412600 0.25000000 1
Y Y6 1 0.66825200 0.83412600 0.25000000 1
Y Y7 1 0.16587400 0.33174800 0.25000000 1
|
# generated using pymatgen
data_NdY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32956433
_cell_length_b 7.32956433
_cell_length_c 5.81557300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdY3
_chemical_formula_sum 'Nd2 Y6'
_cell_volume 270.56989000
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.66666667 0.33333333 0.25000000 1.0
Nd Nd1 1 0.33333333 0.66666667 0.75000000 1.0
Y Y2 1 0.83412600 0.16587400 0.75000000 1.0
Y Y3 1 0.33174800 0.16587400 0.75000000 1.0
Y Y4 1 0.83412600 0.66825200 0.75000000 1.0
Y Y5 1 0.16587400 0.83412600 0.25000000 1.0
Y Y6 1 0.66825200 0.83412600 0.25000000 1.0
Y Y7 1 0.16587400 0.33174800 0.25000000 1.0
|
[
[
4.36167975,
2.115862906587614,
3.6647822739398874
],
[
1.4538932500000008,
4.231725813175228,
2.178797718664256e-7
],
[
1.4538932499999997,
1.0528999313019411,
1.8236762847225139
],
[
1.4538932500000008,
4.241788857158958,
3.6647823833978896
],
[
1.4538932500000004,
1.0528999313019411,
5.505888153699255
],
[
4.361679750000001,
5.294688788460899,
1.841106207097145
],
[
4.36167975,
2.105799862603883,
1.0842176806684414e-7
],
[
4.361679750000001,
5.294688788460898,
-1.8411056618795958
]
] |
[
[
5.815573,
0,
3.561011429828885e-16
],
[
2.43021794861458e-15,
6.3475887197628404,
-3.6647818381803425
],
[
0,
0,
7.329564330000001
]
] |
[
60,
60,
39,
39,
39,
39,
39,
39
] |
[
1,
1,
1
] | 0.013357
| 0
| 0.013357
| 194
| 194
|
[
"Nd",
"Y"
] |
mp-1206989
|
mp-1206989
|
TbBiPt
|
# generated using pymatgen
data_TbBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78168091
_cell_length_b 4.78168091
_cell_length_c 4.78168091
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbBiPt
_chemical_formula_sum 'Tb1 Bi1 Pt1'
_cell_volume 77.30841652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.50000000 1
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_TbBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76231799
_cell_length_b 6.76231799
_cell_length_c 6.76231799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbBiPt
_chemical_formula_sum 'Tb4 Bi4 Pt4'
_cell_volume 309.23366525
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.00000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt9 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt10 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.7607047605673953,
1.9521130570511889,
4.7816809099999995
],
[
0,
0,
0
],
[
4.141057140851093,
2.928169585576783,
7.172521365000001
]
] |
[
[
4.141057140851093,
0,
2.390840455
],
[
1.3803523802836986,
3.9042261141023777,
2.3908404549999998
],
[
0,
0,
4.781680910000001
]
] |
[
65,
83,
78
] |
[
1,
1,
1
] | -1.036401
| 0
| 0
| 216
| 216
|
[
"Bi",
"Pt",
"Tb"
] |
mp-20384
|
mp-20384
|
CeAgAs2
|
# generated using pymatgen
data_CeAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10202100
_cell_length_b 4.10202100
_cell_length_c 10.19306400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAgAs2
_chemical_formula_sum 'Ce2 Ag2 As4'
_cell_volume 171.51436897
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.77880900 1
Ce Ce1 1 0.00000000 0.50000000 0.22119100 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.50000000 1
As As4 1 0.50000000 0.00000000 0.31150400 1
As As5 1 0.00000000 0.50000000 0.68849600 1
As As6 1 0.50000000 0.50000000 0.00000000 1
As As7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CeAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10202100
_cell_length_b 4.10202100
_cell_length_c 10.19306400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAgAs2
_chemical_formula_sum 'Ce2 Ag2 As4'
_cell_volume 171.51436897
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.77880900 1.0
Ce Ce1 1 0.00000000 0.50000000 0.22119100 1.0
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag3 1 0.00000000 0.00000000 0.50000000 1.0
As As4 1 0.50000000 0.00000000 0.31150400 1.0
As As5 1 0.00000000 0.50000000 0.68849600 1.0
As As6 1 0.50000000 0.50000000 0.00000000 1.0
As As7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.0510105,
0,
7.938449980775999
],
[
-1.255881721921306e-16,
2.0510105,
2.254614019224
],
[
2.0510105,
2.0510105,
5.096532
],
[
0,
0,
5.096532
],
[
2.0510105,
0,
3.175180208256
],
[
-1.255881721921306e-16,
2.0510105,
7.017883791744
],
[
2.0510105,
2.0510105,
2.511763443842612e-16
],
[
0,
0,
0
]
] |
[
[
4.102021,
0,
2.511763443842612e-16
],
[
-2.511763443842612e-16,
4.102021,
2.511763443842612e-16
],
[
0,
0,
10.193064
]
] |
[
58,
58,
47,
47,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.785079
| 0
| 0.000467
| 129
| 129
|
[
"Ce",
"Ag",
"As"
] |
mp-556324
|
mp-556324
|
NiF2
|
# generated using pymatgen
data_NiF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11815300
_cell_length_b 4.64407600
_cell_length_c 4.74356500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiF2
_chemical_formula_sum 'Ni2 F4'
_cell_volume 68.69127783
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.00000000 0.28800700 0.31989400 1
F F3 1 0.50000000 0.21199300 0.81989400 1
F F4 1 0.00000000 0.71199300 0.68010600 1
F F5 1 0.50000000 0.78800700 0.18010600 1
|
# generated using pymatgen
data_NiF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11815300
_cell_length_b 4.64407600
_cell_length_c 4.74356500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiF2
_chemical_formula_sum 'Ni2 F4'
_cell_volume 68.69127783
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.00000000 0.28800700 0.31989400 1.0
F F3 1 0.50000000 0.21199300 0.81989400 1.0
F F4 1 0.00000000 0.71199300 0.68010600 1.0
F F5 1 0.50000000 0.78800700 0.18010600 1.0
|
[
[
0,
0,
0
],
[
1.5590764999999998,
2.322038,
2.3717825000000006
],
[
-8.189987101440038e-17,
1.3375263965320001,
1.5174379821100001
],
[
1.5590765,
0.9845116034679999,
3.8892204821100003
],
[
-2.0246776940545183e-16,
3.306549603468,
3.22612701789
],
[
1.5590764999999998,
3.659564396532,
0.8543445178900003
]
] |
[
[
3.118153,
0,
1.9093180453508583e-16
],
[
-2.843676404198522e-16,
4.644076,
2.843676404198522e-16
],
[
0,
0,
4.743565
]
] |
[
28,
28,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.317543
| 0
| 0.001806
| 58
| 58
|
[
"F",
"Ni"
] |
mp-1222987
|
mp-1222987
|
LaNi5H6
|
# generated using pymatgen
data_LaNi5H6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30136049
_cell_length_b 5.30136049
_cell_length_c 4.20129400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000611
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNi5H6
_chemical_formula_sum 'La1 Ni5 H6'
_cell_volume 102.25589467
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.89614900 1
Ni Ni1 1 0.64646000 0.82323000 0.49948600 1
Ni Ni2 1 0.17677000 0.82323000 0.49948600 1
Ni Ni3 1 0.17677000 0.35354000 0.49948600 1
Ni Ni4 1 0.00000000 0.00000000 0.04944400 1
Ni Ni5 1 0.33333300 0.66666700 0.01626300 1
H H6 1 0.67478900 0.83739500 0.88694300 1
H H7 1 0.16260500 0.83739500 0.88694300 1
H H8 1 0.16260500 0.32521100 0.88694300 1
H H9 1 0.31262300 0.15631200 0.36153200 1
H H10 1 0.84368800 0.15631200 0.36153200 1
H H11 1 0.84368800 0.68737700 0.36153200 1
|
# generated using pymatgen
data_LaNi5H6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30136049
_cell_length_b 5.30136049
_cell_length_c 4.20129400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNi5H6
_chemical_formula_sum 'La1 Ni5 H6'
_cell_volume 102.25590098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.89614900 1.0
Ni Ni1 1 0.64646000 0.82323000 0.49948600 1.0
Ni Ni2 1 0.17677000 0.82323000 0.49948600 1.0
Ni Ni3 1 0.17677000 0.35354000 0.49948600 1.0
Ni Ni4 1 0.00000000 0.00000000 0.04944400 1.0
Ni Ni5 1 0.33333333 0.66666667 0.01626300 1.0
H H6 1 0.67478900 0.83739450 0.88694300 1.0
H H7 1 0.16260550 0.83739450 0.88694300 1.0
H H8 1 0.16260550 0.32521100 0.88694300 1.0
H H9 1 0.31262300 0.15631150 0.36153200 1.0
H H10 1 0.84368850 0.15631150 0.36153200 1.0
H H11 1 0.84368850 0.68737700 0.36153200 1.0
|
[
[
0.43630858319400073,
1.5303708587638558,
2.6506804081981685
],
[
2.102806465116001,
1.6231419402221205,
1.7309124136259916e-7
],
[
2.1028064651160014,
3.779541606180507,
1.2449984073229339
],
[
2.102806465116001,
3.779541606180507,
-1.2449976012251665
],
[
3.9935652194639997,
0,
2.445353431601392e-16
],
[
4.132968355678001,
3.0607417175277116,
3.263963360089243e-7
],
[
0.47498569575800037,
1.493080312048357,
0.0000028099017633491103
],
[
0.4749856957580013,
3.844574715823677,
1.3576390712693147
],
[
0.4749856957580018,
3.844574715823677,
-1.3576329499408455
],
[
2.6823917775920014,
3.1558251893535685,
2.6506832322162466
],
[
2.6823917775920005,
0.7176459890252875,
1.2429994678988165
],
[
2.6823917775920005,
0.7176459890252875,
4.058366476520666
]
] |
[
[
4.201294,
0,
2.57255062468849e-16
],
[
1.757738990283976e-15,
4.591112576291567,
-2.650679755405496
],
[
0,
0,
5.30136049
]
] |
[
57,
28,
28,
28,
28,
28,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.309931
| 0
| 0.009015
| 156
| 156
|
[
"H",
"La",
"Ni"
] |
mp-1101785
|
mp-1101785
|
YCoGe
|
# generated using pymatgen
data_YCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21268400
_cell_length_b 6.89300600
_cell_length_c 7.27412600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCoGe
_chemical_formula_sum 'Y4 Co4 Ge4'
_cell_volume 211.22647878
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.00804200 0.80284000 1
Y Y1 1 0.25000000 0.50804200 0.69716000 1
Y Y2 1 0.75000000 0.99195800 0.19716000 1
Y Y3 1 0.75000000 0.49195800 0.30284000 1
Co Co4 1 0.25000000 0.84643700 0.43358100 1
Co Co5 1 0.25000000 0.34643700 0.06641900 1
Co Co6 1 0.75000000 0.15356300 0.56641900 1
Co Co7 1 0.75000000 0.65356300 0.93358100 1
Ge Ge8 1 0.25000000 0.20212200 0.39875000 1
Ge Ge9 1 0.25000000 0.70212200 0.10125000 1
Ge Ge10 1 0.75000000 0.79787800 0.60125000 1
Ge Ge11 1 0.75000000 0.29787800 0.89875000 1
|
# generated using pymatgen
data_YCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21268400
_cell_length_b 6.89300600
_cell_length_c 7.27412600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCoGe
_chemical_formula_sum 'Y4 Co4 Ge4'
_cell_volume 211.22647878
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.00804200 0.19716000 1.0
Y Y1 1 0.25000000 0.50804200 0.30284000 1.0
Y Y2 1 0.75000000 0.99195800 0.80284000 1.0
Y Y3 1 0.75000000 0.49195800 0.69716000 1.0
Co Co4 1 0.25000000 0.84643700 0.56641900 1.0
Co Co5 1 0.25000000 0.34643700 0.93358100 1.0
Co Co6 1 0.75000000 0.15356300 0.43358100 1.0
Co Co7 1 0.75000000 0.65356300 0.06641900 1.0
Ge Ge8 1 0.25000000 0.20212200 0.60125000 1.0
Ge Ge9 1 0.25000000 0.70212200 0.89875000 1.0
Ge Ge10 1 0.75000000 0.79787800 0.39875000 1.0
Ge Ge11 1 0.75000000 0.29787800 0.10125000 1.0
|
[
[
1.053171,
0.055433554252,
5.83995931784
],
[
1.0531709999999999,
3.501936554252,
5.07122968216
],
[
3.159513,
6.837572445748,
1.4341666821600005
],
[
3.1595130000000005,
3.3910694457479997,
2.2028963178400005
],
[
1.0531709999999996,
5.8344953196219995,
3.1539228252060005
],
[
1.0531709999999999,
2.387992319622,
0.48314017479400023
],
[
3.1595130000000005,
1.058510680378,
4.120203174794001
],
[
3.159513,
4.505013680378,
6.7909858252060005
],
[
1.053171,
1.393228158732,
2.9005577425
],
[
1.0531709999999999,
4.8397311587319995,
0.7365052575000004
],
[
3.159513,
5.499777841268,
4.3735682575
],
[
3.1595130000000005,
2.0532748412679998,
6.537620742500001
]
] |
[
[
4.212684,
0,
2.5795249882096344e-16
],
[
-4.2207488672017503e-16,
6.893006,
4.2207488672017503e-16
],
[
0,
0,
7.274126
]
] |
[
39,
39,
39,
39,
27,
27,
27,
27,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.662126
| 0
| 0
| 62
| 62
|
[
"Co",
"Ge",
"Y"
] |
mp-6574
|
mp-6574
|
Er2C(NO)2
|
# generated using pymatgen
data_Er2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69112387
_cell_length_b 3.69112387
_cell_length_c 8.16004400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999763
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2C(NO)2
_chemical_formula_sum 'Er2 C1 N2 O2'
_cell_volume 96.28095334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.66666700 0.33333300 0.82369600 1
Er Er1 1 0.33333300 0.66666700 0.17630400 1
C C2 1 0.00000000 0.00000000 0.50000000 1
N N3 1 0.00000000 0.00000000 0.65143000 1
N N4 1 0.00000000 0.00000000 0.34857000 1
O O5 1 0.33333300 0.66666700 0.89725100 1
O O6 1 0.66666700 0.33333300 0.10274900 1
|
# generated using pymatgen
data_Er2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69112387
_cell_length_b 3.69112387
_cell_length_c 8.16004400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2C(NO)2
_chemical_formula_sum 'Er2 C1 N2 O2'
_cell_volume 96.28095115
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.66666667 0.33333333 0.82369600 1.0
Er Er1 1 0.33333333 0.66666667 0.17630400 1.0
C C2 1 0.00000000 0.00000000 0.50000000 1.0
N N3 1 0.00000000 0.00000000 0.65143000 1.0
N N4 1 0.00000000 0.00000000 0.34857000 1.0
O O5 1 0.33333333 0.66666667 0.89725100 1.0
O O6 1 0.66666667 0.33333333 0.10274900 1.0
|
[
[
9.73623996157916e-16,
2.1310713345099592,
1.4386483973760005
],
[
1.845562001112712,
1.0655356672549794,
6.721395602624
],
[
0,
0,
4.080022
],
[
0,
0,
2.8443465370800003
],
[
0,
0,
5.315697462919999
],
[
1.845562001112712,
1.0655356672549794,
0.8384363609560014
],
[
9.73623996157916e-16,
2.1310713345099592,
7.321607639044
]
] |
[
[
3.6911240022254224,
0,
1.0456103305325109e-15
],
[
-1.8455620011127098,
3.196607001764938,
2.2601615163259456e-16
],
[
0,
0,
8.160044
]
] |
[
68,
68,
6,
7,
7,
8,
8
] |
[
1,
1,
1
] | -2.512906
| 4.0129
| 0
| 164
| 164
|
[
"C",
"Er",
"N",
"O"
] |
mp-997000
|
mp-997000
|
AgHgO2
|
# generated using pymatgen
data_AgHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06750000
_cell_length_b 5.45937997
_cell_length_c 5.94371021
_cell_angle_alpha 92.11358398
_cell_angle_beta 95.11260153
_cell_angle_gamma 90.52818554
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgHgO2
_chemical_formula_sum 'Ag2 Hg2 O4'
_cell_volume 131.36128293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.00000000 1
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.00000000 0.00000000 0.50000000 1
Hg Hg3 1 0.00000000 0.50000000 0.00000000 1
O O4 1 0.70177000 0.71638000 0.79078000 1
O O5 1 0.66087000 0.78811000 0.29347000 1
O O6 1 0.29823000 0.28362000 0.20922000 1
O O7 1 0.33913000 0.21189000 0.70653000 1
|
# generated using pymatgen
data_AgHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06750000
_cell_length_b 5.45937997
_cell_length_c 5.94371021
_cell_angle_alpha 92.11358398
_cell_angle_beta 95.11260153
_cell_angle_gamma 90.52818554
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgHgO2
_chemical_formula_sum 'Ag2 Hg2 O4'
_cell_volume 131.36128289
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg2 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg3 1 0.00000000 0.50000000 0.00000000 1.0
O O4 1 0.70177000 0.71638000 0.79078000 1.0
O O5 1 0.66087000 0.78811000 0.29347000 1.0
O O6 1 0.29823000 0.28362000 0.20922000 1.0
O O7 1 0.33913000 0.21189000 0.70653000 1.0
|
[
[
2.0256587054290187,
0,
-0.18123430033972876
],
[
1.991387574776992,
2.7276176257028033,
2.6899481084187804
],
[
0,
0,
2.971855105
],
[
-0.03427113065202662,
2.7276176257028033,
-0.10067269624149082
],
[
2.7939907142648472,
3.9080214294019484,
4.301557757698019
],
[
2.623375295757414,
4.299325453985272,
1.3460736939279043
],
[
1.1887844352891368,
1.547213822003658,
1.078338459139542
],
[
1.3593998537965704,
1.155909797420334,
4.033822522909657
]
] |
[
[
4.051317410858037,
0,
-0.3624686006794575
],
[
-0.06854226130405323,
5.455235251405607,
-0.20134539248298164
],
[
0,
0,
5.94371021
]
] |
[
47,
47,
80,
80,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.512443
| 0
| 0.029147
| 2
| 2
|
[
"Ag",
"Hg",
"O"
] |
mp-1223522
|
mp-1223522
|
KFeSeS
|
# generated using pymatgen
data_KFeSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86252399
_cell_length_b 6.86252399
_cell_length_c 5.48436535
_cell_angle_alpha 78.25608152
_cell_angle_beta 78.25608152
_cell_angle_gamma 116.89060930
_symmetry_Int_Tables_number 1
_chemical_formula_structural KFeSeS
_chemical_formula_sum 'K2 Fe2 Se2 S2'
_cell_volume 212.21685867
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35807200 0.64192800 0.50000000 1
K K1 1 0.63871800 0.36128200 0.00000000 1
Fe Fe2 1 0.00328100 0.99671900 0.50000000 1
Fe Fe3 1 0.00554100 0.99445900 0.00000000 1
Se Se4 1 0.08863600 0.31107000 0.14707600 1
Se Se5 1 0.68893000 0.91136400 0.85292400 1
S S6 1 0.92783800 0.71101500 0.34315500 1
S S7 1 0.28898500 0.07216200 0.65684500 1
|
# generated using pymatgen
data_KFeSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18248600
_cell_length_b 11.69567599
_cell_length_c 5.48436535
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.88864924
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KFeSeS
_chemical_formula_sum 'K4 Fe4 Se4 S4'
_cell_volume 424.43371713
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.14192800 0.50000000 1.0
K K1 1 0.50000000 0.86128200 0.00000000 1.0
K K2 1 0.00000000 0.64192800 0.50000000 1.0
K K3 1 0.00000000 0.36128200 0.00000000 1.0
Fe Fe4 1 0.50000000 0.49671900 0.50000000 1.0
Fe Fe5 1 0.50000000 0.49445900 0.00000000 1.0
Fe Fe6 1 0.00000000 0.99671900 0.50000000 1.0
Fe Fe7 1 0.00000000 0.99445900 0.00000000 1.0
Se Se8 1 0.19985300 0.11121700 0.85292400 1.0
Se Se9 1 0.80014700 0.11121700 0.14707600 1.0
Se Se10 1 0.69985300 0.61121700 0.85292400 1.0
Se Se11 1 0.30014700 0.61121700 0.14707600 1.0
S S12 1 0.81942650 0.89158850 0.65684500 1.0
S S13 1 0.18057350 0.89158850 0.34315500 1.0
S S14 1 0.31942650 0.39158850 0.65684500 1.0
S S15 1 0.68057350 0.39158850 0.34315500 1.0
|
[
[
1.3547680547125023,
3.696949326200985,
-0.09330263759271576
],
[
4.62102021548404,
2.0806714249394695,
2.1455799012931323
],
[
0.6196754144768238,
5.740238212792898,
-3.6292792203753392
],
[
3.309138705900915,
5.727222570108338,
-4.164893151170298
],
[
3.9353209845552755,
1.7914937919849896,
-1.3093435743475113
],
[
-1.0985244312392026,
5.248667336093509,
1.7348923663951112
],
[
2.0538153581134075,
4.094830612107266,
3.4272128637760293
],
[
1.6930792187489325,
0.41559062274478675,
1.3761314919226968
]
] |
[
[
5.369561579976449,
0,
-1.1162758311105025
],
[
-2.071903290206568,
5.759133931221235,
-3.1038409481822637
],
[
0,
0,
6.86252399
]
] |
[
19,
19,
26,
26,
34,
34,
16,
16
] |
[
1,
1,
1
] | -0.940946
| 0
| 0.027234
| 5
| 5
|
[
"Fe",
"K",
"S",
"Se"
] |
mp-1211395
|
mp-1211395
|
KTaF6
|
# generated using pymatgen
data_KTaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28869400
_cell_length_b 5.28869400
_cell_length_c 9.97231800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTaF6
_chemical_formula_sum 'K2 Ta2 F12'
_cell_volume 278.92856885
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
K K1 1 0.00000000 0.00000000 0.50000000 1
Ta Ta2 1 0.50000000 0.50000000 0.25000000 1
Ta Ta3 1 0.50000000 0.50000000 0.75000000 1
F F4 1 0.24182000 0.24182000 0.25000000 1
F F5 1 0.75818000 0.75818000 0.25000000 1
F F6 1 0.24182000 0.75818000 0.75000000 1
F F7 1 0.75818000 0.24182000 0.75000000 1
F F8 1 0.30715700 0.67236100 0.11409000 1
F F9 1 0.69284300 0.32763900 0.11409000 1
F F10 1 0.67236100 0.69284300 0.88591000 1
F F11 1 0.30715700 0.32763900 0.61409000 1
F F12 1 0.32763900 0.30715700 0.88591000 1
F F13 1 0.69284300 0.67236100 0.61409000 1
F F14 1 0.67236100 0.30715700 0.38591000 1
F F15 1 0.32763900 0.69284300 0.38591000 1
|
# generated using pymatgen
data_KTaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28869400
_cell_length_b 5.28869400
_cell_length_c 9.97231800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTaF6
_chemical_formula_sum 'K2 Ta2 F12'
_cell_volume 278.92856885
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta2 1 0.50000000 0.50000000 0.25000000 1.0
Ta Ta3 1 0.50000000 0.50000000 0.75000000 1.0
F F4 1 0.24182000 0.24182000 0.25000000 1.0
F F5 1 0.75818000 0.75818000 0.25000000 1.0
F F6 1 0.24182000 0.75818000 0.75000000 1.0
F F7 1 0.75818000 0.24182000 0.75000000 1.0
F F8 1 0.30715700 0.67236100 0.11409000 1.0
F F9 1 0.69284300 0.32763900 0.11409000 1.0
F F10 1 0.67236100 0.69284300 0.88591000 1.0
F F11 1 0.30715700 0.32763900 0.61409000 1.0
F F12 1 0.32763900 0.30715700 0.88591000 1.0
F F13 1 0.69284300 0.67236100 0.61409000 1.0
F F14 1 0.67236100 0.30715700 0.38591000 1.0
F F15 1 0.32763900 0.69284300 0.38591000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.986159
],
[
2.644347,
2.644347,
2.4930795000000003
],
[
2.644347,
2.644347,
7.4792385
],
[
1.27891198308,
1.27891198308,
2.4930795
],
[
4.009782016919999,
4.009782016919999,
2.4930795000000003
],
[
1.2789119830799998,
4.009782016919999,
7.4792385
],
[
4.009782016919999,
1.27891198308,
7.4792385
],
[
1.6244593829579996,
3.5559115865339996,
1.1377417606200002
],
[
3.6642346170419997,
1.732782413466,
1.1377417606200002
],
[
3.555911586533999,
3.6642346170419997,
8.83457623938
],
[
1.6244593829579999,
1.732782413466,
6.12390076062
],
[
1.732782413466,
1.6244593829579999,
8.834576239379999
],
[
3.6642346170419997,
3.5559115865339996,
6.123900760620001
],
[
3.5559115865339996,
1.6244593829579999,
3.84841723938
],
[
1.7327824134659997,
3.6642346170419997,
3.84841723938
]
] |
[
[
5.288694,
0,
3.238391089384906e-16
],
[
-3.238391089384906e-16,
5.288694,
3.238391089384906e-16
],
[
0,
0,
9.972318
]
] |
[
19,
19,
73,
73,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.595069
| 6.2645
| 0.006048
| 116
| 116
|
[
"F",
"K",
"Ta"
] |
mp-555251
|
mp-555251
|
SiO2
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05919617
_cell_length_b 7.05919617
_cell_length_c 7.05919617
_cell_angle_alpha 137.76727125
_cell_angle_beta 107.90760162
_cell_angle_gamma 87.25427287
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 215.91939473
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.74461800 0.59991300 0.14352900 1
Si Si1 1 0.25538200 0.39891100 0.85529400 1
Si Si2 1 0.04361600 0.89891100 0.14352900 1
Si Si3 1 0.95638400 0.09991300 0.85529400 1
O O4 1 0.87088100 0.37573400 0.09406800 1
O O5 1 0.00000000 0.93104400 0.93104400 1
O O6 1 0.78166600 0.87573400 0.50485300 1
O O7 1 0.12911900 0.22318700 0.50485300 1
O O8 1 0.17278500 0.21579200 0.88857700 1
O O9 1 0.82721500 0.71579200 0.04300600 1
O O10 1 0.50000000 0.43104400 0.93104400 1
O O11 1 0.21833400 0.72318700 0.09406800 1
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08633800
_cell_length_b 8.30779000
_cell_length_c 10.21953000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si8 O16'
_cell_volume 431.83878922
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.50058800 0.35588250 0.89949900 1.0
Si Si1 1 0.50058800 0.64411750 0.10050100 1.0
Si Si2 1 0.00058800 0.85588250 0.10050100 1.0
Si Si3 1 0.00058800 0.14411750 0.89949900 1.0
Si Si4 1 0.00058800 0.85588250 0.39949900 1.0
Si Si5 1 0.00058800 0.14411750 0.60050100 1.0
Si Si6 1 0.50058800 0.35588250 0.60050100 1.0
Si Si7 1 0.50058800 0.64411750 0.39949900 1.0
O O8 1 0.70053950 0.20539200 0.92372650 1.0
O O9 1 0.06895600 0.00000000 0.00000000 1.0
O O10 1 0.20053950 0.29460800 0.92372650 1.0
O O11 1 0.70053950 0.79460800 0.07627350 1.0
O O12 1 0.53420800 0.57721450 0.25000000 1.0
O O13 1 0.53420800 0.42278550 0.75000000 1.0
O O14 1 0.56895600 0.50000000 0.00000000 1.0
O O15 1 0.20053950 0.70539200 0.07627350 1.0
O O16 1 0.20053950 0.70539200 0.42372650 1.0
O O17 1 0.56895600 0.50000000 0.50000000 1.0
O O18 1 0.70053950 0.79460800 0.42372650 1.0
O O19 1 0.20053950 0.29460800 0.57627350 1.0
O O20 1 0.03420800 0.07721450 0.75000000 1.0
O O21 1 0.03420800 0.92278550 0.25000000 1.0
O O22 1 0.06895600 0.00000000 0.50000000 1.0
O O23 1 0.70053950 0.20539200 0.57627350 1.0
|
[
[
3.878370599084987,
3.504380748283743,
4.084202592611807
],
[
2.759969563921703,
2.942039599724767,
6.980150730659548
],
[
4.732557134815614,
1.5769120296011758,
8.931603709960367
],
[
1.9057830281910766,
4.869508318407334,
2.132749613310988
],
[
5.042005974107417,
4.63068754495389,
3.8941273236273686
],
[
2.215145586063375,
6.446426794435304,
9.35613444465055
],
[
2.5011743796462436,
4.0555695784883445,
3.414054702645485
],
[
3.4937886258927517,
1.8157392494814142,
7.903016869491643
],
[
2.61870194789705,
4.337059250894156,
7.8205965054673365
],
[
4.338678153386444,
2.109361097114354,
3.3669687850825794
],
[
3.6435607188245074,
3.2232133972176515,
5.6574557685345415
],
[
1.2898263732866542,
2.39085721594696,
6.550668799239713
]
] |
[
[
4.74479384706727,
0,
1.832420691233814
],
[
1.8879635815450042,
6.446426794435304,
2.1705818725146013
],
[
0,
0,
7.059196170951229
]
] |
[
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.256429
| 5.8136
| 0.01075
| 46
| 46
|
[
"O",
"Si"
] |
mp-540685
|
mp-540685
|
V2CdO6
|
# generated using pymatgen
data_V2CdO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11523513
_cell_length_b 5.11523513
_cell_length_c 7.08481268
_cell_angle_alpha 69.04528102
_cell_angle_beta 69.04528102
_cell_angle_gamma 41.37167229
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CdO6
_chemical_formula_sum 'V2 Cd1 O6'
_cell_volume 113.21841763
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18675200 0.18675200 0.36242900 1
V V1 1 0.81324800 0.81324800 0.63757100 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.03014900 0.03014900 0.30222000 1
O O4 1 0.96985100 0.96985100 0.69778000 1
O O5 1 0.33484200 0.33484200 0.12976400 1
O O6 1 0.66515800 0.66515800 0.87023600 1
O O7 1 0.30362900 0.30362900 0.56430600 1
O O8 1 0.69637100 0.69637100 0.43569400 1
|
# generated using pymatgen
data_V2CdO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57092599
_cell_length_b 3.61384800
_cell_length_c 7.08481268
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.47465732
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CdO6
_chemical_formula_sum 'V4 Cd2 O12'
_cell_volume 226.43683513
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31324800 0.50000000 0.36242900 1.0
V V1 1 0.18675200 0.00000000 0.63757100 1.0
V V2 1 0.81324800 0.00000000 0.36242900 1.0
V V3 1 0.68675200 0.50000000 0.63757100 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1.0
O O6 1 0.46985100 0.50000000 0.30222000 1.0
O O7 1 0.03014900 0.00000000 0.69778000 1.0
O O8 1 0.16515800 0.50000000 0.12976400 1.0
O O9 1 0.33484200 0.00000000 0.87023600 1.0
O O10 1 0.19637100 0.50000000 0.56430600 1.0
O O11 1 0.30362900 0.00000000 0.43569400 1.0
O O12 1 0.96985100 0.00000000 0.30222000 1.0
O O13 1 0.53014900 0.50000000 0.69778000 1.0
O O14 1 0.66515800 0.00000000 0.12976400 1.0
O O15 1 0.83484200 0.50000000 0.87023600 1.0
O O16 1 0.69637100 0.00000000 0.56430600 1.0
O O17 1 0.80362900 0.50000000 0.43569400 1.0
|
[
[
1.8069239989854344,
2.770365875919048,
1.421653803117236
],
[
-8.212219792042525e-16,
1.6516350241969104,
3.833797202295082
],
[
0,
0,
0
],
[
1.8069239989854344,
4.155363089840767,
0.4221172638162067
],
[
-1.2051119432571905e-15,
0.26663781027519096,
4.833333741596111
],
[
1.8069239989854342,
1.460657649322703,
0.315086201704415
],
[
-4.8643853684054516e-17,
2.961343250793255,
4.9403648037079035
],
[
1.806923998985434,
1.7367054775133421,
3.279535141399164
],
[
-8.483289584633214e-16,
2.6852954226026173,
1.9759158640131531
]
] |
[
[
3.613847997970869,
0,
2.2128436916600476e-16
],
[
-1.8069239989854344,
4.422000900115959,
-1.8293616745876813
],
[
0,
0,
7.08481268
]
] |
[
23,
23,
48,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.16588
| 2.3102
| 0.016924
| 12
| 12
|
[
"Cd",
"O",
"V"
] |
mp-1227068
|
mp-1227068
|
CaLaFeO4
|
# generated using pymatgen
data_CaLaFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73534308
_cell_length_b 6.73534308
_cell_length_c 6.73534308
_cell_angle_alpha 146.28370564
_cell_angle_beta 146.28370564
_cell_angle_gamma 48.42555670
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaFeO4
_chemical_formula_sum 'Ca1 La1 Fe1 O4'
_cell_volume 93.74610003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64126200 0.64126200 0.00000000 1
La La1 1 0.35732400 0.35732400 0.00000000 1
Fe Fe2 1 0.00749300 0.00749300 0.00000000 1
O O3 1 0.82616600 0.82616600 0.00000000 1
O O4 1 0.17194200 0.17194200 0.00000000 1
O O5 1 0.99790700 0.49790700 0.50000000 1
O O6 1 0.49790700 0.99790700 0.50000000 1
|
# generated using pymatgen
data_CaLaFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90654200
_cell_length_b 3.90654200
_cell_length_c 12.28565199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaFeO4
_chemical_formula_sum 'Ca2 La2 Fe2 O8'
_cell_volume 187.49219971
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14126200 1.0
Ca Ca1 1 0.00000000 0.00000000 0.64126200 1.0
La La2 1 0.00000000 0.00000000 0.35732400 1.0
La La3 1 0.50000000 0.50000000 0.85732400 1.0
Fe Fe4 1 0.00000000 0.00000000 0.00749300 1.0
Fe Fe5 1 0.50000000 0.50000000 0.50749300 1.0
O O6 1 0.50000000 0.50000000 0.32616600 1.0
O O7 1 0.00000000 0.00000000 0.17194200 1.0
O O8 1 0.50000000 0.00000000 0.49790700 1.0
O O9 1 0.00000000 0.50000000 0.49790700 1.0
O O10 1 0.00000000 0.00000000 0.82616600 1.0
O O11 1 0.50000000 0.50000000 0.67194200 1.0
O O12 1 0.00000000 0.50000000 0.99790700 1.0
O O13 1 0.50000000 0.00000000 0.99790700 1.0
|
[
[
2.177315651553835,
2.387332461951337,
0.44991224907534455
],
[
1.2132437878368318,
1.3302693511143646,
4.003767844042713
],
[
0.025441436069957184,
0.027895434529726332,
0.08395806734339714
],
[
2.8051313855828437,
3.0757052667404094,
2.5217369500046787
],
[
0.5838050714988096,
0.6401170164033372,
1.926587216756759
],
[
3.559904251814822,
1.85364101433237,
5.012526814887945
],
[
1.51892348788182,
3.7150739870886977,
5.012526814733871
]
] |
[
[
3.7386610034870644,
0,
-1.1329096524205178
],
[
-0.34330052437893865,
3.722865945512656,
-1.1329096527286675
],
[
0,
0,
6.73534308
]
] |
[
20,
57,
26,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.905732
| 0.7833
| 0.076649
| 107
| 107
|
[
"Ca",
"Fe",
"La",
"O"
] |
mp-1178793
|
mp-1178793
|
WO3
|
# generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88025707
_cell_length_b 7.67593300
_cell_length_c 7.78839198
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.91663761
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W4 O12'
_cell_volume 231.97384187
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02998300 0.25000000 0.02086900 1
W W1 1 0.97001700 0.75000000 0.97913100 1
W W2 1 0.96766100 0.75000000 0.47896600 1
W W3 1 0.03233900 0.25000000 0.52103400 1
O O4 1 0.49217900 0.75000000 0.99198900 1
O O5 1 0.50782100 0.25000000 0.00801100 1
O O6 1 0.50952800 0.25000000 0.50775500 1
O O7 1 0.49047200 0.75000000 0.49224500 1
O O8 1 0.00000000 0.50000000 0.50000000 1
O O9 1 0.00000000 0.00000000 0.50000000 1
O O10 1 0.00000000 0.00000000 0.00000000 1
O O11 1 0.00000000 0.50000000 0.00000000 1
O O12 1 0.99395400 0.75000000 0.24284900 1
O O13 1 0.00604600 0.25000000 0.75715100 1
O O14 1 0.00362100 0.25000000 0.25742100 1
O O15 1 0.99637900 0.75000000 0.74257900 1
|
# generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88025707
_cell_length_b 7.67593300
_cell_length_c 3.89419599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.08336239
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W2 O6'
_cell_volume 115.98692100
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03116100 0.25000000 0.95809700 1.0
W W1 1 0.96883900 0.75000000 0.04190300 1.0
O O2 1 0.49132550 0.75000000 0.01576600 1.0
O O3 1 0.50867450 0.25000000 0.98423400 1.0
O O4 1 0.00000000 0.50000000 0.00000000 1.0
O O5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.99516650 0.75000000 0.51457200 1.0
O O7 1 0.00483350 0.25000000 0.48542800 1.0
|
[
[
0.11634162458940954,
1.91898325,
0.16270522338476437
],
[
3.763911338403274,
5.7569497499999995,
7.631332327576923
],
[
3.7547694624224635,
5.7569497499999995,
3.735837951935038
],
[
0.1254835005702203,
1.91898325,
4.05819959902665
],
[
1.9097790230727758,
5.7569497499999995,
7.728777803318573
],
[
1.9704739399199076,
1.91898325,
0.06525974764311517
],
[
1.9770975317277362,
1.91898325,
3.9574715462858663
],
[
1.9031554312649475,
5.7569497499999995,
3.836566004675821
],
[
-2.350076694729885e-16,
3.8379665,
3.8941959900000005
],
[
0,
0,
3.89419599
],
[
0,
0,
0
],
[
-2.350076694729885e-16,
3.8379665,
2.350076694729885e-16
],
[
3.85679295357843,
5.7569497499999995,
1.8970146417906735
],
[
0.023460009414253653,
1.91898325,
5.897022909171015
],
[
0.014050395978996393,
1.91898325,
2.0049160944960325
],
[
3.8662025670136875,
5.7569497499999995,
5.789121456465655
]
] |
[
[
3.8802529629926843,
0,
0.005645570961687369
],
[
-4.70015338945977e-16,
7.675933,
4.70015338945977e-16
],
[
0,
0,
7.78839198
]
] |
[
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.183645
| 1.3702
| 0.001303
| 11
| 11
|
[
"O",
"W"
] |
mp-756028
|
mp-756028
|
V6O7F5
|
# generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72711600
_cell_length_b 5.60508277
_cell_length_c 7.75264176
_cell_angle_alpha 94.40350516
_cell_angle_beta 89.90831361
_cell_angle_gamma 91.43536522
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 204.74239542
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48521300 0.84610300 0.32742300 1
V V1 1 0.54163800 0.48545300 0.99349800 1
V V2 1 0.45451800 0.18849800 0.67814200 1
V V3 1 0.01067500 0.31828200 0.32791700 1
V V4 1 0.01385600 0.66147100 0.66188300 1
V V5 1 0.99096900 0.00359100 0.01461800 1
O O6 1 0.19888100 0.37381500 0.56049800 1
O O7 1 0.19754200 0.03531500 0.23933200 1
O O8 1 0.29177000 0.19610300 0.89623200 1
O O9 1 0.31077200 0.88126100 0.57303900 1
O O10 1 0.70141800 0.45535200 0.75061500 1
O O11 1 0.69497000 0.79545600 0.10281600 1
O O12 1 0.80114000 0.29922300 0.10882700 1
F F13 1 0.20091300 0.69544800 0.90179800 1
F F14 1 0.30497000 0.53191200 0.22361800 1
F F15 1 0.69537200 0.13727100 0.44437000 1
F F16 1 0.80075800 0.96396700 0.76981600 1
F F17 1 0.80462200 0.63147900 0.42555700 1
|
# generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72711600
_cell_length_b 5.60508277
_cell_length_c 7.75264176
_cell_angle_alpha 94.40350516
_cell_angle_beta 89.90831361
_cell_angle_gamma 91.43536522
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 204.74239536
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48521300 0.84610300 0.32742300 1.0
V V1 1 0.54163800 0.48545300 0.99349800 1.0
V V2 1 0.45451800 0.18849800 0.67814200 1.0
V V3 1 0.01067500 0.31828200 0.32791700 1.0
V V4 1 0.01385600 0.66147100 0.66188300 1.0
V V5 1 0.99096900 0.00359100 0.01461800 1.0
O O6 1 0.19888100 0.37381500 0.56049800 1.0
O O7 1 0.19754200 0.03531500 0.23933200 1.0
O O8 1 0.29177000 0.19610300 0.89623200 1.0
O O9 1 0.31077200 0.88126100 0.57303900 1.0
O O10 1 0.70141800 0.45535200 0.75061500 1.0
O O11 1 0.69497000 0.79545600 0.10281600 1.0
O O12 1 0.80114000 0.29922300 0.10882700 1.0
F F13 1 0.20091300 0.69544800 0.90179800 1.0
F F14 1 0.30497000 0.53191200 0.22361800 1.0
F F15 1 0.69537200 0.13727100 0.44437000 1.0
F F16 1 0.80075800 0.96396700 0.76981600 1.0
F F17 1 0.80462200 0.63147900 0.42555700 1.0
|
[
[
2.551667612453709,
4.72699992067708,
5.582270151902059
],
[
2.234552396558028,
2.712124046945171,
0.26279371283372444
],
[
2.604889293635298,
1.0530987729009211,
2.5804977480162012
],
[
4.72111666172151,
1.7781747479360577,
5.3548777774335665
],
[
4.754028207068823,
3.695499678561816,
2.9134292227209846
],
[
0.04319224473257585,
0.020062163489730434,
7.640927374433454
],
[
3.8392049726725803,
2.0884259662805857,
3.5742360187630835
],
[
3.798241212127207,
0.19729749474793382,
5.918454775695776
],
[
3.375279512209436,
1.095586312121027,
0.8942280839684472
],
[
3.3811814814678667,
4.923420289368792,
3.694547386827079
],
[
1.4750492227490897,
2.5439560761280235,
2.1316157330086014
],
[
1.553047090526014,
4.444045759088559,
7.300184698415794
],
[
0.9818388782281502,
1.671696114143027,
7.039222413886391
],
[
3.87453628142747,
3.885322048066291,
1.0666614754767936
],
[
3.3597990499273327,
2.971680731314257,
6.253181838718632
],
[
1.4591887992540895,
0.7669042730155351,
4.368980416172541
],
[
1.0765190147553594,
5.385481356921464,
2.2008925375317197
],
[
1.011800064771513,
3.5279406678728726,
4.726691007355021
]
] |
[
[
4.727109947557762,
0,
0.0075644666999724035
],
[
0.13971450743029135,
5.586790167009311,
0.4303583910794075
],
[
0,
0,
7.75264176
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.753163
| 0.5403
| 0.034069
| 1
| 1
|
[
"F",
"O",
"V"
] |
mp-1184149
|
mp-1184149
|
DyY3
|
# generated using pymatgen
data_DyY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25721514
_cell_length_b 7.25721514
_cell_length_c 5.76560400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001038
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyY3
_chemical_formula_sum 'Dy2 Y6'
_cell_volume 262.97556226
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.33333300 0.66666700 0.75000000 1
Dy Dy1 1 0.66666700 0.33333300 0.25000000 1
Y Y2 1 0.16720800 0.33441600 0.25000000 1
Y Y3 1 0.66558400 0.83279200 0.25000000 1
Y Y4 1 0.16720800 0.83279200 0.25000000 1
Y Y5 1 0.83279200 0.66558400 0.75000000 1
Y Y6 1 0.33441600 0.16720800 0.75000000 1
Y Y7 1 0.83279200 0.16720800 0.75000000 1
|
# generated using pymatgen
data_DyY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25721514
_cell_length_b 7.25721514
_cell_length_c 5.76560400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyY3
_chemical_formula_sum 'Dy2 Y6'
_cell_volume 262.97558985
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.33333333 0.66666667 0.75000000 1.0
Dy Dy1 1 0.66666667 0.33333333 0.25000000 1.0
Y Y2 1 0.16720800 0.33441600 0.25000000 1.0
Y Y3 1 0.66558400 0.83279200 0.25000000 1.0
Y Y4 1 0.16720800 0.83279200 0.25000000 1.0
Y Y5 1 0.83279200 0.66558400 0.75000000 1.0
Y Y6 1 0.33441600 0.16720800 0.75000000 1.0
Y Y7 1 0.83279200 0.16720800 0.75000000 1.0
|
[
[
1.4414010000000008,
4.1899546763944056,
7.590739182539679e-7
],
[
4.324203000000001,
2.094977338197203,
3.62860794953696
],
[
4.324203000000002,
5.234041102295774,
-1.8084099780802896
],
[
4.324203000000001,
2.1017818245916664,
3.807696961257224e-7
],
[
4.324203000000002,
5.234041102295774,
1.8084118745323503
],
[
1.4414010000000004,
1.0508909122958336,
5.437018686691168
],
[
1.4414010000000015,
4.183150189999941,
3.628608327841183
],
[
1.4414009999999997,
1.0508909122958336,
1.8201968340785273
]
] |
[
[
5.765604,
0,
3.530414241875588e-16
],
[
2.406229398594932e-15,
6.284932014591607,
-3.628606431389122
],
[
0,
0,
7.2572151400000005
]
] |
[
66,
66,
39,
39,
39,
39,
39,
39
] |
[
1,
1,
1
] | 0.009616
| 0
| 0.009616
| 194
| 194
|
[
"Dy",
"Y"
] |
mp-1183124
|
mp-1183124
|
AcEuZn2
|
# generated using pymatgen
data_AcEuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47668486
_cell_length_b 5.47668486
_cell_length_c 5.47668486
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcEuZn2
_chemical_formula_sum 'Ac1 Eu1 Zn2'
_cell_volume 116.15509262
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_AcEuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74520201
_cell_length_b 7.74520201
_cell_length_c 7.74520201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcEuZn2
_chemical_formula_sum 'Ac4 Eu4 Zn8'
_cell_volume 464.62037155
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Ac Ac1 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac3 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
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.1619654781877475,
2.2358472315043207,
5.476684859999999
],
[
0,
0,
0
],
[
4.742948217281621,
3.353770847256482,
8.215027289999998
],
[
1.580982739093872,
1.117923615752161,
2.7383424299999994
]
] |
[
[
4.742948217281622,
0,
2.7383424299999994
],
[
1.580982739093873,
4.471694463008642,
2.7383424299999994
],
[
0,
0,
5.47668486
]
] |
[
89,
63,
30,
30
] |
[
1,
1,
1
] | -0.260713
| 0
| 0
| 225
| 225
|
[
"Ac",
"Eu",
"Zn"
] |
mp-1094249
|
mp-1094249
|
MgSn3
|
# generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92701867
_cell_length_b 5.92701867
_cell_length_c 5.92701867
_cell_angle_alpha 134.26161181
_cell_angle_beta 134.26161181
_cell_angle_gamma 66.67967855
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn3
_chemical_formula_sum 'Mg1 Sn3'
_cell_volume 105.08629625
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.00000000 1
Sn Sn2 1 0.25000000 0.75000000 0.50000000 1
Sn Sn3 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60681800
_cell_length_b 4.60681800
_cell_length_c 9.90316400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn3
_chemical_formula_sum 'Mg2 Sn6'
_cell_volume 210.17259223
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn3 1 0.00000000 0.50000000 0.75000000 1.0
Sn Sn4 1 0.50000000 0.00000000 0.75000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.25000000 1.0
Sn Sn7 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.744780537886876,
2.0884935012782937,
-1.7903412531116174
],
[
0.494822445611269,
3.132740251917441,
1.1731680818125012
],
[
2.9947386301624825,
1.0442467506391468,
1.1731680819642638
]
] |
[
[
4.24469672243809,
0,
-1.790341252959855
],
[
-0.7551356466643381,
4.176987002556588,
-1.79034125326338
],
[
0,
0,
5.92701867
]
] |
[
12,
50,
50,
50
] |
[
1,
1,
1
] | -0.014623
| 0
| 0.055553
| 139
| 139
|
[
"Mg",
"Sn"
] |
mp-861592
|
mp-861592
|
PuAu3
|
# generated using pymatgen
data_PuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37366765
_cell_length_b 6.37366765
_cell_length_c 4.85632700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999637
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuAu3
_chemical_formula_sum 'Pu2 Au6'
_cell_volume 170.85094977
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.33333300 0.66666700 0.75000000 1
Pu Pu1 1 0.66666700 0.33333300 0.25000000 1
Au Au2 1 0.15915800 0.31831700 0.25000000 1
Au Au3 1 0.68168300 0.84084200 0.25000000 1
Au Au4 1 0.15915800 0.84084200 0.25000000 1
Au Au5 1 0.84084200 0.68168300 0.75000000 1
Au Au6 1 0.31831700 0.15915800 0.75000000 1
Au Au7 1 0.84084200 0.15915800 0.75000000 1
|
# generated using pymatgen
data_PuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37366765
_cell_length_b 6.37366765
_cell_length_c 4.85632700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuAu3
_chemical_formula_sum 'Pu2 Au6'
_cell_volume 170.85094349
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.33333333 0.66666667 0.75000000 1.0
Pu Pu1 1 0.66666667 0.33333333 0.25000000 1.0
Au Au2 1 0.15915850 0.31831700 0.25000000 1.0
Au Au3 1 0.68168300 0.84084150 0.25000000 1.0
Au Au4 1 0.15915850 0.84084150 0.25000000 1.0
Au Au5 1 0.84084150 0.68168300 0.75000000 1.0
Au Au6 1 0.31831700 0.15915850 0.75000000 1.0
Au Au7 1 0.84084150 0.15915850 0.75000000 1.0
|
[
[
1.2140817500000014,
3.679838868054901,
-2.3313784890574878e-7
],
[
3.642245250000001,
1.8399194340274505,
3.1868337084310765
],
[
3.642245250000002,
4.641244610239528,
-1.665197451622442
],
[
3.642245250000001,
1.7570329034439474,
0.0000030755162135571896
],
[
3.642245250000002,
4.641244610239529,
1.6652032371938068
],
[
1.2140817500000005,
0.8785136918428229,
4.8520309269156705
],
[
1.2140817500000014,
3.762725398638403,
3.186830399777013
],
[
1.2140817500000005,
0.8785136918428222,
1.52163023809942
]
] |
[
[
4.856327,
0,
2.973642658081434e-16
],
[
2.1132773860994654e-15,
5.519758302082351,
-3.1868341747067723
],
[
0,
0,
6.37366765
]
] |
[
94,
94,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.368586
| 0
| 0
| 194
| 194
|
[
"Au",
"Pu"
] |
mp-549058
|
mp-549058
|
Ba2Fe2Se2OF2
|
# generated using pymatgen
data_Ba2Fe2Se2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26583749
_cell_length_b 4.26571510
_cell_length_c 19.94658516
_cell_angle_alpha 89.99747917
_cell_angle_beta 89.99713969
_cell_angle_gamma 90.00067607
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Fe2Se2OF2
_chemical_formula_sum 'Ba4 Fe4 Se4 O2 F4'
_cell_volume 362.96496523
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99998700 0.99998700 0.32974400 1
Ba Ba1 1 0.49998700 0.49998700 0.82974400 1
Ba Ba2 1 0.50001300 0.50001300 0.17025600 1
Ba Ba3 1 0.00001300 0.00001300 0.67025600 1
Fe Fe4 1 0.50000000 0.00000000 0.50000000 1
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.00000000 0.50000000 0.50000000 1
Se Se8 1 0.49977600 0.49978000 0.40955600 1
Se Se9 1 0.99977600 0.99978000 0.90955600 1
Se Se10 1 0.00022400 0.00022100 0.09044400 1
Se Se11 1 0.50022400 0.50022100 0.59044400 1
O O12 1 0.50000000 0.50000000 0.00000000 1
O O13 1 0.00000000 0.00000000 0.50000000 1
F F14 1 0.99999500 0.50000200 0.25000600 1
F F15 1 0.49999500 0.00000200 0.75000600 1
F F16 1 0.50000500 0.99999800 0.24999400 1
F F17 1 0.00000500 0.49999800 0.74999400 1
|
# generated using pymatgen
data_Ba2Fe2Se2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26577630
_cell_length_b 4.26577630
_cell_length_c 19.94658516
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Fe2Se2OF2
_chemical_formula_sum 'Ba4 Fe4 Se4 O2 F4'
_cell_volume 362.96496629
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82974400 1.0
Ba Ba1 1 0.00000000 0.00000000 0.67025600 1.0
Ba Ba2 1 0.00000000 0.00000000 0.32974400 1.0
Ba Ba3 1 0.50000000 0.50000000 0.17025600 1.0
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.50000000 1.0
Se Se8 1 0.00000000 0.00000000 0.90955600 1.0
Se Se9 1 0.50000000 0.50000000 0.59044400 1.0
Se Se10 1 0.50000000 0.50000000 0.40955600 1.0
Se Se11 1 0.00000000 0.00000000 0.09044400 1.0
O O12 1 0.50000000 0.50000000 0.00000000 1.0
O O13 1 0.00000000 0.00000000 0.50000000 1.0
F F14 1 0.50000000 0.00000000 0.75000000 1.0
F F15 1 0.00000000 0.50000000 0.75000000 1.0
F F16 1 0.00000000 0.50000000 0.25000000 1.0
F F17 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0.00010579853651878578,
4.265659641278078,
13.369130710466063
],
[
2.1329993692268596,
2.132802093490918,
3.396038448538467
],
[
2.1328884587611836,
2.132913002083403,
16.55057199212001
],
[
4.2657820294515245,
0.00005545429624246618,
6.5774797301924135
],
[
2.132918742342181,
0,
9.973399059200823
],
[
2.132918742342181,
0,
0.00010647920082124075
],
[
0.00002517165184033153,
2.1328575477871605,
19.946491321128416
],
[
0.00002517165184033153,
2.1328575477871605,
9.973198741128417
],
[
2.133899450515064,
2.131919090466134,
11.777354257532064
],
[
0.001005879824723159,
4.264776638253295,
1.8038613594596578
],
[
4.264881948213663,
0.0009427230361219251,
18.142749081011143
],
[
2.131988377523322,
2.1338002708232824,
8.169256182938735
],
[
2.1329439139940214,
2.1328575477871605,
0.00001264032923758438
],
[
0,
0,
9.97329258
],
[
0.00004650093995050043,
2.1328660792173513,
14.959725352306895
],
[
2.132940071630291,
0.000008531430191148643,
4.986633090379299
],
[
2.132947756357752,
4.26570656414413,
14.959977350279178
],
[
4.265841327048093,
2.1328490163569693,
4.986885088351582
]
] |
[
[
4.265837484684362,
0,
0.0002129584016424815
],
[
0.00005034330368066306,
4.265715095574321,
-0.0001876777431673128
],
[
0,
0,
19.94658516
]
] |
[
56,
56,
56,
56,
26,
26,
26,
26,
34,
34,
34,
34,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.333676
| 1.8885
| 0.003916
| 139
| 139
|
[
"Ba",
"F",
"Fe",
"O",
"Se"
] |
mp-1277667
|
mp-1277667
|
Mg2FeWO6
|
# generated using pymatgen
data_Mg2FeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23148645
_cell_length_b 5.23304023
_cell_length_c 5.56756242
_cell_angle_alpha 89.40010753
_cell_angle_beta 62.61207771
_cell_angle_gamma 119.86795256
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2FeWO6
_chemical_formula_sum 'Mg2 Fe1 W1 O6'
_cell_volume 111.53568811
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57515600 0.29719500 0.12927200 1
Mg Mg1 1 0.56654000 0.79349300 0.63892600 1
Fe Fe2 1 0.99796500 0.51011300 0.49491500 1
W W3 1 0.97657600 0.99700900 0.02603400 1
O O4 1 0.81086400 0.09651500 0.81878000 1
O O5 1 0.44078800 0.36980700 0.82466600 1
O O6 1 0.08792900 0.73596600 0.82377400 1
O O7 1 0.08559900 0.90599800 0.30528000 1
O O8 1 0.79326800 0.19404200 0.30169600 1
O O9 1 0.50722400 0.61568700 0.29874200 1
|
# generated using pymatgen
data_Mg2FeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23226334
_cell_length_b 5.23226334
_cell_length_c 14.09574992
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2FeWO6
_chemical_formula_sum 'Mg6 Fe3 W3 O18'
_cell_volume 334.19350524
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666667 0.33333333 0.05693367 1.0
Mg Mg1 1 0.00000000 0.00000000 0.22681833 1.0
Mg Mg2 1 0.33333333 0.66666667 0.39026700 1.0
Mg Mg3 1 0.66666667 0.33333333 0.56015167 1.0
Mg Mg4 1 0.00000000 0.00000000 0.72360033 1.0
Mg Mg5 1 0.33333333 0.66666667 0.89348500 1.0
Fe Fe6 1 0.33333333 0.66666667 0.17881467 1.0
Fe Fe7 1 0.00000000 0.00000000 0.51214800 1.0
Fe Fe8 1 0.66666667 0.33333333 0.84548133 1.0
W W9 1 0.00000000 0.00000000 0.02252100 1.0
W W10 1 0.66666667 0.33333333 0.35585433 1.0
W W11 1 0.33333333 0.66666667 0.68918767 1.0
O O12 1 0.36214233 0.36102367 0.28676967 1.0
O O13 1 0.99888133 0.63785767 0.28676967 1.0
O O14 1 0.63897633 0.00111867 0.28676967 1.0
O O15 1 0.29454400 0.99934000 0.11560300 1.0
O O16 1 0.00066000 0.29520400 0.11560300 1.0
O O17 1 0.70479600 0.70545600 0.11560300 1.0
O O18 1 0.02880900 0.69435700 0.62010300 1.0
O O19 1 0.66554800 0.97119100 0.62010300 1.0
O O20 1 0.30564300 0.33445200 0.62010300 1.0
O O21 1 0.96121067 0.33267333 0.44893633 1.0
O O22 1 0.66732667 0.62853733 0.44893633 1.0
O O23 1 0.37146267 0.03878933 0.44893633 1.0
O O24 1 0.69547567 0.02769033 0.95343633 1.0
O O25 1 0.33221467 0.30452433 0.95343633 1.0
O O26 1 0.97230967 0.66778533 0.95343633 1.0
O O27 1 0.62787733 0.66600667 0.78226967 1.0
O O28 1 0.33399333 0.96187067 0.78226967 1.0
O O29 1 0.03812933 0.37212267 0.78226967 1.0
|
[
[
-0.10927483815893112,
3.031017095825686,
-0.34118462152669166
],
[
1.40149522773022,
0.8906115457455129,
2.502802895748718
],
[
-1.44229649446993,
2.1127565569720734,
2.723732188391348
],
[
0.09994321858090208,
0.012899413256329793,
0.08841102173038604
],
[
-1.7988649777039805,
3.8964982901687804,
4.0539421072447235
],
[
0.7300592566737865,
2.7178602267622973,
3.211079964547425
],
[
3.4542142842728865,
1.1387106919831809,
2.3770025836585678
],
[
3.9689164959066985,
0.4054064342766579,
-0.5060364275782968
],
[
-1.42811464762098,
3.475889438062447,
1.1380424605547124
],
[
1.1501071868565393,
1.6574430647876113,
0.45631843969737745
]
] |
[
[
4.64510155124996,
0,
-2.4065498239406593
],
[
-2.9634370296144295,
4.312742646716637,
-0.05478944697702262
],
[
0,
0,
5.56756242
]
] |
[
12,
12,
26,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.442092
| 2.3885
| 0.005299
| 146
| 146
|
[
"Fe",
"Mg",
"O",
"W"
] |
mp-20973
|
mp-20973
|
Ce2S3
|
# generated using pymatgen
data_Ce2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03947200
_cell_length_b 7.45547400
_cell_length_c 15.45685900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2S3
_chemical_formula_sum 'Ce8 S12'
_cell_volume 465.50152423
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25934700 0.04281300 1
Ce Ce1 1 0.75000000 0.74065300 0.95718700 1
Ce Ce2 1 0.25000000 0.75934700 0.45718700 1
Ce Ce3 1 0.75000000 0.24065300 0.54281300 1
Ce Ce4 1 0.25000000 0.13721800 0.79330000 1
Ce Ce5 1 0.75000000 0.86278200 0.20670000 1
Ce Ce6 1 0.25000000 0.63721800 0.70670000 1
Ce Ce7 1 0.75000000 0.36278200 0.29330000 1
S S8 1 0.25000000 0.14742300 0.22018600 1
S S9 1 0.75000000 0.85257700 0.77981400 1
S S10 1 0.25000000 0.64742300 0.27981400 1
S S11 1 0.75000000 0.35257700 0.72018600 1
S S12 1 0.25000000 0.37043200 0.43153500 1
S S13 1 0.75000000 0.62956800 0.56846500 1
S S14 1 0.25000000 0.87043200 0.06846500 1
S S15 1 0.75000000 0.12956800 0.93153500 1
S S16 1 0.75000000 0.48889700 0.10750600 1
S S17 1 0.25000000 0.51110300 0.89249400 1
S S18 1 0.75000000 0.98889700 0.39249400 1
S S19 1 0.25000000 0.01110300 0.60750600 1
|
# generated using pymatgen
data_Ce2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03947200
_cell_length_b 7.45547400
_cell_length_c 15.45685900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2S3
_chemical_formula_sum 'Ce8 S12'
_cell_volume 465.50152423
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75934700 0.54281300 1.0
Ce Ce1 1 0.75000000 0.24065300 0.45718700 1.0
Ce Ce2 1 0.25000000 0.25934700 0.95718700 1.0
Ce Ce3 1 0.75000000 0.74065300 0.04281300 1.0
Ce Ce4 1 0.25000000 0.63721800 0.29330000 1.0
Ce Ce5 1 0.75000000 0.36278200 0.70670000 1.0
Ce Ce6 1 0.25000000 0.13721800 0.20670000 1.0
Ce Ce7 1 0.75000000 0.86278200 0.79330000 1.0
S S8 1 0.25000000 0.64742300 0.72018600 1.0
S S9 1 0.75000000 0.35257700 0.27981400 1.0
S S10 1 0.25000000 0.14742300 0.77981400 1.0
S S11 1 0.75000000 0.85257700 0.22018600 1.0
S S12 1 0.25000000 0.87043200 0.93153500 1.0
S S13 1 0.75000000 0.12956800 0.06846500 1.0
S S14 1 0.25000000 0.37043200 0.56846500 1.0
S S15 1 0.75000000 0.62956800 0.43153500 1.0
S S16 1 0.75000000 0.98889700 0.60750600 1.0
S S17 1 0.25000000 0.01110300 0.39249400 1.0
S S18 1 0.75000000 0.48889700 0.89249400 1.0
S S19 1 0.25000000 0.51110300 0.10750600 1.0
|
[
[
1.0098679999999998,
1.9335548154779998,
0.6617545043670001
],
[
3.0296039999999995,
5.521919184522,
14.795104495633
],
[
1.0098679999999995,
5.661291815478,
7.066674995633001
],
[
3.029604,
1.794182184522,
8.390184004367
],
[
1.009868,
1.023025231332,
12.2619262447
],
[
3.0296039999999995,
6.432448768668,
3.1949327553000004
],
[
1.0098679999999998,
4.750762231332,
10.9233622553
],
[
3.029604,
2.704711768668,
4.533496744700001
],
[
1.009868,
1.099108343502,
3.4033839557739998
],
[
3.0296039999999995,
6.356365656498,
12.053475044226001
],
[
1.0098679999999998,
4.826845343502,
4.3250455442260005
],
[
3.029604,
2.6286286564979995,
11.131813455774
],
[
1.0098679999999998,
2.761746144768,
6.670175648565
],
[
3.0296039999999995,
4.693727855232,
8.786683351435
],
[
1.0098679999999995,
6.489483144767999,
1.0582538514350004
],
[
3.029604,
0.9659908552319999,
14.398605148565
],
[
3.0296039999999995,
3.644958872178,
1.6617050836540004
],
[
1.0098679999999998,
3.8105151278219997,
13.795153916346
],
[
3.0296039999999995,
7.372695872178,
6.066724416346001
],
[
1.009868,
0.082778127822,
9.390134583654
]
] |
[
[
4.039472,
0,
2.4734632275226784e-16
],
[
-4.565161185113157e-16,
7.455474,
4.565161185113157e-16
],
[
0,
0,
15.456859
]
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.328465
| 0
| 0
| 62
| 62
|
[
"Ce",
"S"
] |
mp-1275790
|
mp-1275790
|
Ca3Fe2(WO6)2
|
# generated using pymatgen
data_Ca3Fe2(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50950684
_cell_length_b 7.74901008
_cell_length_c 5.53535900
_cell_angle_alpha 90.00001775
_cell_angle_beta 89.99997924
_cell_angle_gamma 90.06184677
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Fe2(WO6)2
_chemical_formula_sum 'Ca3 Fe2 W2 O12'
_cell_volume 236.32218415
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49202500 0.75039300 0.00000600 1
Ca Ca1 1 0.99716700 0.25117700 0.49999300 1
Ca Ca2 1 0.97356800 0.75178500 0.50000200 1
Fe Fe3 1 0.97838300 0.49878400 0.99999300 1
Fe Fe4 1 0.48169100 0.00257200 0.50000100 1
W W5 1 0.97857300 0.00790200 0.00000100 1
W W6 1 0.47726600 0.49408400 0.50000000 1
O O7 1 0.39668300 0.74532900 0.50000100 1
O O8 1 0.57051600 0.25669700 0.50000100 1
O O9 1 0.06739400 0.75489500 0.00000100 1
O O10 1 0.90173500 0.24441300 0.00000100 1
O O11 1 0.72232000 0.55238300 0.74428900 1
O O12 1 0.72231900 0.55238400 0.25571100 1
O O13 1 0.22232100 0.46198200 0.73582600 1
O O14 1 0.22232300 0.46198200 0.26417400 1
O O15 1 0.20763100 0.03583300 0.25900500 1
O O16 1 0.20762900 0.03583300 0.74099700 1
O O17 1 0.73158100 0.94677200 0.24570700 1
O O18 1 0.73158000 0.94677100 0.75429400 1
|
# generated using pymatgen
data_Ca3Fe2(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50950684
_cell_length_b 5.53535900
_cell_length_c 7.74901008
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.06184677
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Fe2(WO6)2
_chemical_formula_sum 'Ca3 Fe2 W2 O12'
_cell_volume 236.32218425
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49202500 0.00000000 0.75039300 1.0
Ca Ca1 1 0.99716700 0.50000000 0.25117700 1.0
Ca Ca2 1 0.97356800 0.50000000 0.75178500 1.0
Fe Fe3 1 0.97838300 0.00000000 0.49878400 1.0
Fe Fe4 1 0.48169100 0.50000000 0.00257200 1.0
W W5 1 0.97857300 0.00000000 0.00790200 1.0
W W6 1 0.47726600 0.50000000 0.49408400 1.0
O O7 1 0.39668300 0.50000000 0.74532900 1.0
O O8 1 0.57051600 0.50000000 0.25669700 1.0
O O9 1 0.06739400 0.00000000 0.75489500 1.0
O O10 1 0.90173500 0.00000000 0.24441300 1.0
O O11 1 0.72232000 0.74429600 0.55238300 1.0
O O12 1 0.72232000 0.25570400 0.55238300 1.0
O O13 1 0.22232100 0.73583300 0.46198200 1.0
O O14 1 0.22232100 0.26416700 0.46198200 1.0
O O15 1 0.20763100 0.25901200 0.03583300 1.0
O O16 1 0.20763100 0.74098800 0.03583300 1.0
O O17 1 0.73158100 0.24571400 0.94677200 1.0
O O18 1 0.73158100 0.75428600 0.94677200 1.0
|
[
[
2.710813523684824,
0.000033212153999996234,
1.9371332929988854
],
[
5.493896208338892,
2.767640752486686,
5.808568108872332
],
[
5.363877432186701,
2.7676905707176855,
1.9292113245671894
],
[
5.390406694037665,
5.535320252486372,
3.889748116622357
],
[
2.6538793150491733,
2.767685035358686,
7.73194515985691
],
[
5.391451495964738,
0.000005535358999999371,
7.693597097848541
],
[
2.629499761483322,
2.767679499999686,
3.9231874013881614
],
[
2.1855274304490466,
2.767685035358686,
1.9758081267037564
],
[
3.143260975005958,
2.767685035358686,
5.763256226613859
],
[
0.3713074876589415,
0.000005535358999999371,
1.8997219161711223
],
[
4.968112256023737,
0.000005535358999999371,
5.860414009662531
],
[
3.979626153591226,
4.119906814750532,
3.4728856483049264
],
[
3.979619665085404,
1.4154521852488395,
3.472877055518652
],
[
1.2248798310128473,
4.073061071533537,
4.170430337713296
],
[
1.2248899049338744,
1.4622979284658342,
4.170429540803717
],
[
1.1439442672407378,
1.4336856577948371,
7.472575053367983
],
[
1.1439342140387827,
4.101684412922535,
7.4725758680089225
],
[
4.03064866766296,
1.3600764538128456,
0.4168155331998915
],
[
4.030644177255129,
4.175288081545527,
0.41682414840398535
]
] |
[
[
5.509503630248059,
0,
0.005947124536427937
],
[
0.000002003778703989581,
5.535358999999372,
0.000001714831757340074
],
[
0,
0,
7.749010080000001
]
] |
[
20,
20,
20,
26,
26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.513056
| 2.0105
| 0.038281
| 6
| 6
|
[
"Ca",
"Fe",
"O",
"W"
] |
mp-13799
|
mp-13799
|
K2NaYF6
|
# generated using pymatgen
data_K2NaYF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30496853
_cell_length_b 6.30496853
_cell_length_c 6.30496853
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaYF6
_chemical_formula_sum 'K2 Na1 Y1 F6'
_cell_volume 177.22858539
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.75559800 0.24440200 0.24440200 1
F F5 1 0.24440200 0.24440200 0.75559800 1
F F6 1 0.24440200 0.75559800 0.75559800 1
F F7 1 0.24440200 0.75559800 0.24440200 1
F F8 1 0.75559800 0.24440200 0.75559800 1
F F9 1 0.75559800 0.75559800 0.24440200 1
|
# generated using pymatgen
data_K2NaYF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91657201
_cell_length_b 8.91657201
_cell_length_c 8.91657201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaYF6
_chemical_formula_sum 'K8 Na4 Y4 F24'
_cell_volume 708.91434287
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Y Y12 1 0.00000000 0.00000000 0.00000000 1.0
Y Y13 1 0.00000000 0.50000000 0.50000000 1.0
Y Y14 1 0.50000000 0.00000000 0.50000000 1.0
Y Y15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.24440200 0.00000000 1.0
F F17 1 0.74440200 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.75559800 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.74440200 1.0
F F20 1 0.00000000 0.50000000 0.25559800 1.0
F F21 1 0.75559800 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.74440200 0.50000000 1.0
F F23 1 0.74440200 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.25559800 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.24440200 1.0
F F26 1 0.00000000 0.00000000 0.75559800 1.0
F F27 1 0.75559800 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.24440200 0.50000000 1.0
F F29 1 0.24440200 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.75559800 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.24440200 1.0
F F32 1 0.50000000 0.50000000 0.75559800 1.0
F F33 1 0.25559800 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.74440200 0.00000000 1.0
F F35 1 0.24440200 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.25559800 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.74440200 1.0
F F38 1 0.50000000 0.00000000 0.25559800 1.0
F F39 1 0.25559800 0.50000000 0.00000000 1.0
|
[
[
1.8200876390138097,
1.2869963119004793,
3.1524842649999996
],
[
5.460262917041428,
3.860988935701433,
9.457452794999998
],
[
3.640175278027619,
2.5739926238009563,
6.30496853
],
[
0,
0,
0
],
[
2.709753757314314,
3.889807357117509,
4.69343118366906
],
[
1.7793322366010123,
1.2581778904844025,
6.304968529999999
],
[
4.570596798740921,
1.2581778904844032,
7.916505876330938
],
[
2.709753757314314,
3.889807357117509,
7.916505876330938
],
[
4.570596798740921,
1.2581778904844032,
4.69343118366906
],
[
5.501018319454223,
3.889807357117509,
6.304968529999998
]
] |
[
[
5.460262917041429,
0,
3.152484264999999
],
[
1.8200876390138079,
5.14798524760191,
3.152484265
],
[
0,
0,
6.304968529999998
]
] |
[
19,
19,
11,
39,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.559536
| 6.2393
| 0.032049
| 225
| 225
|
[
"K",
"Na",
"Y",
"F"
] |
mp-560806
|
mp-560806
|
Zn2In2S5
|
# generated using pymatgen
data_Zn2In2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92144613
_cell_length_b 3.92144613
_cell_length_c 31.04520500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000211
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2In2S5
_chemical_formula_sum 'Zn4 In4 S10'
_cell_volume 413.44491994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33333300 0.66666700 0.30913800 1
Zn Zn1 1 0.66666700 0.33333300 0.80913800 1
Zn Zn2 1 0.66666700 0.33333300 0.06528900 1
Zn Zn3 1 0.33333300 0.66666700 0.56528900 1
In In4 1 0.33333300 0.66666700 0.91787200 1
In In5 1 0.00000000 0.00000000 0.18849100 1
In In6 1 0.00000000 0.00000000 0.68849100 1
In In7 1 0.66666700 0.33333300 0.41787200 1
S S8 1 0.66666700 0.33333300 0.33703200 1
S S9 1 0.33333300 0.66666700 0.04519200 1
S S10 1 0.33333300 0.66666700 0.45150100 1
S S11 1 0.33333300 0.66666700 0.23670600 1
S S12 1 0.66666700 0.33333300 0.14677800 1
S S13 1 0.66666700 0.33333300 0.95150100 1
S S14 1 0.33333300 0.66666700 0.83703200 1
S S15 1 0.33333300 0.66666700 0.64677800 1
S S16 1 0.66666700 0.33333300 0.73670600 1
S S17 1 0.66666700 0.33333300 0.54519200 1
|
# generated using pymatgen
data_Zn2In2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92144613
_cell_length_b 3.92144613
_cell_length_c 31.04520500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2In2S5
_chemical_formula_sum 'Zn4 In4 S10'
_cell_volume 413.44492977
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33333333 0.66666667 0.30913800 1.0
Zn Zn1 1 0.66666667 0.33333333 0.80913800 1.0
Zn Zn2 1 0.66666667 0.33333333 0.06528900 1.0
Zn Zn3 1 0.33333333 0.66666667 0.56528900 1.0
In In4 1 0.33333333 0.66666667 0.91787200 1.0
In In5 1 0.00000000 0.00000000 0.18849100 1.0
In In6 1 0.00000000 0.00000000 0.68849100 1.0
In In7 1 0.66666667 0.33333333 0.41787200 1.0
S S8 1 0.66666667 0.33333333 0.33703200 1.0
S S9 1 0.33333333 0.66666667 0.04519200 1.0
S S10 1 0.33333333 0.66666667 0.45150100 1.0
S S11 1 0.33333333 0.66666667 0.23670600 1.0
S S12 1 0.66666667 0.33333333 0.14677800 1.0
S S13 1 0.66666667 0.33333333 0.95150100 1.0
S S14 1 0.33333333 0.66666667 0.83703200 1.0
S S15 1 0.33333333 0.66666667 0.64677800 1.0
S S16 1 0.66666667 0.33333333 0.73670600 1.0
S S17 1 0.66666667 0.33333333 0.54519200 1.0
|
[
[
1.9607230024673676,
1.1320240014184688,
21.447952416710002
],
[
4.4263566895010016e-16,
2.2640480028369376,
5.925349916709999
],
[
4.4263566895010016e-16,
2.2640480028369376,
29.018294610755
],
[
1.9607230024673676,
1.1320240014184688,
13.495692110755
],
[
1.9607230024673676,
1.1320240014184688,
2.54968059624
],
[
0,
0,
25.193463264345002
],
[
0,
0,
9.670860764345
],
[
4.4263566895010016e-16,
2.2640480028369376,
18.07228309624
],
[
4.4263566895010016e-16,
2.2640480028369376,
20.58197746844
],
[
1.9607230024673676,
1.1320240014184688,
29.64221009564
],
[
1.9607230024673676,
1.1320240014184688,
17.028263897295002
],
[
1.9607230024673676,
1.1320240014184688,
23.69661870527
],
[
4.4263566895010016e-16,
2.2640480028369376,
26.48845190051
],
[
4.4263566895010016e-16,
2.2640480028369376,
1.5056613972949993
],
[
1.9607230024673676,
1.1320240014184688,
5.059374968440004
],
[
1.9607230024673676,
1.1320240014184688,
10.965849400510002
],
[
4.4263566895010016e-16,
2.2640480028369376,
8.174016205270002
],
[
4.4263566895010016e-16,
2.2640480028369376,
14.11960759564
]
] |
[
[
3.921446004934735,
0,
1.1108552437992006e-15
],
[
-1.9607230024673679,
3.3960720042554065,
2.401193225566638e-16
],
[
0,
0,
31.045205
]
] |
[
30,
30,
30,
30,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.871982
| 0.2677
| 0.070712
| 186
| 186
|
[
"In",
"S",
"Zn"
] |
mp-9925
|
mp-9925
|
Ca2Sb
|
# generated using pymatgen
data_Ca2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.03272979
_cell_length_b 9.03272979
_cell_length_c 9.03272979
_cell_angle_alpha 149.23850923
_cell_angle_beta 149.23850923
_cell_angle_gamma 44.06035054
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Sb
_chemical_formula_sum 'Ca4 Sb2'
_cell_volume 192.23950273
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82562800 0.82562800 0.00000000 1
Ca Ca1 1 0.17437200 0.17437200 0.00000000 1
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1
Ca Ca3 1 0.00000000 0.50000000 0.50000000 1
Sb Sb4 1 0.63586500 0.63586500 0.00000000 1
Sb Sb5 1 0.36413500 0.36413500 0.00000000 1
|
# generated using pymatgen
data_Ca2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79154000
_cell_length_b 4.79154000
_cell_length_c 16.74643600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Sb
_chemical_formula_sum 'Ca8 Sb4'
_cell_volume 384.47900536
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67437200 1.0
Ca Ca1 1 0.00000000 0.00000000 0.82562800 1.0
Ca Ca2 1 0.50000000 0.00000000 0.00000000 1.0
Ca Ca3 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca4 1 0.00000000 0.00000000 0.17437200 1.0
Ca Ca5 1 0.50000000 0.50000000 0.32562800 1.0
Ca Ca6 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca7 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb8 1 0.50000000 0.50000000 0.86413500 1.0
Sb Sb9 1 0.00000000 0.00000000 0.63586500 1.0
Sb Sb10 1 0.00000000 0.00000000 0.36413500 1.0
Sb Sb11 1 0.50000000 0.50000000 0.13586500 1.0
|
[
[
3.5257060716012596,
3.8034063198247363,
3.784087306576197
],
[
0.7446264166395214,
0.8032764959527521,
2.706901934968514
],
[
1.9603679695182048,
4.6066828157774875,
7.126424378792919
],
[
-0.17479827460218553,
2.3033414078887438,
8.397294653020564
],
[
2.7153549676352235,
2.929228368654352,
0.8382598119931763
],
[
1.5549775206055567,
1.6774544471231356,
5.652729429551533
]
] |
[
[
4.619929037445152,
0,
-1.2708702744964213
],
[
-0.34959654920437105,
4.6066828157774875,
-1.27087027395887
],
[
0,
0,
9.03272979
]
] |
[
20,
20,
20,
20,
51,
51
] |
[
1,
1,
1
] | -0.944999
| 0
| 0
| 139
| 139
|
[
"Ca",
"Sb"
] |
mp-1013900
|
mp-1013900
|
TiSCl
|
# generated using pymatgen
data_TiSCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43905200
_cell_length_b 4.83423900
_cell_length_c 7.57864200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSCl
_chemical_formula_sum 'Ti2 S2 Cl2'
_cell_volume 125.99643368
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.00000000 0.39622300 1
Ti Ti1 1 0.00000000 0.50000000 0.60377700 1
S S2 1 0.00000000 0.00000000 0.62543800 1
S S3 1 0.50000000 0.50000000 0.37456200 1
Cl Cl4 1 0.00000000 0.00000000 0.16459000 1
Cl Cl5 1 0.50000000 0.50000000 0.83541000 1
|
# generated using pymatgen
data_TiSCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43905200
_cell_length_b 4.83423900
_cell_length_c 7.57864200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSCl
_chemical_formula_sum 'Ti2 S2 Cl2'
_cell_volume 125.99643368
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.00000000 0.39622300 1.0
Ti Ti1 1 0.00000000 0.50000000 0.60377700 1.0
S S2 1 0.00000000 0.00000000 0.62543800 1.0
S S3 1 0.50000000 0.50000000 0.37456200 1.0
Cl Cl4 1 0.00000000 0.00000000 0.16459000 1.0
Cl Cl5 1 0.50000000 0.50000000 0.83541000 1.0
|
[
[
1.719526,
0,
3.0028322691660003
],
[
-1.4800588294158256e-16,
2.4171195,
4.575809730834
],
[
0,
0,
4.739970695196001
],
[
1.7195259999999999,
2.4171195,
2.8386713048040004
],
[
0,
0,
1.24736868678
],
[
1.7195259999999999,
2.4171195,
6.3312733132200005
]
] |
[
[
3.439052,
0,
2.1058120119506517e-16
],
[
-2.960117658831651e-16,
4.834239,
2.960117658831651e-16
],
[
0,
0,
7.578642
]
] |
[
22,
22,
16,
16,
17,
17
] |
[
1,
1,
1
] | -1.866441
| 0
| 0.002422
| 59
| 59
|
[
"Cl",
"S",
"Ti"
] |
mp-1220486
|
mp-1220486
|
Nd(SmSb)3
|
# generated using pymatgen
data_Nd(SmSb)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16468434
_cell_length_b 8.16468434
_cell_length_c 8.15253598
_cell_angle_alpha 70.53407692
_cell_angle_beta 70.53407692
_cell_angle_gamma 109.53868672
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(SmSb)3
_chemical_formula_sum 'Nd2 Sm6 Sb6'
_cell_volume 418.06543769
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49996800 0.64196600 0.99991500 1
Nd Nd1 1 0.64196600 0.49996800 0.49991500 1
Sm Sm2 1 0.14275300 0.49956100 0.49979800 1
Sm Sm3 1 0.99955800 0.99923800 0.85808600 1
Sm Sm4 1 0.35802800 0.85743700 0.64235900 1
Sm Sm5 1 0.49956100 0.14275300 0.99979800 1
Sm Sm6 1 0.99923800 0.99955800 0.35808600 1
Sm Sm7 1 0.85743700 0.35802800 0.14235900 1
Sb Sb8 1 0.62597000 0.87856800 0.24916600 1
Sb Sb9 1 0.87856800 0.62597000 0.74916600 1
Sb Sb10 1 0.37323200 0.24672100 0.37615700 1
Sb Sb11 1 0.12568800 0.75131100 0.12452000 1
Sb Sb12 1 0.75131100 0.12568800 0.62452000 1
Sb Sb13 1 0.24672100 0.37323200 0.87615700 1
|
# generated using pymatgen
data_Nd(SmSb)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41991400
_cell_length_b 13.33842201
_cell_length_c 8.15253598
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.28755707
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(SmSb)3
_chemical_formula_sum 'Nd4 Sm12 Sb12'
_cell_volume 836.13087630
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57096700 0.07099900 0.00008500 1.0
Nd Nd1 1 0.07096700 0.42900100 0.50008500 1.0
Nd Nd2 1 0.07096700 0.57099900 0.00008500 1.0
Nd Nd3 1 0.57096700 0.92900100 0.50008500 1.0
Sm Sm4 1 0.32115700 0.17840400 0.50020200 1.0
Sm Sm5 1 0.49939800 0.49984000 0.14191400 1.0
Sm Sm6 1 0.60773250 0.24970450 0.35764100 1.0
Sm Sm7 1 0.82115700 0.32159600 0.00020200 1.0
Sm Sm8 1 0.99939800 0.00016000 0.64191400 1.0
Sm Sm9 1 0.10773250 0.25029550 0.85764100 1.0
Sm Sm10 1 0.82115700 0.67840400 0.50020200 1.0
Sm Sm11 1 0.99939800 0.99984000 0.14191400 1.0
Sm Sm12 1 0.10773250 0.74970450 0.35764100 1.0
Sm Sm13 1 0.32115700 0.82159600 0.00020200 1.0
Sm Sm14 1 0.49939800 0.50016000 0.64191400 1.0
Sm Sm15 1 0.60773250 0.75029550 0.85764100 1.0
Sb Sb16 1 0.75226900 0.12629900 0.75083400 1.0
Sb Sb17 1 0.25226900 0.37370100 0.25083400 1.0
Sb Sb18 1 0.80997650 0.43674450 0.62384300 1.0
Sb Sb19 1 0.43849950 0.31281150 0.87548000 1.0
Sb Sb20 1 0.93849950 0.18718850 0.37548000 1.0
Sb Sb21 1 0.30997650 0.06325550 0.12384300 1.0
Sb Sb22 1 0.25226900 0.62629900 0.75083400 1.0
Sb Sb23 1 0.75226900 0.87370100 0.25083400 1.0
Sb Sb24 1 0.30997650 0.93674450 0.62384300 1.0
Sb Sb25 1 0.93849950 0.81281150 0.87548000 1.0
Sb Sb26 1 0.43849950 0.68718850 0.37548000 1.0
Sb Sb27 1 0.80997650 0.56325550 0.12384300 1.0
|
[
[
1.9259159776389367,
3.329846669613913,
4.288689983925986
],
[
4.390527853630656,
0.9451051052576133,
-0.9704817522474635
],
[
-1.3671395929999126,
4.280194180252359,
3.1178793284643427
],
[
4.3940258805863275,
5.71298287222081,
-5.04349395957797
],
[
2.750626969665601,
0.0025779045519457597,
3.1132611676356956
],
[
1.9247971928691388,
3.326356173528074,
0.1991287092636049
],
[
6.310510450940867,
2.38022523545134,
4.476104536665498
],
[
2.756346961229815,
6.6598931767899945,
-0.9686089414340199
],
[
1.455217636463284,
5.829501493467955,
2.023807942117592
],
[
4.34579727481445,
4.181494408298382,
-2.0303427264278042
],
[
-0.00524978068045503,
4.991869029143422,
-2.0171867758604147
],
[
0.006489835869629508,
1.6666985584842016,
2.0353777145479013
],
[
4.333747815578235,
2.5035050275517796,
2.045449322240788
],
[
1.425219437957079,
0.8185213321293541,
6.127521905328337
]
] |
[
[
7.686860476399476,
0,
-2.7172593448066102
],
[
-3.8354340536196614,
6.661252072212726,
-2.7168013096232984
],
[
0,
0,
8.16468434
]
] |
[
60,
60,
62,
62,
62,
62,
62,
62,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -1.133432
| 0
| 0.003555
| 9
| 9
|
[
"Nd",
"Sb",
"Sm"
] |
mp-976588
|
mp-976588
|
HoTh3
|
# generated using pymatgen
data_HoTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03246600
_cell_length_b 5.03246600
_cell_length_c 5.03246600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTh3
_chemical_formula_sum 'Ho1 Th3'
_cell_volume 127.45079484
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Th Th1 1 0.50000000 0.00000000 0.50000000 1
Th Th2 1 0.00000000 0.50000000 0.50000000 1
Th Th3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_HoTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03246600
_cell_length_b 5.03246600
_cell_length_c 5.03246600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTh3
_chemical_formula_sum 'Ho1 Th3'
_cell_volume 127.45079484
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.00000000 0.50000000 1.0
Th Th2 1 0.00000000 0.50000000 0.50000000 1.0
Th Th3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.516233,
0,
2.516233
],
[
-1.5407483446794712e-16,
2.516233,
2.516233
],
[
2.516233,
2.516233,
3.0814966893589423e-16
]
] |
[
[
5.032466,
0,
3.0814966893589423e-16
],
[
-3.0814966893589423e-16,
5.032466,
3.0814966893589423e-16
],
[
0,
0,
5.032466
]
] |
[
67,
90,
90,
90
] |
[
1,
1,
1
] | 0.032176
| 0
| 0.032176
| 221
| 221
|
[
"Ho",
"Th"
] |
mp-19332
|
mp-19332
|
BaGd2NiO5
|
# generated using pymatgen
data_BaGd2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76244565
_cell_length_b 6.76244565
_cell_length_c 6.76244565
_cell_angle_alpha 147.05987757
_cell_angle_beta 128.52152994
_cell_angle_gamma 62.48066205
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGd2NiO5
_chemical_formula_sum 'Ba1 Gd2 Ni1 O5'
_cell_volume 130.22008567
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.00000000 0.50000000 1
Gd Gd1 1 0.79657000 0.79657000 0.00000000 1
Gd Gd2 1 0.20343000 0.20343000 0.00000000 1
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1
O O4 1 0.09367200 0.35228800 0.74138500 1
O O5 1 0.90632800 0.64771200 0.25861500 1
O O6 1 0.38909700 0.64771200 0.74138500 1
O O7 1 0.61090300 0.35228800 0.25861500 1
O O8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_BaGd2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83450000
_cell_length_b 5.87353600
_cell_length_c 11.56377400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGd2NiO5
_chemical_formula_sum 'Ba2 Gd4 Ni2 O10'
_cell_volume 260.44017169
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Ba Ba1 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd2 1 0.00000000 0.00000000 0.20343000 1.0
Gd Gd3 1 0.50000000 0.50000000 0.29657000 1.0
Gd Gd4 1 0.50000000 0.50000000 0.70343000 1.0
Gd Gd5 1 0.00000000 0.00000000 0.79657000 1.0
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.24138450 0.14771250 1.0
O O9 1 0.00000000 0.25861550 0.35228750 1.0
O O10 1 0.00000000 0.74138450 0.35228750 1.0
O O11 1 0.50000000 0.75861550 0.14771250 1.0
O O12 1 0.00000000 0.00000000 0.00000000 1.0
O O13 1 0.00000000 0.74138450 0.64771250 1.0
O O14 1 0.50000000 0.75861550 0.85228750 1.0
O O15 1 0.50000000 0.24138450 0.85228750 1.0
O O16 1 0.00000000 0.25861550 0.64771250 1.0
O O17 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-0.37705641142513463,
2.618371899692148,
-1.2753679275814767
],
[
0.5946360646750436,
1.0653107911087467,
2.0113164553697795
],
[
2.3284139509325046,
4.171433008275549,
1.1132577804375208
],
[
1.0844685963786393,
5.236743799384296,
3.668142015322174
],
[
1.6982726070777898,
4.746207534208371,
-1.0181596543327132
],
[
1.2247774085297585,
0.4905362651759251,
4.142733890140014
],
[
0.8347305562169295,
3.1991424972752647,
2.823419908348315
],
[
2.0883194593906187,
2.037601302109031,
0.3011543274589845
],
[
0,
0,
0
]
] |
[
[
3.6771628384578174,
0,
-1.0871355590297473
],
[
-0.7541128228502694,
5.236743799384296,
-2.5507358551629533
],
[
0,
0,
6.762445650000001
]
] |
[
56,
64,
64,
28,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.06935
| 0.9697
| 0.005728
| 71
| 71
|
[
"Ba",
"Gd",
"Ni",
"O"
] |
mp-12521
|
mp-12521
|
SrNi3Ge2
|
# generated using pymatgen
data_SrNi3Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05947434
_cell_length_b 4.05947434
_cell_length_c 14.21617700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000550
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNi3Ge2
_chemical_formula_sum 'Sr2 Ni6 Ge4'
_cell_volume 202.88644400
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.75000000 1
Sr Sr1 1 0.00000000 0.00000000 0.25000000 1
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
Ni Ni4 1 0.33333300 0.66666700 0.42835200 1
Ni Ni5 1 0.66666700 0.33333300 0.92835200 1
Ni Ni6 1 0.33333300 0.66666700 0.07164800 1
Ni Ni7 1 0.66666700 0.33333300 0.57164800 1
Ge Ge8 1 0.33333300 0.66666700 0.59653500 1
Ge Ge9 1 0.66666700 0.33333300 0.40346500 1
Ge Ge10 1 0.66666700 0.33333300 0.09653500 1
Ge Ge11 1 0.33333300 0.66666700 0.90346500 1
|
# generated using pymatgen
data_SrNi3Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05947434
_cell_length_b 4.05947434
_cell_length_c 14.21617700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNi3Ge2
_chemical_formula_sum 'Sr2 Ni6 Ge4'
_cell_volume 202.88645548
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.75000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.25000000 1.0
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.33333333 0.66666667 0.42835200 1.0
Ni Ni5 1 0.66666667 0.33333333 0.92835200 1.0
Ni Ni6 1 0.33333333 0.66666667 0.07164800 1.0
Ni Ni7 1 0.66666667 0.33333333 0.57164800 1.0
Ge Ge8 1 0.33333333 0.66666667 0.59653500 1.0
Ge Ge9 1 0.66666667 0.33333333 0.40346500 1.0
Ge Ge10 1 0.66666667 0.33333333 0.09653500 1.0
Ge Ge11 1 0.33333333 0.66666667 0.90346500 1.0
|
[
[
0,
0,
3.55404425
],
[
0,
0,
10.66213275
],
[
0,
0,
7.1080885
],
[
0,
0,
0
],
[
2.0297370012629328,
1.171869333957151,
8.126649149696
],
[
5.192045682745869e-16,
2.3437386679143026,
1.0185606496960011
],
[
2.0297370012629328,
1.171869333957151,
13.197616350304001
],
[
5.192045682745869e-16,
2.3437386679143026,
6.089527850304
],
[
2.0297370012629328,
1.171869333957151,
5.735729853305
],
[
5.192045682745869e-16,
2.3437386679143026,
8.480447146694999
],
[
5.192045682745869e-16,
2.3437386679143026,
12.843818353305
],
[
2.0297370012629328,
1.171869333957151,
1.3723586466949997
]
] |
[
[
4.059474002525865,
0,
1.149955393265051e-15
],
[
-2.029737001262932,
3.5156080018714544,
2.485711128350907e-16
],
[
0,
0,
14.216177
]
] |
[
38,
38,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.445883
| 0
| 0
| 194
| 194
|
[
"Sr",
"Ni",
"Ge"
] |
mp-1183548
|
mp-1183548
|
CaMgCd2
|
# generated using pymatgen
data_CaMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15938766
_cell_length_b 5.15938766
_cell_length_c 5.15938766
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMgCd2
_chemical_formula_sum 'Ca1 Mg1 Cd2'
_cell_volume 97.11347251
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CaMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29647600
_cell_length_b 7.29647600
_cell_length_c 7.29647600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMgCd2
_chemical_formula_sum 'Ca4 Mg4 Cd8'
_cell_volume 388.45389041
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd8 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd10 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd11 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd13 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.9787738543546327,
2.10631119203535,
5.159387659999998
],
[
0,
0,
0
],
[
1.489386927177316,
1.0531555960176735,
2.5796938299999983
],
[
4.4681607815319495,
3.1594667880530256,
7.7390814899999985
]
] |
[
[
4.46816078153195,
0,
2.5796938299999996
],
[
1.4893869271773157,
4.212622384070701,
2.579693829999999
],
[
0,
0,
5.159387659999999
]
] |
[
20,
12,
48,
48
] |
[
1,
1,
1
] | -0.260174
| 0
| 0
| 225
| 225
|
[
"Ca",
"Cd",
"Mg"
] |
mp-28760
|
mp-28760
|
KRbS
|
# generated using pymatgen
data_KRbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05139400
_cell_length_b 8.35496900
_cell_length_c 9.55670700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRbS
_chemical_formula_sum 'K4 Rb4 S4'
_cell_volume 403.33355848
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.64691300 0.42462100 1
K K1 1 0.25000000 0.35308700 0.57537900 1
K K2 1 0.75000000 0.14691300 0.07537900 1
K K3 1 0.25000000 0.85308700 0.92462100 1
Rb Rb4 1 0.25000000 0.97837400 0.32376100 1
Rb Rb5 1 0.75000000 0.02162600 0.67623900 1
Rb Rb6 1 0.25000000 0.47837400 0.17623900 1
Rb Rb7 1 0.75000000 0.52162600 0.82376100 1
S S8 1 0.25000000 0.73657800 0.60833100 1
S S9 1 0.75000000 0.26342200 0.39166900 1
S S10 1 0.25000000 0.23657800 0.89166900 1
S S11 1 0.75000000 0.76342200 0.10833100 1
|
# generated using pymatgen
data_KRbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05139400
_cell_length_b 8.35496900
_cell_length_c 9.55670700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRbS
_chemical_formula_sum 'K4 Rb4 S4'
_cell_volume 403.33355848
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.64691300 0.57537900 1.0
K K1 1 0.25000000 0.35308700 0.42462100 1.0
K K2 1 0.75000000 0.14691300 0.92462100 1.0
K K3 1 0.25000000 0.85308700 0.07537900 1.0
Rb Rb4 1 0.25000000 0.97837400 0.67623900 1.0
Rb Rb5 1 0.75000000 0.02162600 0.32376100 1.0
Rb Rb6 1 0.25000000 0.47837400 0.82376100 1.0
Rb Rb7 1 0.75000000 0.52162600 0.17623900 1.0
S S8 1 0.25000000 0.73657800 0.39166900 1.0
S S9 1 0.75000000 0.26342200 0.60833100 1.0
S S10 1 0.25000000 0.23657800 0.10833100 1.0
S S11 1 0.75000000 0.76342200 0.89166900 1.0
|
[
[
3.7885454999999997,
5.404938060697,
4.057978483047001
],
[
1.2628484999999998,
2.950030939303,
5.498728516952999
],
[
3.7885455,
1.227453560697,
0.7203750169530003
],
[
1.2628484999999996,
7.127515439303001,
8.836331983047
],
[
1.2628484999999996,
8.174284440406,
3.0940890150270004
],
[
3.7885455,
0.180684559594,
6.462617984973
],
[
1.2628484999999998,
3.9967999404060004,
1.6842644849730002
],
[
3.7885454999999997,
4.358169059594,
7.872442515027
],
[
1.2628484999999996,
6.154086356082,
5.813641126017
],
[
3.7885455,
2.2008826439180003,
3.743065873983
],
[
1.2628484999999998,
1.9766018560820002,
8.521419373983
],
[
3.7885454999999997,
6.378367143918001,
1.0352876260170005
]
] |
[
[
5.051394,
0,
3.0930867466660725e-16
],
[
-5.115943021412682e-16,
8.354969,
5.115943021412682e-16
],
[
0,
0,
9.556707
]
] |
[
19,
19,
19,
19,
37,
37,
37,
37,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.18379
| 2.2219
| 0.008082
| 62
| 62
|
[
"K",
"Rb",
"S"
] |
mp-11629
|
mp-11629
|
Tb2Al6Si4Au
|
# generated using pymatgen
data_Tb2Al6Si4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.01758135
_cell_length_b 17.01758135
_cell_length_c 17.01758189
_cell_angle_alpha 14.21587005
_cell_angle_beta 14.21587005
_cell_angle_gamma 14.21587075
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Al6Si4Au
_chemical_formula_sum 'Tb2 Al6 Si4 Au1'
_cell_volume 258.71269725
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.56554700 0.56554700 0.56554700 1
Tb Tb1 1 0.43445300 0.43445300 0.43445300 1
Al Al2 1 0.94789700 0.94789700 0.94789700 1
Al Al3 1 0.05210300 0.05210300 0.05210300 1
Al Al4 1 0.18542800 0.18542800 0.18542800 1
Al Al5 1 0.81457200 0.81457200 0.81457200 1
Al Al6 1 0.31694800 0.31694800 0.31694800 1
Al Al7 1 0.68305200 0.68305200 0.68305200 1
Si Si8 1 0.73403700 0.73403700 0.73403700 1
Si Si9 1 0.13525700 0.13525700 0.13525700 1
Si Si10 1 0.26596300 0.26596300 0.26596300 1
Si Si11 1 0.86474300 0.86474300 0.86474300 1
Au Au12 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tb2Al6Si4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21147386
_cell_length_b 4.21147386
_cell_length_c 50.52893421
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Al6Si4Au
_chemical_formula_sum 'Tb6 Al18 Si12 Au3'
_cell_volume 776.13807438
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.33333333 0.66666667 0.23221367 1.0
Tb Tb1 1 0.33333333 0.66666667 0.10111967 1.0
Tb Tb2 1 0.00000000 0.00000000 0.56554700 1.0
Tb Tb3 1 0.00000000 0.00000000 0.43445300 1.0
Tb Tb4 1 0.66666667 0.33333333 0.89888033 1.0
Tb Tb5 1 0.66666667 0.33333333 0.76778633 1.0
Al Al6 1 0.66666667 0.33333333 0.28123033 1.0
Al Al7 1 0.00000000 0.00000000 0.05210300 1.0
Al Al8 1 0.00000000 0.00000000 0.18542800 1.0
Al Al9 1 0.66666667 0.33333333 0.14790533 1.0
Al Al10 1 0.00000000 0.00000000 0.31694800 1.0
Al Al11 1 0.66666667 0.33333333 0.01638533 1.0
Al Al12 1 0.33333333 0.66666667 0.61456367 1.0
Al Al13 1 0.66666667 0.33333333 0.38543633 1.0
Al Al14 1 0.66666667 0.33333333 0.51876133 1.0
Al Al15 1 0.33333333 0.66666667 0.48123867 1.0
Al Al16 1 0.66666667 0.33333333 0.65028133 1.0
Al Al17 1 0.33333333 0.66666667 0.34971867 1.0
Al Al18 1 0.00000000 0.00000000 0.94789700 1.0
Al Al19 1 0.33333333 0.66666667 0.71876967 1.0
Al Al20 1 0.33333333 0.66666667 0.85209467 1.0
Al Al21 1 0.00000000 0.00000000 0.81457200 1.0
Al Al22 1 0.33333333 0.66666667 0.98361467 1.0
Al Al23 1 0.00000000 0.00000000 0.68305200 1.0
Si Si24 1 0.66666667 0.33333333 0.06737033 1.0
Si Si25 1 0.00000000 0.00000000 0.13525700 1.0
Si Si26 1 0.00000000 0.00000000 0.26596300 1.0
Si Si27 1 0.66666667 0.33333333 0.19807633 1.0
Si Si28 1 0.33333333 0.66666667 0.40070367 1.0
Si Si29 1 0.66666667 0.33333333 0.46859033 1.0
Si Si30 1 0.66666667 0.33333333 0.59929633 1.0
Si Si31 1 0.33333333 0.66666667 0.53140967 1.0
Si Si32 1 0.00000000 0.00000000 0.73403700 1.0
Si Si33 1 0.33333333 0.66666667 0.80192367 1.0
Si Si34 1 0.33333333 0.66666667 0.93262967 1.0
Si Si35 1 0.00000000 0.00000000 0.86474300 1.0
Au Au36 1 0.00000000 0.00000000 0.00000000 1.0
Au Au37 1 0.66666667 0.33333333 0.33333333 1.0
Au Au38 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
3.5268473572445815,
2.057335032968428,
5.751876514409546
],
[
2.7093228589259253,
1.5804440251265277,
12.30795277472976
],
[
5.911247039397375,
3.4482398558310337,
3.647944390545966
],
[
0.32492317677313187,
0.18953920226392143,
14.411884898593344
],
[
1.1563605708440647,
0.6745460951844314,
7.744235216630843
],
[
5.079809645326441,
2.963232962910524,
10.315594072508468
],
[
1.97654167767481,
1.1529867969050802,
1.1668544840472448
],
[
4.259628538495697,
2.4847922611898756,
16.892974805092063
],
[
4.577579676967151,
2.670264426466847,
14.343189550752223
],
[
0.8434856749285742,
0.49203508206074936,
10.253311925378197
],
[
1.6585905392033564,
0.9675146316281085,
3.716639738387076
],
[
5.392684541241933,
3.145743976034207,
7.806517363761106
],
[
0,
0,
0
]
] |
[
[
4.179107820486502,
0,
0.5211236995696538
],
[
2.057062395684005,
3.6377790580949556,
0.5211236995696538
],
[
0,
0,
17.01758189
]
] |
[
65,
65,
13,
13,
13,
13,
13,
13,
14,
14,
14,
14,
79
] |
[
1,
1,
1
] | -0.393336
| 0
| 0
| 166
| 166
|
[
"Al",
"Au",
"Si",
"Tb"
] |
mp-1522476
|
mp-1522476
|
KSrCeSbO6
|
# generated using pymatgen
data_KSrCeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98518425
_cell_length_b 5.98518425
_cell_length_c 5.98518425
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSrCeSbO6
_chemical_formula_sum 'K1 Sr1 Ce1 Sb1 O6'
_cell_volume 151.60641405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Ce Ce2 1 -0.00000000 0.00000000 -0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73740685 0.26259315 0.26259315 1
O O5 1 0.26259315 0.73740685 0.73740685 1
O O6 1 0.73740685 0.26259315 0.73740685 1
O O7 1 0.26259315 0.73740685 0.26259315 1
O O8 1 0.73740685 0.73740685 0.26259315 1
O O9 1 0.26259315 0.26259315 0.73740685 1
|
# generated using pymatgen
data_KSrCeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46432874
_cell_length_b 8.46432874
_cell_length_c 8.46432874
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSrCeSbO6
_chemical_formula_sum 'K4 Sr4 Ce4 Sb4 O24'
_cell_volume 606.42565612
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.75000000 0.75000000 1.0
K K2 1 0.25000000 0.25000000 0.75000000 1.0
K K3 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.25000000 0.25000000 1.0
Ce Ce8 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce10 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce11 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.26259315 1.0
O O17 1 0.00000000 0.00000000 0.73740685 1.0
O O18 1 0.00000000 0.76259315 0.50000000 1.0
O O19 1 0.00000000 0.23740685 0.50000000 1.0
O O20 1 0.73740685 0.00000000 0.00000000 1.0
O O21 1 0.76259315 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.76259315 1.0
O O23 1 0.00000000 0.50000000 0.23740685 1.0
O O24 1 0.00000000 0.26259315 0.00000000 1.0
O O25 1 0.00000000 0.73740685 0.00000000 1.0
O O26 1 0.73740685 0.50000000 0.50000000 1.0
O O27 1 0.76259315 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.76259315 1.0
O O29 1 0.50000000 0.00000000 0.23740685 1.0
O O30 1 0.50000000 0.76259315 0.00000000 1.0
O O31 1 0.50000000 0.23740685 0.00000000 1.0
O O32 1 0.23740685 0.00000000 0.50000000 1.0
O O33 1 0.26259315 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.26259315 1.0
O O35 1 0.50000000 0.50000000 0.73740685 1.0
O O36 1 0.50000000 0.26259315 0.50000000 1.0
O O37 1 0.50000000 0.73740685 0.50000000 1.0
O O38 1 0.23740685 0.50000000 0.00000000 1.0
O O39 1 0.26259315 0.50000000 0.50000000 1.0
|
[
[
5.183321606830512,
3.6651618572606077,
8.977776375000001
],
[
1.7277738689435043,
1.221720619086869,
2.992592125
],
[
0,
0,
0
],
[
3.4555477378870085,
2.443441238173739,
5.9851842500000005
],
[
2.6351770344106273,
3.603620613203592,
4.5642605105378875
],
[
4.2759184413633875,
1.283261863143885,
7.406107989462112
],
[
4.2759184413633875,
1.283261863143885,
4.5642605105378875
],
[
2.6351770344106273,
3.603620613203592,
7.406107989462112
],
[
5.096289144839769,
3.603620613203592,
5.985184250000001
],
[
1.8148063309342468,
1.2832618631438846,
5.985184249999999
]
] |
[
[
5.183321606830512,
0,
2.9925921250000003
],
[
1.7277738689435043,
4.886882476347476,
2.9925921250000003
],
[
0,
0,
5.98518425
]
] |
[
19,
38,
58,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.840445
| 1.9233
| 0.015441
| 216
| 216
|
[
"Ce",
"K",
"O",
"Sb",
"Sr"
] |
mp-40143
|
mp-40143
|
Cs2KZrOF5
|
# generated using pymatgen
data_Cs2KZrOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70809323
_cell_length_b 6.70809323
_cell_length_c 6.70809323
_cell_angle_alpha 120.29082599
_cell_angle_beta 120.29082599
_cell_angle_gamma 89.49700842
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KZrOF5
_chemical_formula_sum 'Cs2 K1 Zr1 O1 F5'
_cell_volume 212.49603914
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24810500 0.74810500 0.50000000 1
Cs Cs1 1 0.74810500 0.24810500 0.50000000 1
K K2 1 0.50267300 0.50267300 0.00000000 1
Zr Zr3 1 0.98208700 0.98208700 0.00000000 1
O O4 1 0.78324200 0.78324200 0.00000000 1
F F5 1 0.78264000 0.22534900 0.00000000 1
F F6 1 0.78264000 0.78264000 0.55729200 1
F F7 1 0.22534900 0.22534900 0.44270800 1
F F8 1 0.21980900 0.21980900 0.00000000 1
F F9 1 0.22534900 0.78264000 0.00000000 1
|
# generated using pymatgen
data_Cs2KZrOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67858400
_cell_length_b 6.67858400
_cell_length_c 9.52822600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KZrOF5
_chemical_formula_sum 'Cs4 K2 Zr2 O2 F10'
_cell_volume 424.99207796
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24810500 1.0
Cs Cs1 1 0.50000000 0.00000000 0.24810500 1.0
Cs Cs2 1 0.50000000 0.00000000 0.74810500 1.0
Cs Cs3 1 0.00000000 0.50000000 0.74810500 1.0
K K4 1 0.50000000 0.50000000 0.00267300 1.0
K K5 1 0.00000000 0.00000000 0.50267300 1.0
Zr Zr6 1 0.50000000 0.50000000 0.48208700 1.0
Zr Zr7 1 0.00000000 0.00000000 0.98208700 1.0
O O8 1 0.50000000 0.50000000 0.28324200 1.0
O O9 1 0.00000000 0.00000000 0.78324200 1.0
F F10 1 0.77864550 0.77864550 0.00399450 1.0
F F11 1 0.77864550 0.22135450 0.00399450 1.0
F F12 1 0.22135450 0.77864550 0.00399450 1.0
F F13 1 0.00000000 0.00000000 0.21980900 1.0
F F14 1 0.22135450 0.22135450 0.00399450 1.0
F F15 1 0.27864550 0.27864550 0.50399450 1.0
F F16 1 0.27864550 0.72135450 0.50399450 1.0
F F17 1 0.72135450 0.27864550 0.50399450 1.0
F F18 1 0.50000000 0.50000000 0.71980900 1.0
F F19 1 0.72135450 0.72135450 0.50399450 1.0
|
[
[
0.009539916793193059,
4.091332571512523,
0.01662089441682302
],
[
3.8597929012126944,
1.3568684444765302,
0.016620893682577912
],
[
1.9524087648442325,
2.749082572259127,
-3.3065141477250983
],
[
3.814478332115667,
5.370963342256794,
-0.06232829698368176
],
[
3.0421537377064736,
4.283494303575851,
-1.4079088087974325
],
[
3.0398155375715223,
4.280202008766899,
-5.150342516128774
],
[
4.103254785552744,
1.2324120441986135,
-3.2975749650715698
],
[
-0.18817170278010026,
4.2802074776951535,
-3.2975681972713127
],
[
0.853749889474163,
1.202119650599309,
1.487443519933961
],
[
0.8752675452011209,
1.2324175131268678,
-1.44480064621411
]
] |
[
[
5.792279674578145,
0,
-3.324602291023038
],
[
-1.908226294260856,
5.468928254071987,
-3.3246022895545493
],
[
0,
0,
6.70809323
]
] |
[
55,
55,
19,
40,
8,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.384289
| 4.8767
| 0
| 107
| 107
|
[
"Cs",
"K",
"Zr",
"O",
"F"
] |
mp-761602
|
mp-761602
|
Li3Fe(CoO3)2
|
# generated using pymatgen
data_Li3Fe(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45494526
_cell_length_b 6.45494526
_cell_length_c 5.75610018
_cell_angle_alpha 76.31832468
_cell_angle_beta 76.31832468
_cell_angle_gamma 25.43970510
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe(CoO3)2
_chemical_formula_sum 'Li3 Fe1 Co2 O6'
_cell_volume 99.94942442
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66963000 0.66963000 0.66307600 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Li Li2 1 0.33037000 0.33037000 0.33692400 1
Fe Fe3 1 0.00000000 0.00000000 0.50000000 1
Co Co4 1 0.66751800 0.66751800 0.16469300 1
Co Co5 1 0.33248200 0.33248200 0.83530700 1
O O6 1 0.16126400 0.16126400 0.39672000 1
O O7 1 0.49163700 0.49163700 0.73700800 1
O O8 1 0.82533500 0.82533500 0.06659500 1
O O9 1 0.50836300 0.50836300 0.26299200 1
O O10 1 0.83873600 0.83873600 0.60328000 1
O O11 1 0.17466500 0.17466500 0.93340500 1
|
# generated using pymatgen
data_Li3Fe(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.59305999
_cell_length_b 2.84255400
_cell_length_c 5.75610018
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.03285396
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe(CoO3)2
_chemical_formula_sum 'Li6 Fe2 Co4 O12'
_cell_volume 199.89884860
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83037000 0.50000000 0.66307600 1.0
Li Li1 1 0.00000000 0.00000000 0.00000000 1.0
Li Li2 1 0.66963000 0.00000000 0.33692400 1.0
Li Li3 1 0.33037000 0.00000000 0.66307600 1.0
Li Li4 1 0.50000000 0.50000000 0.00000000 1.0
Li Li5 1 0.16963000 0.50000000 0.33692400 1.0
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe7 1 0.50000000 0.50000000 0.50000000 1.0
Co Co8 1 0.83248200 0.50000000 0.16469300 1.0
Co Co9 1 0.66751800 0.00000000 0.83530700 1.0
Co Co10 1 0.33248200 0.00000000 0.16469300 1.0
Co Co11 1 0.16751800 0.50000000 0.83530700 1.0
O O12 1 0.83873600 0.00000000 0.39672000 1.0
O O13 1 0.50836300 0.00000000 0.73700800 1.0
O O14 1 0.67466500 0.50000000 0.06659500 1.0
O O15 1 0.99163700 0.50000000 0.26299200 1.0
O O16 1 0.66126400 0.50000000 0.60328000 1.0
O O17 1 0.82533500 0.00000000 0.93340500 1.0
O O18 1 0.33873600 0.50000000 0.39672000 1.0
O O19 1 0.00836300 0.50000000 0.73700800 1.0
O O20 1 0.17466500 0.00000000 0.06659500 1.0
O O21 1 0.49163700 0.00000000 0.26299200 1.0
O O22 1 0.16126400 0.00000000 0.60328000 1.0
O O23 1 0.32533500 0.50000000 0.93340500 1.0
|
[
[
0.7122727505308539,
3.7028285671005596,
3.1555050430260256
],
[
0,
0,
0
],
[
1.7532026883642031,
1.8814914310603745,
1.312079268815506
],
[
-0.1536587410760645,
2.7921599990804675,
-0.6807377258349125
],
[
0.87129069788753,
0.9196984134571188,
3.8599850816652457
],
[
1.5941847410075272,
4.664621584703816,
0.6075992301762875
],
[
2.2037222519080397,
2.215411429670406,
3.3079674362133695
],
[
1.1830898848363345,
4.115688513204595,
-1.2136299139169706
],
[
0.46384406783078536,
0.371887790277527,
2.054918279727659
],
[
1.2823855540587226,
1.4686314849563404,
5.681214225758503
],
[
0.2617531869870166,
3.3689085684905287,
1.159616875628162
],
[
2.0016313710642715,
5.212432207883408,
2.412666032113873
]
] |
[
[
2.772792921047186,
0,
-0.625885496488643
],
[
-0.307317482152129,
5.584319998160935,
-1.361475451669825
],
[
0,
0,
6.454945260000001
]
] |
[
3,
3,
3,
26,
27,
27,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.783012
| 0.5348
| 0.033252
| 12
| 12
|
[
"Co",
"Fe",
"Li",
"O"
] |
mvc-9593
|
mvc-9593
|
Zn(CuO2)2
|
# generated using pymatgen
data_Zn(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94503253
_cell_length_b 5.94503253
_cell_length_c 5.94503165
_cell_angle_alpha 59.89761390
_cell_angle_beta 59.89761390
_cell_angle_gamma 59.89761576
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(CuO2)2
_chemical_formula_sum 'Zn2 Cu4 O8'
_cell_volume 148.23053651
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00764200 0.00764200 0.00764200 1
Zn Zn1 1 0.62481300 0.62481300 0.62481300 1
Cu Cu2 1 0.24649000 0.24649000 0.24649000 1
Cu Cu3 1 0.62505600 0.62505600 0.12559000 1
Cu Cu4 1 0.12559000 0.62505600 0.62505600 1
Cu Cu5 1 0.62505600 0.12559000 0.62505600 1
O O6 1 0.37512900 0.83868200 0.37512900 1
O O7 1 0.83868200 0.37512900 0.37512900 1
O O8 1 0.37512900 0.37512900 0.83868200 1
O O9 1 0.37554300 0.37554300 0.37554300 1
O O10 1 0.87275200 0.87275200 0.87275200 1
O O11 1 0.87117500 0.87117500 0.41576700 1
O O12 1 0.41576700 0.87117500 0.87117500 1
O O13 1 0.87117500 0.41576700 0.87117500 1
|
# generated using pymatgen
data_Zn(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93582970
_cell_length_b 5.93582970
_cell_length_c 14.57355330
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(CuO2)2
_chemical_formula_sum 'Zn6 Cu12 O24'
_cell_volume 444.69162424
_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
Zn Zn0 1 0.00000000 0.00000000 0.00764200 1.0
Zn Zn1 1 0.33333333 0.66666667 0.29147967 1.0
Zn Zn2 1 0.66666667 0.33333333 0.34097533 1.0
Zn Zn3 1 0.00000000 0.00000000 0.62481300 1.0
Zn Zn4 1 0.33333333 0.66666667 0.67430867 1.0
Zn Zn5 1 0.66666667 0.33333333 0.95814633 1.0
Cu Cu6 1 0.00000000 0.00000000 0.24649000 1.0
Cu Cu7 1 0.49982200 0.99964400 0.12523400 1.0
Cu Cu8 1 0.00035600 0.50017800 0.12523400 1.0
Cu Cu9 1 0.49982200 0.50017800 0.12523400 1.0
Cu Cu10 1 0.66666667 0.33333333 0.57982333 1.0
Cu Cu11 1 0.16648867 0.33297733 0.45856733 1.0
Cu Cu12 1 0.66702267 0.83351133 0.45856733 1.0
Cu Cu13 1 0.16648867 0.83351133 0.45856733 1.0
Cu Cu14 1 0.33333333 0.66666667 0.91315667 1.0
Cu Cu15 1 0.83315533 0.66631067 0.79190067 1.0
Cu Cu16 1 0.33368933 0.16684467 0.79190067 1.0
Cu Cu17 1 0.83315533 0.16684467 0.79190067 1.0
O O18 1 0.17881567 0.82118433 0.19631333 1.0
O O19 1 0.64236867 0.82118433 0.19631333 1.0
O O20 1 0.17881567 0.35763133 0.19631333 1.0
O O21 1 0.33333333 0.66666667 0.04220967 1.0
O O22 1 0.66666667 0.33333333 0.20608533 1.0
O O23 1 0.81846933 0.63693867 0.05270567 1.0
O O24 1 0.36306133 0.18153067 0.05270567 1.0
O O25 1 0.81846933 0.18153067 0.05270567 1.0
O O26 1 0.84548233 0.15451767 0.52964667 1.0
O O27 1 0.30903533 0.15451767 0.52964667 1.0
O O28 1 0.84548233 0.69096467 0.52964667 1.0
O O29 1 0.00000000 0.00000000 0.37554300 1.0
O O30 1 0.33333333 0.66666667 0.53941867 1.0
O O31 1 0.48513600 0.97027200 0.38603900 1.0
O O32 1 0.02972800 0.51486400 0.38603900 1.0
O O33 1 0.48513600 0.51486400 0.38603900 1.0
O O34 1 0.51214900 0.48785100 0.86298000 1.0
O O35 1 0.97570200 0.48785100 0.86298000 1.0
O O36 1 0.51214900 0.02429800 0.86298000 1.0
O O37 1 0.66666667 0.33333333 0.70887633 1.0
O O38 1 0.00000000 0.00000000 0.87275200 1.0
O O39 1 0.15180267 0.30360533 0.71937233 1.0
O O40 1 0.69639467 0.84819733 0.71937233 1.0
O O41 1 0.15180267 0.84819733 0.71937233 1.0
|
[
[
0.05243306708525844,
0.0370471383001567,
5.854027234360939
],
[
4.286948697296726,
3.028988958745853,
4.449505599307978
],
[
1.6912099850622024,
1.1949423082446513,
3.0097164954760447
],
[
4.288615961795773,
3.0301669821176063,
7.41595302276146
],
[
3.4305625380466562,
0.6088393220513847,
5.935875530775312
],
[
1.7197478617545612,
3.0301669821176063,
5.935875530775312
],
[
4.957983443670532,
1.8185626725202144,
6.040674891373052
],
[
3.370181119509869,
4.065790113040045,
6.040674891373052
],
[
2.5738241327696825,
1.8185626725202149,
4.667019103706514
],
[
2.576664657471763,
1.8205696753017209,
7.417926259651955
],
[
5.98810051881621,
4.230955776725773,
7.4419667430094885
],
[
5.9772804524993495,
4.223310744391391,
10.168161350729584
],
[
5.194916100165582,
2.015568902072919,
8.818641802911657
],
[
3.635012743178657,
4.223310744391391,
8.818641802911658
]
] |
[
[
5.14322916883474,
0,
2.9633198095288735
],
[
1.7179416091367914,
4.847832805568792,
2.9633198095288735
],
[
0,
0,
5.94503165
]
] |
[
30,
30,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.060117
| 0
| 0.069544
| 160
| 160
|
[
"Cu",
"O",
"Zn"
] |
mp-1215873
|
mp-1215873
|
Zr2Ti(PbO3)3
|
# generated using pymatgen
data_Zr2Ti(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85282290
_cell_length_b 5.85282290
_cell_length_c 7.29113000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998759
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ti(PbO3)3
_chemical_formula_sum 'Zr2 Ti1 Pb3 O9'
_cell_volume 216.29988777
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.67965600 1
Zr Zr1 1 0.00000000 0.00000000 0.02409200 1
Ti Ti2 1 0.33333300 0.66666700 0.35505400 1
Pb Pb3 1 0.33333300 0.66666700 0.90658400 1
Pb Pb4 1 0.66666700 0.33333300 0.22444100 1
Pb Pb5 1 0.00000000 0.00000000 0.55773100 1
O O6 1 0.49960700 0.99921400 0.47697900 1
O O7 1 0.84069300 0.68138700 0.81839800 1
O O8 1 0.17718800 0.35437700 0.16058000 1
O O9 1 0.49960700 0.50039300 0.47697900 1
O O10 1 0.84069300 0.15930700 0.81839800 1
O O11 1 0.17718800 0.82281200 0.16058000 1
O O12 1 0.00078600 0.50039300 0.47697900 1
O O13 1 0.31861300 0.15930700 0.81839800 1
O O14 1 0.64562300 0.82281200 0.16058000 1
|
# generated using pymatgen
data_Zr2Ti(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85282290
_cell_length_b 5.85282290
_cell_length_c 7.29113000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ti(PbO3)3
_chemical_formula_sum 'Zr2 Ti1 Pb3 O9'
_cell_volume 216.29986058
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67965600 1.0
Zr Zr1 1 0.00000000 0.00000000 0.02409200 1.0
Ti Ti2 1 0.33333333 0.66666667 0.35505400 1.0
Pb Pb3 1 0.33333333 0.66666667 0.90658400 1.0
Pb Pb4 1 0.66666667 0.33333333 0.22444100 1.0
Pb Pb5 1 0.00000000 0.00000000 0.55773100 1.0
O O6 1 0.49960700 0.99921400 0.47697900 1.0
O O7 1 0.84069350 0.68138700 0.81839800 1.0
O O8 1 0.17718850 0.35437700 0.16058000 1.0
O O9 1 0.49960700 0.50039300 0.47697900 1.0
O O10 1 0.84069350 0.15930650 0.81839800 1.0
O O11 1 0.17718850 0.82281150 0.16058000 1.0
O O12 1 0.00078600 0.50039300 0.47697900 1.0
O O13 1 0.31861300 0.15930650 0.81839800 1.0
O O14 1 0.64562300 0.82281150 0.16058000 1.0
|
[
[
-2.617753421834231e-16,
3.3791286655518054,
2.3356697487200004
],
[
0,
0,
7.1154720960399995
],
[
2.926411998927709,
1.689564332775903,
4.702385128980001
],
[
2.926411998927709,
1.689564332775903,
0.6811082000800016
],
[
-2.617753421834231e-16,
3.3791286655518054,
5.654701491670001
],
[
0,
0,
3.22464077397
],
[
1.4666562392105893,
2.532354502815512,
3.8134141037300004
],
[
-1.5278211764001783,
4.261219791536114,
1.324083790260001
],
[
4.29724580364541,
0.8981166436806882,
6.120320344600001
],
[
2.926411998927709,
0.003983992696685433,
3.8134141037300004
],
[
9.606744541289425e-17,
1.6149565509691837,
1.3240837902599998
],
[
2.9264119989277084,
3.272469848352328,
6.120320344600002
],
[
4.386167758644827,
2.532354502815511,
3.8134141037300013
],
[
1.5278211764001777,
4.261219791536114,
1.3240837902600018
],
[
1.5555781942100075,
0.8981166436806884,
6.1203203446000005
]
] |
[
[
5.852823997855418,
0,
1.6579701010468713e-15
],
[
-2.9264119989277098,
5.068692998327708,
3.5838204152306647e-16
],
[
0,
0,
7.29113
]
] |
[
40,
40,
22,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.792315
| 2.9249
| 0.035082
| 156
| 156
|
[
"O",
"Pb",
"Ti",
"Zr"
] |
mp-1223478
|
mp-1223478
|
KCr5Se8
|
# generated using pymatgen
data_KCr5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63902862
_cell_length_b 9.63902862
_cell_length_c 9.05542253
_cell_angle_alpha 75.56018778
_cell_angle_beta 75.56018778
_cell_angle_gamma 22.11605266
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCr5Se8
_chemical_formula_sum 'K1 Cr5 Se8'
_cell_volume 306.35876561
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44921700 0.55078300 0.50000000 1
Cr Cr1 1 0.34149900 0.34252100 0.98001500 1
Cr Cr2 1 0.65747900 0.65850100 0.01998500 1
Cr Cr3 1 0.70420300 0.70458500 0.66438100 1
Cr Cr4 1 0.29541500 0.29579700 0.33561900 1
Cr Cr5 1 0.99985300 0.00014700 0.00000000 1
Se Se6 1 0.16971500 0.17090900 0.50902700 1
Se Se7 1 0.82909100 0.83028500 0.49097300 1
Se Se8 1 0.91212400 0.91541200 0.82750300 1
Se Se9 1 0.08458800 0.08787600 0.17249700 1
Se Se10 1 0.23863500 0.23880800 0.84314800 1
Se Se11 1 0.76119200 0.76136500 0.15685200 1
Se Se12 1 0.57431800 0.57432900 0.84276900 1
Se Se13 1 0.42567100 0.42568200 0.15723100 1
|
# generated using pymatgen
data_KCr5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.92013000
_cell_length_b 3.69759000
_cell_length_c 9.05542253
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.71909236
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCr5Se8
_chemical_formula_sum 'K2 Cr10 Se16'
_cell_volume 612.71753120
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.55078300 0.50000000 1.0
K K1 1 0.50000000 0.05078300 0.50000000 1.0
Cr Cr2 1 0.65799000 0.00051100 0.98001500 1.0
Cr Cr3 1 0.84201000 0.50051100 0.01998500 1.0
Cr Cr4 1 0.79560600 0.50019100 0.66438100 1.0
Cr Cr5 1 0.70439400 0.00019100 0.33561900 1.0
Cr Cr6 1 0.00000000 0.00014700 0.00000000 1.0
Cr Cr7 1 0.15799000 0.50051100 0.98001500 1.0
Cr Cr8 1 0.34201000 0.00051100 0.01998500 1.0
Cr Cr9 1 0.29560600 0.00019100 0.66438100 1.0
Cr Cr10 1 0.20439400 0.50019100 0.33561900 1.0
Cr Cr11 1 0.50000000 0.50014700 0.00000000 1.0
Se Se12 1 0.82968800 0.00059700 0.50902700 1.0
Se Se13 1 0.67031200 0.50059700 0.49097300 1.0
Se Se14 1 0.58623200 0.50164400 0.82750300 1.0
Se Se15 1 0.91376800 0.00164400 0.17249700 1.0
Se Se16 1 0.76127850 0.00008650 0.84314800 1.0
Se Se17 1 0.73872150 0.50008650 0.15685200 1.0
Se Se18 1 0.92567650 0.50000550 0.84276900 1.0
Se Se19 1 0.57432350 0.00000550 0.15723100 1.0
Se Se20 1 0.32968800 0.50059700 0.50902700 1.0
Se Se21 1 0.17031200 0.00059700 0.49097300 1.0
Se Se22 1 0.08623200 0.00164400 0.82750300 1.0
Se Se23 1 0.41376800 0.50164400 0.17249700 1.0
Se Se24 1 0.26127850 0.50008650 0.84314800 1.0
Se Se25 1 0.23872150 0.00008650 0.15685200 1.0
Se Se26 1 0.42567650 0.00000550 0.84276900 1.0
Se Se27 1 0.07432350 0.50000550 0.15723100 1.0
|
[
[
1.4095302489001453,
4.379126001397458,
-1.4476317325442452
],
[
1.953469034351448,
8.58321833651906,
0.3664921024963416
],
[
1.230459452545036,
0.17503366627585665,
6.305966342176146
],
[
0.7788507218318313,
5.818816223868889,
3.988968987661931
],
[
2.407400285682707,
2.939435778926027,
2.6830355632471035
],
[
3.1871038080539797,
8.758252002794915,
-2.9671907332072354
],
[
2.7840859936568902,
4.4581867422266885,
4.618318598923974
],
[
0.39921831582349265,
4.300065260568228,
2.054261829697445
],
[
-0.05821342302805002,
7.247479807068802,
-0.2661780634033663
],
[
3.2339187353612395,
1.5107721957261147,
6.940243575682095
],
[
2.3902367012922867,
7.3845026596525285,
2.5931969781870445
],
[
0.7967727543615845,
1.3737493431423884,
4.07865934803986
],
[
1.1728188914955127,
7.381183282143469,
6.00128136161665
],
[
2.0147784521898036,
1.3770687206514474,
0.6704600727513789
]
] |
[
[
3.6289384657084853,
0,
-0.7092090054008089
],
[
-0.4413012037000462,
8.758252002794917,
-2.2580859815302206
],
[
0,
0,
9.63902862
]
] |
[
19,
24,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.911053
| 0.1558
| 0.000829
| 5
| 5
|
[
"Cr",
"K",
"Se"
] |
mp-989534
|
mp-989534
|
LaMoN3
|
# generated using pymatgen
data_LaMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89039000
_cell_length_b 5.83559000
_cell_length_c 7.98778953
_cell_angle_alpha 71.09462573
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMoN3
_chemical_formula_sum 'La2 Mo2 N6'
_cell_volume 171.56191974
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25825000 0.68948000 1
La La1 1 0.25000000 0.74175000 0.31052000 1
Mo Mo2 1 0.75000000 0.35521000 0.16917000 1
Mo Mo3 1 0.25000000 0.64479000 0.83083000 1
N N4 1 0.75000000 0.45851000 0.36689000 1
N N5 1 0.75000000 0.03127000 0.23702000 1
N N6 1 0.25000000 0.54149000 0.63311000 1
N N7 1 0.75000000 0.52014000 0.89026000 1
N N8 1 0.25000000 0.47986000 0.10974000 1
N N9 1 0.25000000 0.96873000 0.76298000 1
|
# generated using pymatgen
data_LaMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83559000
_cell_length_b 3.89039000
_cell_length_c 7.98778953
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.90537427
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMoN3
_chemical_formula_sum 'La2 Mo2 N6'
_cell_volume 171.56191968
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25825000 0.75000000 0.31052000 1.0
La La1 1 0.74175000 0.25000000 0.68948000 1.0
Mo Mo2 1 0.35521000 0.75000000 0.83083000 1.0
Mo Mo3 1 0.64479000 0.25000000 0.16917000 1.0
N N4 1 0.45851000 0.75000000 0.63311000 1.0
N N5 1 0.03127000 0.75000000 0.76298000 1.0
N N6 1 0.54149000 0.25000000 0.36689000 1.0
N N7 1 0.52014000 0.75000000 0.10974000 1.0
N N8 1 0.47986000 0.25000000 0.89026000 1.0
N N9 1 0.96873000 0.25000000 0.23702000 1.0
|
[
[
0.9725974999999998,
4.095045190236339,
4.10494463046999
],
[
2.9177925,
1.4257437416630052,
1.9920778018900913
],
[
0.9725974999999998,
3.559749495399379,
0.13214663790285697
],
[
2.9177925,
1.9610394364999668,
5.964875794457225
],
[
0.9725974999999998,
2.989451998734177,
1.9068086249606602
],
[
0.9725974999999997,
5.348153861998853,
0.06162306390388137
],
[
2.9177925,
2.5313369331651683,
4.190213807399422
],
[
0.9725974999999999,
2.649205776861219,
6.20390600750431
],
[
2.9177925,
2.871583155038126,
-0.10688357514422725
],
[
2.9177925,
0.17263506990049265,
6.0353993684562
]
] |
[
[
3.89039,
0,
2.382176830467436e-16
],
[
-3.3805082471093345e-16,
5.520788931899346,
-1.890767097639919
],
[
0,
0,
7.98778953
]
] |
[
57,
57,
42,
42,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.091796
| 1.2238
| 0.022803
| 11
| 11
|
[
"La",
"Mo",
"N"
] |
mp-1222667
|
mp-1222667
|
Li5Mn2Co(NiO5)2
|
# generated using pymatgen
data_Li5Mn2Co(NiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06593900
_cell_length_b 5.88852768
_cell_length_c 6.60805630
_cell_angle_alpha 103.23971354
_cell_angle_beta 97.78098202
_cell_angle_gamma 106.26081537
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2Co(NiO5)2
_chemical_formula_sum 'Li5 Mn2 Co1 Ni2 O10'
_cell_volume 179.96146052
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19795000 0.90101100 0.40131900 1
Li Li1 1 0.99730800 0.50075100 0.00457900 1
Li Li2 1 0.79771000 0.10075900 0.59657800 1
Li Li3 1 0.60526600 0.69787500 0.20029000 1
Li Li4 1 0.40232600 0.29928400 0.79736100 1
Mn Mn5 1 0.19975100 0.39904900 0.39886600 1
Mn Mn6 1 0.39900000 0.79826700 0.79786400 1
Co Co7 1 0.00151500 0.00208900 0.00313500 1
Ni Ni8 1 0.60016100 0.20116900 0.20071400 1
Ni Ni9 1 0.79996700 0.59897500 0.59964600 1
O O10 1 0.48400200 0.26202300 0.49018700 1
O O11 1 0.29244700 0.85094400 0.07223000 1
O O12 1 0.12289900 0.46748900 0.68952800 1
O O13 1 0.92187100 0.07256900 0.30521400 1
O O14 1 0.68514000 0.66668900 0.89683500 1
O O15 1 0.91566200 0.53759000 0.30682300 1
O O16 1 0.69391100 0.11915100 0.89334700 1
O O17 1 0.47816300 0.73428700 0.51059000 1
O O18 1 0.28705800 0.34924500 0.12009500 1
O O19 1 0.11789300 0.94078600 0.71479900 1
|
# generated using pymatgen
data_Li5Mn2Co(NiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06593900
_cell_length_b 5.88852768
_cell_length_c 6.60805630
_cell_angle_alpha 103.23971354
_cell_angle_beta 97.78098202
_cell_angle_gamma 106.26081537
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2Co(NiO5)2
_chemical_formula_sum 'Li5 Mn2 Co1 Ni2 O10'
_cell_volume 179.96146048
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19795000 0.90101100 0.40131900 1.0
Li Li1 1 0.99730800 0.50075100 0.00457900 1.0
Li Li2 1 0.79771000 0.10075900 0.59657800 1.0
Li Li3 1 0.60526600 0.69787500 0.20029000 1.0
Li Li4 1 0.40232600 0.29928400 0.79736100 1.0
Mn Mn5 1 0.19975100 0.39904900 0.39886600 1.0
Mn Mn6 1 0.39900000 0.79826700 0.79786400 1.0
Co Co7 1 0.00151500 0.00208900 0.00313500 1.0
Ni Ni8 1 0.60016100 0.20116900 0.20071400 1.0
Ni Ni9 1 0.79996700 0.59897500 0.59964600 1.0
O O10 1 0.48400200 0.26202300 0.49018700 1.0
O O11 1 0.29244700 0.85094400 0.07223000 1.0
O O12 1 0.12289900 0.46748900 0.68952800 1.0
O O13 1 0.92187100 0.07256900 0.30521400 1.0
O O14 1 0.68514000 0.66666667 0.89683500 1.0
O O15 1 0.91566200 0.53759000 0.30682300 1.0
O O16 1 0.69391100 0.11915100 0.89334700 1.0
O O17 1 0.47816300 0.73428700 0.51059000 1.0
O O18 1 0.28705800 0.34924500 0.12009500 1.0
O O19 1 0.11789300 0.94078600 0.71479900 1.0
|
[
[
-0.6719066057249758,
4.888696260723836,
1.3010475334804164
],
[
4.08016954839785,
2.7169696499307125,
-1.32908089416125
],
[
3.8176944062712406,
0.5466971507942444,
3.259216998745387
],
[
1.7480202842801658,
3.7865230312977833,
-0.03277145796935463
],
[
1.466180972432793,
1.6238520636201694,
4.589445221403439
],
[
0.2649861853656717,
2.1651559793893593,
1.9605606283176291
],
[
0.527140295596619,
4.331228917248773,
3.922109904775055
],
[
0.0037428157317543308,
0.011334474816236532,
0.01685990228326545
],
[
2.640534349158317,
1.0915007009609796,
0.6434012030005346
],
[
2.9080942225743236,
3.249912423674139,
2.6060365800537837
],
[
1.9450121949901804,
1.421681711237312,
2.5538548386385616
],
[
-0.10505170252742263,
4.61704324462785,
-0.8708813483866968
],
[
-0.24726486128489475,
2.5364970308126376,
3.8416814519116804
],
[
4.49300310687959,
0.39374413735733305,
1.286727823116586
],
[
2.206618667004661,
3.617193175757629,
4.557342971601308
],
[
3.602268951782304,
2.916850319033316,
0.6744803144574398
],
[
3.2626997519917227,
0.646488276127046,
5.266671036656936
],
[
1.042746836171159,
3.9840868881713134,
2.055777289507741
],
[
0.7952662068475802,
1.89492994600121,
0.1257125745397067
],
[
-1.1472585981791958,
5.104507048572476,
3.3738074704228302
]
] |
[
[
5.019296055995108,
0,
-0.6858608124050796
],
[
-1.8484527491997405,
5.425789763636444,
-1.3486237847969649
],
[
0,
0,
6.6080563
]
] |
[
3,
3,
3,
3,
3,
25,
25,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.864425
| 1.0403
| 0.037645
| 1
| 1
|
[
"Co",
"Li",
"Mn",
"Ni",
"O"
] |
mp-759972
|
mp-759972
|
VF4
|
# generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09121000
_cell_length_b 4.98019300
_cell_length_c 10.46949104
_cell_angle_alpha 65.97806456
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF4
_chemical_formula_sum 'V2 F8'
_cell_volume 147.21645307
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65384000 0.98629300 0.25361200 1
V V1 1 0.34616000 0.98629300 0.75361200 1
F F2 1 0.33897700 0.17058900 0.86676800 1
F F3 1 0.15427100 0.74971800 0.35888600 1
F F4 1 0.34328800 0.78067400 0.64995400 1
F F5 1 0.15818100 0.22415300 0.14725100 1
F F6 1 0.66102300 0.17058900 0.36676800 1
F F7 1 0.84572900 0.74971800 0.85888600 1
F F8 1 0.65671200 0.78067400 0.14995400 1
F F9 1 0.84181900 0.22415300 0.64725100 1
|
# generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98019300
_cell_length_b 3.09121000
_cell_length_c 10.46949104
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.02193544
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF4
_chemical_formula_sum 'V2 F8'
_cell_volume 147.21645309
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98629300 0.34616000 0.74638800 1.0
V V1 1 0.98629300 0.65384000 0.24638800 1.0
F F2 1 0.17058900 0.66102300 0.13323200 1.0
F F3 1 0.74971800 0.84572900 0.64111400 1.0
F F4 1 0.78067400 0.65671200 0.35004600 1.0
F F5 1 0.22415300 0.84181900 0.85274900 1.0
F F6 1 0.17058900 0.33897700 0.63323200 1.0
F F7 1 0.74971800 0.15427100 0.14111400 1.0
F F8 1 0.78067400 0.34328800 0.85004600 1.0
F F9 1 0.22415300 0.15818100 0.35274900 1.0
|
[
[
2.0211567464,
1.1914176986492635,
2.3425710763164926
],
[
1.0700532536,
3.674520799145844,
6.950906963756158
],
[
1.0478490921699999,
0.18552256505050194,
8.298074552314509
],
[
0.4768840579099998,
0.5393498582526609,
3.401086058153874
],
[
1.0611752984799996,
2.138587443921283,
6.072218134901586
],
[
0.4889706890099998,
1.8444688478736642,
1.27355828571445
],
[
2.04336090783,
2.668625665547082,
3.3167530264568574
],
[
2.6143259420900002,
3.0224529587492417,
8.009421945593541
],
[
2.030034701519999,
4.621690544417864,
1.0908966090439338
],
[
2.6022393109899995,
4.327571948370245,
5.881894173154117
]
] |
[
[
3.09121,
0,
1.8928202159961447e-16
],
[
-3.040924263976006e-16,
4.966206200993161,
-0.37298563841798477
],
[
0,
0,
9.589657413297317
]
] |
[
23,
23,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.962921
| 2.8126
| 0.044573
| 7
| 7
|
[
"F",
"V"
] |
mp-867358
|
mp-867358
|
PuCl2
|
# generated using pymatgen
data_PuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83692800
_cell_length_b 6.83692800
_cell_length_c 4.06057200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuCl2
_chemical_formula_sum 'Pu2 Cl4'
_cell_volume 189.80569031
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1
Pu Pu1 1 0.50000000 0.50000000 0.50000000 1
Cl Cl2 1 0.29512300 0.29512300 0.00000000 1
Cl Cl3 1 0.70487700 0.70487700 0.00000000 1
Cl Cl4 1 0.20487700 0.79512300 0.50000000 1
Cl Cl5 1 0.79512300 0.20487700 0.50000000 1
|
# generated using pymatgen
data_PuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83692800
_cell_length_b 6.83692800
_cell_length_c 4.06057200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuCl2
_chemical_formula_sum 'Pu2 Cl4'
_cell_volume 189.80569031
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1.0
Pu Pu1 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl2 1 0.29512300 0.29512300 0.00000000 1.0
Cl Cl3 1 0.70487700 0.70487700 0.00000000 1.0
Cl Cl4 1 0.79512300 0.20487700 0.50000000 1.0
Cl Cl5 1 0.20487700 0.79512300 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.030286,
3.418464,
3.4184640000000006
],
[
4.060572,
2.017734702144,
2.0177347021440006
],
[
4.060572,
4.819193297856,
4.819193297856001
],
[
2.030286,
1.4007292978560004,
5.436198702144002
],
[
2.0302859999999994,
5.436198702144001,
1.4007292978560006
]
] |
[
[
4.060572,
0,
2.486383251253683e-16
],
[
-4.186410995600458e-16,
6.836928,
4.186410995600458e-16
],
[
0,
0,
6.836928
]
] |
[
94,
94,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.168377
| 0
| 0
| 136
| 136
|
[
"Cl",
"Pu"
] |
mp-570759
|
mp-570759
|
Tb4Bi3
|
# generated using pymatgen
data_Tb4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17153685
_cell_length_b 8.17153685
_cell_length_c 8.17153685
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4Bi3
_chemical_formula_sum 'Tb8 Bi6'
_cell_volume 420.03873300
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.00000000 0.35289300 1
Tb Tb1 1 0.50000000 0.00000000 0.85289300 1
Tb Tb2 1 0.64710700 0.64710700 0.64710700 1
Tb Tb3 1 0.00000000 0.35289300 0.50000000 1
Tb Tb4 1 0.14710700 0.14710700 0.14710700 1
Tb Tb5 1 0.85289300 0.50000000 0.00000000 1
Tb Tb6 1 0.00000000 0.85289300 0.50000000 1
Tb Tb7 1 0.35289300 0.50000000 0.00000000 1
Bi Bi8 1 0.12500000 0.75000000 0.87500000 1
Bi Bi9 1 0.87500000 0.12500000 0.75000000 1
Bi Bi10 1 0.62500000 0.37500000 0.25000000 1
Bi Bi11 1 0.37500000 0.25000000 0.62500000 1
Bi Bi12 1 0.75000000 0.87500000 0.12500000 1
Bi Bi13 1 0.25000000 0.62500000 0.37500000 1
|
# generated using pymatgen
data_Tb4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43567800
_cell_length_b 9.43567800
_cell_length_c 9.43567800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4Bi3
_chemical_formula_sum 'Tb16 Bi12'
_cell_volume 840.07746615
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.42644650 0.07355350 0.92644650 1.0
Tb Tb1 1 0.67644650 0.82355350 0.17644650 1.0
Tb Tb2 1 0.32355350 0.32355350 0.32355350 1.0
Tb Tb3 1 0.07355350 0.92644650 0.42644650 1.0
Tb Tb4 1 0.07355350 0.07355350 0.07355350 1.0
Tb Tb5 1 0.17644650 0.67644650 0.82355350 1.0
Tb Tb6 1 0.82355350 0.17644650 0.67644650 1.0
Tb Tb7 1 0.92644650 0.42644650 0.07355350 1.0
Tb Tb8 1 0.92644650 0.57355350 0.42644650 1.0
Tb Tb9 1 0.17644650 0.32355350 0.67644650 1.0
Tb Tb10 1 0.82355350 0.82355350 0.82355350 1.0
Tb Tb11 1 0.57355350 0.42644650 0.92644650 1.0
Tb Tb12 1 0.57355350 0.57355350 0.57355350 1.0
Tb Tb13 1 0.67644650 0.17644650 0.32355350 1.0
Tb Tb14 1 0.32355350 0.67644650 0.17644650 1.0
Tb Tb15 1 0.42644650 0.92644650 0.57355350 1.0
Bi Bi16 1 0.12500000 0.00000000 0.75000000 1.0
Bi Bi17 1 0.75000000 0.12500000 0.00000000 1.0
Bi Bi18 1 0.25000000 0.37500000 0.00000000 1.0
Bi Bi19 1 0.37500000 0.00000000 0.25000000 1.0
Bi Bi20 1 0.00000000 0.75000000 0.12500000 1.0
Bi Bi21 1 0.00000000 0.25000000 0.37500000 1.0
Bi Bi22 1 0.62500000 0.50000000 0.25000000 1.0
Bi Bi23 1 0.25000000 0.62500000 0.50000000 1.0
Bi Bi24 1 0.75000000 0.87500000 0.50000000 1.0
Bi Bi25 1 0.87500000 0.50000000 0.75000000 1.0
Bi Bi26 1 0.50000000 0.25000000 0.62500000 1.0
Bi Bi27 1 0.50000000 0.75000000 0.87500000 1.0
|
[
[
2.492720495267332,
4.317518545914146,
-2.3231488599264285
],
[
0.566670788443475,
0.9815025965316292,
4.486465182042156
],
[
2.7187578367607657,
7.765638849209364e-16,
-0.9612260516285276
],
[
0.566670788443475,
5.690529302233407,
0.400696757042156
],
[
6.570857250408478,
1.8154341400145059e-16,
-2.323148860565696
],
[
5.77814912047157,
3.3360159493825168,
2.8836781527012985
],
[
2.4927204952673305,
2.3545133528508893,
1.7626195650735714
],
[
5.7781491204715705,
3.3360159493825168,
-1.2020902722987015
],
[
-2.4075621335298205,
5.838027911419406,
-0.68096140378927
],
[
0.4815124267059653,
2.5020119620368892,
-0.6809614042421466
],
[
5.296636693765605,
0.8340039873456294,
0.6809614033363951
],
[
0.48151242670596467,
4.1700199367281465,
3.404807020757855
],
[
3.852099413647712,
5.004023924073774,
0.6809614035628326
],
[
3.8520994136477134,
1.668007974691259,
4.766729828562832
]
] |
[
[
7.704198827295427,
0,
-2.7238456178743355
],
[
-3.852099413647713,
6.6720318987650336,
-2.723845616062832
],
[
0,
0,
8.17153685
]
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
83,
83,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.745025
| 0
| 0.031442
| 220
| 220
|
[
"Bi",
"Tb"
] |
mp-1225327
|
mp-1225327
|
DyCuPbS3
|
# generated using pymatgen
data_DyCuPbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83335869
_cell_length_b 6.83335869
_cell_length_c 10.21746600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.58076719
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCuPbS3
_chemical_formula_sum 'Dy2 Cu2 Pb2 S6'
_cell_volume 262.76939111
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.99657400 0.00342600 0.49791900 1
Dy Dy1 1 0.00342600 0.99657400 0.99791900 1
Cu Cu2 1 0.46763700 0.53236300 0.24909600 1
Cu Cu3 1 0.53236300 0.46763700 0.74909600 1
Pb Pb4 1 0.74785200 0.25214800 0.22234300 1
Pb Pb5 1 0.25214800 0.74785200 0.72234300 1
S S6 1 0.36177600 0.63822400 0.43304000 1
S S7 1 0.63598300 0.36401700 0.56558900 1
S S8 1 0.36401700 0.63598300 0.06558900 1
S S9 1 0.63822400 0.36177600 0.93304000 1
S S10 1 0.07365500 0.92634500 0.24991300 1
S S11 1 0.92634500 0.07365500 0.74991300 1
|
# generated using pymatgen
data_DyCuPbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92947200
_cell_length_b 13.08963001
_cell_length_c 10.21746600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCuPbS3
_chemical_formula_sum 'Dy4 Cu4 Pb4 S12'
_cell_volume 525.53878287
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00342600 0.50208100 1.0
Dy Dy1 1 0.50000000 0.49657400 0.00208100 1.0
Dy Dy2 1 0.50000000 0.50342600 0.50208100 1.0
Dy Dy3 1 0.00000000 0.99657400 0.00208100 1.0
Cu Cu4 1 0.50000000 0.03236300 0.75090400 1.0
Cu Cu5 1 0.00000000 0.46763700 0.25090400 1.0
Cu Cu6 1 0.00000000 0.53236300 0.75090400 1.0
Cu Cu7 1 0.50000000 0.96763700 0.25090400 1.0
Pb Pb8 1 0.00000000 0.25214800 0.77765700 1.0
Pb Pb9 1 0.50000000 0.24785200 0.27765700 1.0
Pb Pb10 1 0.50000000 0.75214800 0.77765700 1.0
Pb Pb11 1 0.00000000 0.74785200 0.27765700 1.0
S S12 1 0.50000000 0.13822400 0.56696000 1.0
S S13 1 0.00000000 0.36401700 0.43441100 1.0
S S14 1 0.50000000 0.13598300 0.93441100 1.0
S S15 1 0.00000000 0.36177600 0.06696000 1.0
S S16 1 0.50000000 0.42634500 0.75008700 1.0
S S17 1 0.00000000 0.07365500 0.25008700 1.0
S S18 1 0.00000000 0.63822400 0.56696000 1.0
S S19 1 0.50000000 0.86401700 0.43441100 1.0
S S20 1 0.00000000 0.63598300 0.93441100 1.0
S S21 1 0.50000000 0.86177600 0.06696000 1.0
S S22 1 0.00000000 0.92634500 0.75008700 1.0
S S23 1 0.50000000 0.57365500 0.25008700 1.0
|
[
[
-1.1456126587235572e-17,
0.044845072404599,
5.129995546746
],
[
1.9647360013445436,
6.499969931185582,
0.02126254674600152
],
[
1.9647360013445447,
0.42361969592237825,
7.672336089264001
],
[
-1.8081477378217933e-15,
6.121195307667803,
2.563603089264001
],
[
-7.417760574431873e-16,
3.300524027050515,
7.945683957162
],
[
1.9647360013445447,
3.244290976539668,
2.8369509571620015
],
[
1.9647360013445438,
1.8093010181124993,
5.79289452336
],
[
-1.1204715029522847e-15,
4.764847846323773,
4.438579622526
],
[
1.9647360013445445,
1.7799671572664073,
9.547312622526
],
[
-1.2633536155552897e-15,
4.735513985477683,
0.6841615233600009
],
[
1.9647360013445438,
5.580698305411313,
7.663988419542001
],
[
-4.3525888677346487e-16,
0.9641166981788694,
2.5552554195419996
]
] |
[
[
3.92947200268909,
0,
1.1131288239226872e-15
],
[
-1.9647360013445465,
6.544815003590182,
4.1842254235671253e-16
],
[
0,
0,
10.217466
]
] |
[
66,
66,
29,
29,
82,
82,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.351608
| 1.6686
| 0
| 36
| 36
|
[
"Cu",
"Dy",
"Pb",
"S"
] |
mp-1213954
|
mp-1213954
|
CeBiRh
|
# generated using pymatgen
data_CeBiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81933200
_cell_length_b 7.45581900
_cell_length_c 7.92519900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeBiRh
_chemical_formula_sum 'Ce4 Bi4 Rh4'
_cell_volume 284.76878219
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.75000000 0.98385900 0.30825600 1
Ce Ce1 1 0.25000000 0.01614100 0.69174400 1
Ce Ce2 1 0.25000000 0.51614100 0.80825600 1
Ce Ce3 1 0.75000000 0.48385900 0.19174400 1
Bi Bi4 1 0.75000000 0.82615600 0.90742800 1
Bi Bi5 1 0.25000000 0.17384400 0.09257200 1
Bi Bi6 1 0.25000000 0.67384400 0.40742800 1
Bi Bi7 1 0.75000000 0.32615600 0.59257200 1
Rh Rh8 1 0.75000000 0.73927000 0.56750300 1
Rh Rh9 1 0.25000000 0.26073000 0.43249700 1
Rh Rh10 1 0.25000000 0.76073000 0.06750300 1
Rh Rh11 1 0.75000000 0.23927000 0.93249700 1
|
# generated using pymatgen
data_CeBiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81933200
_cell_length_b 7.45581900
_cell_length_c 7.92519900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeBiRh
_chemical_formula_sum 'Ce4 Bi4 Rh4'
_cell_volume 284.76878219
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.75000000 0.98385900 0.69174400 1.0
Ce Ce1 1 0.25000000 0.01614100 0.30825600 1.0
Ce Ce2 1 0.25000000 0.51614100 0.19174400 1.0
Ce Ce3 1 0.75000000 0.48385900 0.80825600 1.0
Bi Bi4 1 0.75000000 0.82615600 0.09257200 1.0
Bi Bi5 1 0.25000000 0.17384400 0.90742800 1.0
Bi Bi6 1 0.25000000 0.67384400 0.59257200 1.0
Bi Bi7 1 0.75000000 0.32615600 0.40742800 1.0
Rh Rh8 1 0.75000000 0.73927000 0.43249700 1.0
Rh Rh9 1 0.25000000 0.26073000 0.56750300 1.0
Rh Rh10 1 0.25000000 0.76073000 0.93249700 1.0
Rh Rh11 1 0.75000000 0.23927000 0.06750300 1.0
|
[
[
3.614499,
7.335474625521,
2.4429901429440006
],
[
1.204833,
0.120344374479,
5.482208857056
],
[
1.2048329999999998,
3.8482538744789996,
6.405589642944
],
[
3.6144990000000004,
3.607565125521,
1.5196093570560005
],
[
3.614499,
6.159669601764,
7.191547478172001
],
[
1.204833,
1.296149398236,
0.7336515218280002
],
[
1.2048329999999998,
5.024058898236,
3.2289479781720005
],
[
3.6144990000000004,
2.431760101764,
4.696251021828
],
[
3.614499,
5.51186331213,
4.497574208097
],
[
1.2048329999999998,
1.9439556878700002,
3.4276247919030003
],
[
1.2048329999999996,
5.67186518787,
0.5349747080970004
],
[
3.6144990000000004,
1.78395381213,
7.390224291903
]
] |
[
[
4.819332,
0,
2.950989753914206e-16
],
[
-4.56537243668601e-16,
7.455819,
4.56537243668601e-16
],
[
0,
0,
7.925199
]
] |
[
58,
58,
58,
58,
83,
83,
83,
83,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.726554
| 0.0144
| 0
| 62
| 62
|
[
"Bi",
"Ce",
"Rh"
] |
mp-1186633
|
mp-1186633
|
PmSm3
|
# generated using pymatgen
data_PmSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32248304
_cell_length_b 6.32248304
_cell_length_c 6.32248304
_cell_angle_alpha 131.88100437
_cell_angle_beta 131.88100437
_cell_angle_gamma 70.41703259
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmSm3
_chemical_formula_sum 'Pm1 Sm3'
_cell_volume 137.28597578
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sm Sm1 1 0.75000000 0.25000000 0.50000000 1
Sm Sm2 1 0.25000000 0.75000000 0.50000000 1
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_PmSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15516400
_cell_length_b 5.15516400
_cell_length_c 10.33168599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmSm3
_chemical_formula_sum 'Pm2 Sm6'
_cell_volume 274.57195111
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sm Sm2 1 0.50000000 0.00000000 0.75000000 1.0
Sm Sm3 1 0.00000000 0.50000000 0.75000000 1.0
Sm Sm4 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.50000000 0.25000000 1.0
Sm Sm6 1 0.50000000 0.00000000 0.25000000 1.0
Sm Sm7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.295886038668322,
1.1532061079430387,
1.059558078037219
],
[
0.4730646469143288,
3.4596183238291154,
1.0595580779060083
],
[
1.8844753427913252,
2.306412215886077,
-2.1016834420283863
]
] |
[
[
4.707296734545318,
0,
-2.101683441897175
],
[
-0.9383460489626678,
4.612824431772155,
-2.101683442159598
],
[
0,
0,
6.32248304
]
] |
[
61,
62,
62,
62
] |
[
1,
1,
1
] | 0.013365
| 0
| 0.013365
| 139
| 139
|
[
"Pm",
"Sm"
] |
mp-1189340
|
mp-1189340
|
Fe2P
|
# generated using pymatgen
data_Fe2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05128500
_cell_length_b 6.51667200
_cell_length_c 6.73153162
_cell_angle_alpha 118.94964782
_cell_angle_beta 116.70988949
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2P
_chemical_formula_sum 'Fe12 P6'
_cell_volume 199.29804389
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.01107400 0.58898900 0.74057300 1
Fe Fe1 1 0.27050200 0.41101100 0.25942700 1
Fe Fe2 1 0.01107400 0.15158300 0.74057300 1
Fe Fe3 1 0.27050200 0.84841700 0.25942700 1
Fe Fe4 1 0.74808100 0.21718300 0.00000000 1
Fe Fe5 1 0.74808100 0.78281700 0.00000000 1
Fe Fe6 1 0.98117900 0.70067100 0.40134100 1
Fe Fe7 1 0.57983800 0.29932900 0.59865900 1
Fe Fe8 1 0.06251700 0.20836800 0.41673700 1
Fe Fe9 1 0.64578000 0.79163200 0.58326300 1
Fe Fe10 1 0.42791200 0.50000000 0.00000000 1
Fe Fe11 1 0.38514800 0.00000000 0.00000000 1
P P12 1 0.34432600 0.60372000 0.66903600 1
P P13 1 0.67529100 0.39628000 0.33096400 1
P P14 1 0.34432600 0.06531600 0.66903600 1
P P15 1 0.67529100 0.93468400 0.33096400 1
P P16 1 0.95295300 0.50000000 0.00000000 1
P P17 1 0.03212500 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Fe2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05128500
_cell_length_b 6.51667200
_cell_length_c 10.10786800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2P
_chemical_formula_sum 'Fe24 P12'
_cell_volume 398.59608787
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.35921250 0.78129750 0.87028700 1.0
Fe Fe1 1 0.85921250 0.71870250 0.62971300 1.0
Fe Fe2 1 0.35921250 0.21870250 0.87028700 1.0
Fe Fe3 1 0.85921250 0.28129750 0.62971300 1.0
Fe Fe4 1 0.25191900 0.78281700 0.50000000 1.0
Fe Fe5 1 0.25191900 0.21718300 0.50000000 1.0
Fe Fe6 1 0.21949150 0.50000000 0.70067100 1.0
Fe Fe7 1 0.71949150 0.00000000 0.79932900 1.0
Fe Fe8 1 0.14585150 0.00000000 0.70836900 1.0
Fe Fe9 1 0.64585150 0.50000000 0.79163100 1.0
Fe Fe10 1 0.57208800 0.50000000 0.50000000 1.0
Fe Fe11 1 0.61485200 0.00000000 0.50000000 1.0
Fe Fe12 1 0.85921250 0.28129750 0.37028700 1.0
Fe Fe13 1 0.35921250 0.21870250 0.12971300 1.0
Fe Fe14 1 0.85921250 0.71870250 0.37028700 1.0
Fe Fe15 1 0.35921250 0.78129750 0.12971300 1.0
Fe Fe16 1 0.75191900 0.28281700 0.00000000 1.0
Fe Fe17 1 0.75191900 0.71718300 0.00000000 1.0
Fe Fe18 1 0.71949150 0.00000000 0.20067100 1.0
Fe Fe19 1 0.21949150 0.50000000 0.29932900 1.0
Fe Fe20 1 0.64585150 0.50000000 0.20836900 1.0
Fe Fe21 1 0.14585150 0.00000000 0.29163100 1.0
Fe Fe22 1 0.07208800 0.00000000 0.00000000 1.0
Fe Fe23 1 0.11485200 0.50000000 0.00000000 1.0
P P24 1 0.99019200 0.73079800 0.83451850 1.0
P P25 1 0.49019200 0.76920200 0.66548150 1.0
P P26 1 0.99019200 0.26920200 0.83451850 1.0
P P27 1 0.49019200 0.23079800 0.66548150 1.0
P P28 1 0.04704700 0.50000000 0.50000000 1.0
P P29 1 0.96787500 0.00000000 0.50000000 1.0
P P30 1 0.49019200 0.23079800 0.33451850 1.0
P P31 1 0.99019200 0.26920200 0.16548150 1.0
P P32 1 0.49019200 0.76920200 0.33451850 1.0
P P33 1 0.99019200 0.73079800 0.16548150 1.0
P P34 1 0.54704700 0.00000000 0.00000000 1.0
P P35 1 0.46787500 0.50000000 0.00000000 1.0
|
[
[
3.9991527789256156,
4.6468222362479485,
-3.6196176950645587
],
[
3.7027703401745953,
0.8302341090448662,
2.522889228756134
],
[
4.693380640109457,
2.2511249284787995,
-2.239892563170365
],
[
3.008542478990754,
3.2259314168140145,
1.1431640968619416
],
[
1.0170657074709177,
1.189523528239729,
-1.3702600416492263
],
[
0.11932109026662457,
4.287532817053084,
3.577072354979198
],
[
-0.3733425396517321,
1.6394472758364982,
3.0345137827175823
],
[
1.1591507384905746,
3.8376090694563154,
-0.6513029786562435
],
[
3.8111999322185843,
4.335807591680496,
-1.1206671776681931
],
[
1.5840506049580756,
1.141248753612319,
1.184573055101651
],
[
2.298891100369006,
2.738528172646407,
-3.1331842368037526
],
[
3.323628905867909,
6.793796347195665e-17,
-1.6723300412175235
],
[
2.0608138883606,
5.119316933043669,
-2.503773394931168
],
[
1.6515728848943394,
0.35773941224914574,
3.4144355461212994
],
[
2.9153404777828418,
2.1704478885126366,
-0.8054667189542464
],
[
0.7970462954720986,
3.306608456780178,
1.716128870144378
],
[
-0.5392576644813857,
2.7385281726464075,
-1.7051302706933882
],
[
3.644773834930602,
5.477056345292814,
0.9446825400894907
]
] |
[
[
5.40557549762855,
0,
-2.719890382104187
],
[
-1.5871475498366312,
5.477056345292814,
-3.154335175773066
],
[
0,
0,
6.731531619441647
]
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.458325
| 0
| 0
| 44
| 44
|
[
"Fe",
"P"
] |
mp-977541
|
mp-977541
|
Hf2TcOs
|
# generated using pymatgen
data_Hf2TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61088351
_cell_length_b 4.61088351
_cell_length_c 4.61088351
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2TcOs
_chemical_formula_sum 'Hf2 Tc1 Os1'
_cell_volume 69.31663222
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.25000000 0.25000000 0.25000000 1
Hf Hf1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
Os Os3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Hf2TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52077399
_cell_length_b 6.52077399
_cell_length_c 6.52077399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2TcOs
_chemical_formula_sum 'Hf8 Tc4 Os4'
_cell_volume 277.26652815
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.75000000 0.25000000 0.75000000 1.0
Hf Hf1 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf2 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf3 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf4 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf5 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf6 1 0.25000000 0.75000000 0.75000000 1.0
Hf Hf7 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc8 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc9 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc10 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc11 1 0.50000000 0.50000000 0.00000000 1.0
Os Os12 1 0.00000000 0.50000000 0.00000000 1.0
Os Os13 1 0.00000000 0.00000000 0.50000000 1.0
Os Os14 1 0.50000000 0.50000000 0.50000000 1.0
Os Os15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.9931422535507597,
2.823577965728273,
6.916325264999999
],
[
1.331047417850253,
0.9411926552427574,
2.3054417549999995
],
[
0,
0,
0
],
[
2.6620948357005068,
1.8823853104855148,
4.610883509999999
]
] |
[
[
3.9931422535507592,
0,
2.3054417550000004
],
[
1.3310474178502532,
3.7647706209710314,
2.305441755
],
[
0,
0,
4.610883509999999
]
] |
[
72,
72,
43,
76
] |
[
1,
1,
1
] | -0.633287
| 0
| 0
| 225
| 225
|
[
"Hf",
"Tc",
"Os"
] |
mp-1186639
|
mp-1186639
|
PmPuAu2
|
# generated using pymatgen
data_PmPuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20550375
_cell_length_b 5.20550375
_cell_length_c 5.20550375
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmPuAu2
_chemical_formula_sum 'Pm1 Pu1 Au2'
_cell_volume 99.74090232
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.50000000 0.50000000 1
Pu Pu1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_PmPuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36169400
_cell_length_b 7.36169400
_cell_length_c 7.36169400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmPuAu2
_chemical_formula_sum 'Pm4 Pu4 Au8'
_cell_volume 398.96360964
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
Pu Pu4 1 0.00000000 0.00000000 0.00000000 1.0
Pu Pu5 1 0.00000000 0.50000000 0.50000000 1.0
Pu Pu6 1 0.50000000 0.00000000 0.50000000 1.0
Pu Pu7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
3.0053989913301065,
2.125138006940729,
5.205503750000001
],
[
0,
0,
0
],
[
1.5026994956650532,
1.0625690034703645,
2.602751875000001
],
[
4.508098486995159,
3.187707010411093,
7.808255625000001
]
] |
[
[
4.508098486995159,
0,
2.6027518750000005
],
[
1.5026994956650532,
4.250276013881456,
2.6027518750000005
],
[
0,
0,
5.20550375
]
] |
[
61,
94,
79,
79
] |
[
1,
1,
1
] | -0.600792
| 0
| 0
| 225
| 225
|
[
"Au",
"Pm",
"Pu"
] |
mp-561153
|
mp-561153
|
XeF3
|
# generated using pymatgen
data_XeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46613500
_cell_length_b 6.57835500
_cell_length_c 6.85590421
_cell_angle_alpha 87.31578162
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural XeF3
_chemical_formula_sum 'Xe4 F12'
_cell_volume 336.35750469
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Xe Xe0 1 0.50000000 0.50000000 0.00000000 1
Xe Xe1 1 0.00000000 0.00000000 0.00000000 1
Xe Xe2 1 0.50000000 0.00000000 0.50000000 1
Xe Xe3 1 0.00000000 0.50000000 0.50000000 1
F F4 1 0.80956100 0.15542000 0.82894800 1
F F5 1 0.19043900 0.84458000 0.17105200 1
F F6 1 0.88757600 0.48250800 0.22963300 1
F F7 1 0.58031100 0.29679600 0.50576700 1
F F8 1 0.08031100 0.20320400 0.49423300 1
F F9 1 0.91968900 0.79679600 0.50576700 1
F F10 1 0.41968900 0.70320400 0.49423300 1
F F11 1 0.61242400 0.98250800 0.22963300 1
F F12 1 0.30956100 0.34458000 0.17105200 1
F F13 1 0.11242400 0.51749200 0.77036700 1
F F14 1 0.69043900 0.65542000 0.82894800 1
F F15 1 0.38757600 0.01749200 0.77036700 1
|
# generated using pymatgen
data_XeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57835500
_cell_length_b 7.46613500
_cell_length_c 6.85590421
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.68421838
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural XeF3
_chemical_formula_sum 'Xe4 F12'
_cell_volume 336.35750445
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Xe Xe0 1 0.50000000 0.50000000 0.00000000 1.0
Xe Xe1 1 0.00000000 0.00000000 0.00000000 1.0
Xe Xe2 1 0.00000000 0.50000000 0.50000000 1.0
Xe Xe3 1 0.50000000 0.00000000 0.50000000 1.0
F F4 1 0.84458000 0.80956100 0.82894800 1.0
F F5 1 0.15542000 0.19043900 0.17105200 1.0
F F6 1 0.51749200 0.88757600 0.22963300 1.0
F F7 1 0.70320400 0.58031100 0.50576700 1.0
F F8 1 0.79679600 0.08031100 0.49423300 1.0
F F9 1 0.20320400 0.91968900 0.50576700 1.0
F F10 1 0.29679600 0.41968900 0.49423300 1.0
F F11 1 0.01749200 0.61242400 0.22963300 1.0
F F12 1 0.65542000 0.30956100 0.17105200 1.0
F F13 1 0.48250800 0.11242400 0.77036700 1.0
F F14 1 0.34458000 0.69043900 0.82894800 1.0
F F15 1 0.98250800 0.38757600 0.77036700 1.0
|
[
[
2.9681065008205354,
6.848381995054133,
3.7330675000000006
],
[
0,
0,
0
],
[
-0.16053549958973234,
3.4241909975270675,
3.7330675
],
[
3.128642000410268,
3.4241909975270666,
7.466135
],
[
5.289795903272181,
5.676952558036135,
1.421843283265001
],
[
0.9674880975483543,
1.1714294370179996,
6.0442917167350005
],
[
3.3305175889054226,
1.572614502670266,
0.8393727612400002
],
[
4.463538433378,
3.4636856164925436,
3.1334547320150006
],
[
5.082923067442535,
3.384696378561589,
6.866522232015001
],
[
1.1743609333779994,
3.4636856164925436,
0.5996127679850013
],
[
1.7937455674425353,
3.3846963785615896,
4.332680267985001
],
[
0.04134008890542096,
1.5726145026702658,
2.893694738760001
],
[
4.256665597548355,
1.1714294370179996,
5.1549107832650005
],
[
2.9267664119151138,
5.275767492383868,
6.626762238760001
],
[
2.000618403272181,
5.676952558036134,
2.3112242167350003
],
[
6.215943911915114,
5.275767492383867,
4.5724402612400015
]
] |
[
[
6.578355,
0,
4.0280806972024935e-16
],
[
-0.32107099917946463,
6.848381995054133,
4.198030573018682e-16
],
[
0,
0,
7.466135
]
] |
[
54,
54,
54,
54,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -0.836902
| 2.6429
| 0
| 14
| 14
|
[
"F",
"Xe"
] |
mp-1215227
|
mp-1215227
|
ZrTaTe4
|
# generated using pymatgen
data_ZrTaTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83252611
_cell_length_b 3.83252611
_cell_length_c 14.50820700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000184
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTaTe4
_chemical_formula_sum 'Zr1 Ta1 Te4'
_cell_volume 184.55023852
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Te Te2 1 0.33333300 0.66666700 0.87803000 1
Te Te3 1 0.33333300 0.66666700 0.37132000 1
Te Te4 1 0.66666700 0.33333300 0.62868000 1
Te Te5 1 0.66666700 0.33333300 0.12197000 1
|
# generated using pymatgen
data_ZrTaTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83252611
_cell_length_b 3.83252611
_cell_length_c 14.50820700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTaTe4
_chemical_formula_sum 'Zr1 Ta1 Te4'
_cell_volume 184.55024225
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Te Te2 1 0.33333333 0.66666667 0.87803000 1.0
Te Te3 1 0.33333333 0.66666667 0.37132000 1.0
Te Te4 1 0.66666667 0.33333333 0.62868000 1.0
Te Te5 1 0.66666667 0.33333333 0.12197000 1.0
|
[
[
0,
0,
7.2541035
],
[
0,
0,
0
],
[
1.916263001705677,
1.1063550008988818,
1.7695660077900028
],
[
1.916263001705677,
1.1063550008988818,
9.121019576760002
],
[
-1.3253527936346164e-16,
2.212710001797764,
5.387187423240002
],
[
-1.3253527936346164e-16,
2.212710001797764,
12.738640992210001
]
] |
[
[
3.8325260034113535,
0,
1.0856662574287188e-15
],
[
-1.9162630017056765,
3.3190650026966453,
2.3467454166300783e-16
],
[
0,
0,
14.508207
]
] |
[
40,
73,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.862241
| 0
| 0.040883
| 164
| 164
|
[
"Ta",
"Te",
"Zr"
] |
mp-625220
|
mp-625220
|
FeHO2
|
# generated using pymatgen
data_FeHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.01207000
_cell_length_b 3.02381500
_cell_length_c 4.65263400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeHO2
_chemical_formula_sum 'Fe4 H4 O8'
_cell_volume 140.85685405
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.64978800 0.25000000 0.54364600 1
Fe Fe1 1 0.14978800 0.25000000 0.95635400 1
Fe Fe2 1 0.36097900 0.75000000 0.45346900 1
Fe Fe3 1 0.86097900 0.75000000 0.04653100 1
H H4 1 0.43894300 0.25000000 0.90516300 1
H H5 1 0.93894300 0.25000000 0.59483700 1
H H6 1 0.59535700 0.75000000 0.09702200 1
H H7 1 0.09535700 0.75000000 0.40297800 1
O O8 1 0.30282400 0.25000000 0.20473300 1
O O9 1 0.80282400 0.25000000 0.29526700 1
O O10 1 0.70526900 0.75000000 0.79541700 1
O O11 1 0.20526900 0.75000000 0.70458300 1
O O12 1 0.46027200 0.25000000 0.69782100 1
O O13 1 0.96027200 0.25000000 0.80217900 1
O O14 1 0.55868100 0.75000000 0.29634500 1
O O15 1 0.05868100 0.75000000 0.20365500 1
|
# generated using pymatgen
data_FeHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02381500
_cell_length_b 4.65263400
_cell_length_c 10.01207000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeHO2
_chemical_formula_sum 'Fe4 H4 O8'
_cell_volume 140.85685405
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.29364600 0.64978800 1.0
Fe Fe1 1 0.00000000 0.70635400 0.14978800 1.0
Fe Fe2 1 0.50000000 0.20346900 0.36097900 1.0
Fe Fe3 1 0.50000000 0.79653100 0.86097900 1.0
H H4 1 0.00000000 0.65516300 0.43894300 1.0
H H5 1 0.00000000 0.34483700 0.93894300 1.0
H H6 1 0.50000000 0.84702200 0.59535700 1.0
H H7 1 0.50000000 0.15297800 0.09535700 1.0
O O8 1 0.00000000 0.95473300 0.30282400 1.0
O O9 1 0.00000000 0.04526700 0.80282400 1.0
O O10 1 0.50000000 0.54541700 0.70526900 1.0
O O11 1 0.50000000 0.45458300 0.20526900 1.0
O O12 1 0.00000000 0.44782100 0.46027200 1.0
O O13 1 0.00000000 0.55217900 0.96027200 1.0
O O14 1 0.50000000 0.04634500 0.55868100 1.0
O O15 1 0.50000000 0.95365500 0.05868100 1.0
|
[
[
0.7559537499999999,
2.529385863564,
6.50572294116
],
[
0.7559537499999998,
4.449565136435999,
1.4996879411600004
],
[
2.26786125,
2.1098252873459997,
3.61414701653
],
[
2.26786125,
0.21649171265400002,
8.62018201653
],
[
0.7559537499999998,
4.211392149341999,
4.39472804201
],
[
0.7559537499999998,
2.767558850658,
9.40076304201
],
[
2.26786125,
0.451407855948,
5.96075595899
],
[
2.26786125,
1.874909144052,
0.9547209589900003
],
[
0.7559537499999999,
0.952547716722,
3.03189508568
],
[
0.7559537499999999,
1.373769283278,
8.03793008568
],
[
2.2678612499999997,
3.700784178378,
7.06120259683
],
[
2.26786125,
3.2781668216219995,
2.0551675968300005
],
[
0.7559537499999998,
3.246705710514,
4.60827548304
],
[
0.7559537499999998,
3.7322452894859994,
9.61431048304
],
[
2.26786125,
1.3787848227300001,
5.59355327967
],
[
2.26786125,
0.94753217727,
0.5875182796700001
]
] |
[
[
3.023815,
0,
1.8515526804818768e-16
],
[
-2.8489166678520734e-16,
4.652634,
2.8489166678520734e-16
],
[
0,
0,
10.01207
]
] |
[
26,
26,
26,
26,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.495626
| 1.8148
| 0.054107
| 26
| 26
|
[
"Fe",
"H",
"O"
] |
mp-1186695
|
mp-1186695
|
Pr2TlHg
|
# generated using pymatgen
data_Pr2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53400576
_cell_length_b 5.53400576
_cell_length_c 5.53400576
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2TlHg
_chemical_formula_sum 'Pr2 Tl1 Hg1'
_cell_volume 119.84055804
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.25000000 0.25000000 1
Pr Pr1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pr2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82626600
_cell_length_b 7.82626600
_cell_length_c 7.82626600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2TlHg
_chemical_formula_sum 'Pr8 Tl4 Hg4'
_cell_volume 479.36223217
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.75000000 0.25000000 0.75000000 1.0
Pr Pr1 1 0.75000000 0.25000000 0.25000000 1.0
Pr Pr2 1 0.75000000 0.75000000 0.25000000 1.0
Pr Pr3 1 0.75000000 0.75000000 0.75000000 1.0
Pr Pr4 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr5 1 0.25000000 0.25000000 0.75000000 1.0
Pr Pr6 1 0.25000000 0.75000000 0.75000000 1.0
Pr Pr7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.792589572849409,
3.388872586405757,
8.301008640000001
],
[
1.5975298576164698,
1.1296241954685862,
2.7670028800000006
],
[
0,
0,
0
],
[
3.195059715232939,
2.2592483909371714,
5.534005759999999
]
] |
[
[
4.792589572849409,
0,
2.7670028800000006
],
[
1.597529857616469,
4.518496781874343,
2.7670028800000006
],
[
0,
0,
5.534005759999999
]
] |
[
59,
59,
81,
80
] |
[
1,
1,
1
] | -0.426803
| 0
| 0.007318
| 225
| 225
|
[
"Hg",
"Pr",
"Tl"
] |
mvc-9578
|
mvc-9578
|
Mg(CuO2)2
|
# generated using pymatgen
data_Mg(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90722660
_cell_length_b 5.90722660
_cell_length_c 5.90722710
_cell_angle_alpha 60.54684997
_cell_angle_beta 60.54684997
_cell_angle_gamma 60.54684861
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(CuO2)2
_chemical_formula_sum 'Mg2 Cu4 O8'
_cell_volume 147.56003230
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01155100 0.01155100 0.01155100 1
Mg Mg1 1 0.62524800 0.62524800 0.62524800 1
Cu Cu2 1 0.24440000 0.24440000 0.24440000 1
Cu Cu3 1 0.62613900 0.12287400 0.62613900 1
Cu Cu4 1 0.62613900 0.62613900 0.12287400 1
Cu Cu5 1 0.12287400 0.62613900 0.62613900 1
O O6 1 0.83648000 0.37677000 0.37677000 1
O O7 1 0.37677000 0.37677000 0.83648000 1
O O8 1 0.37677000 0.83648000 0.37677000 1
O O9 1 0.37525700 0.37525700 0.37525700 1
O O10 1 0.87356300 0.87356300 0.87356300 1
O O11 1 0.86835800 0.41809700 0.86835800 1
O O12 1 0.86835800 0.86835800 0.41809700 1
O O13 1 0.41809700 0.86835800 0.86835800 1
|
# generated using pymatgen
data_Mg(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95598619
_cell_length_b 5.95598619
_cell_length_c 14.40960221
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(CuO2)2
_chemical_formula_sum 'Mg6 Cu12 O24'
_cell_volume 442.68008842
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333333 0.66666667 0.67821767 1.0
Mg Mg1 1 0.33333333 0.66666667 0.29191467 1.0
Mg Mg2 1 0.00000000 0.00000000 0.01155100 1.0
Mg Mg3 1 0.00000000 0.00000000 0.62524800 1.0
Mg Mg4 1 0.66666667 0.33333333 0.34488433 1.0
Mg Mg5 1 0.66666667 0.33333333 0.95858133 1.0
Cu Cu6 1 0.33333333 0.66666667 0.91106667 1.0
Cu Cu7 1 0.50108833 0.49891167 0.12505067 1.0
Cu Cu8 1 0.50108833 0.00217667 0.12505067 1.0
Cu Cu9 1 0.99782333 0.49891167 0.12505067 1.0
Cu Cu10 1 0.00000000 0.00000000 0.24440000 1.0
Cu Cu11 1 0.16775500 0.83224500 0.45838400 1.0
Cu Cu12 1 0.16775500 0.33551000 0.45838400 1.0
Cu Cu13 1 0.66449000 0.83224500 0.45838400 1.0
Cu Cu14 1 0.66666667 0.33333333 0.57773333 1.0
Cu Cu15 1 0.83442167 0.16557833 0.79171733 1.0
Cu Cu16 1 0.83442167 0.66884333 0.79171733 1.0
Cu Cu17 1 0.33115667 0.16557833 0.79171733 1.0
O O18 1 0.63980667 0.81990333 0.19667333 1.0
O O19 1 0.18009667 0.36019333 0.19667333 1.0
O O20 1 0.18009667 0.81990333 0.19667333 1.0
O O21 1 0.33333333 0.66666667 0.04192367 1.0
O O22 1 0.33333333 0.66666667 0.54022967 1.0
O O23 1 0.48342033 0.51657967 0.38493767 1.0
O O24 1 0.48342033 0.96684067 0.38493767 1.0
O O25 1 0.03315933 0.51657967 0.38493767 1.0
O O26 1 0.30647333 0.15323667 0.53000667 1.0
O O27 1 0.84676333 0.69352667 0.53000667 1.0
O O28 1 0.84676333 0.15323667 0.53000667 1.0
O O29 1 0.00000000 0.00000000 0.37525700 1.0
O O30 1 0.00000000 0.00000000 0.87356300 1.0
O O31 1 0.15008700 0.84991300 0.71827100 1.0
O O32 1 0.15008700 0.30017400 0.71827100 1.0
O O33 1 0.69982600 0.84991300 0.71827100 1.0
O O34 1 0.97314000 0.48657000 0.86334000 1.0
O O35 1 0.51343000 0.02686000 0.86334000 1.0
O O36 1 0.51343000 0.48657000 0.86334000 1.0
O O37 1 0.66666667 0.33333333 0.70859033 1.0
O O38 1 0.66666667 0.33333333 0.20689633 1.0
O O39 1 0.81675367 0.18324633 0.05160433 1.0
O O40 1 0.81675367 0.63350733 0.05160433 1.0
O O41 1 0.36649267 0.18324633 0.05160433 1.0
|
[
[
6.760299621894359,
4.800187604989796,
11.581194513419417
],
[
2.5630414962270747,
1.8199015885949974,
4.390793866241913
],
[
5.167775367574228,
3.6694070754589165,
8.853011712632329
],
[
5.145624638858491,
1.815574640865731,
5.842164395757912
],
[
2.556947679587968,
1.8155746408657303,
7.35325508255407
],
[
3.4102512263553533,
4.259571665522733,
5.842164395757912
],
[
3.4830026671705188,
0.7940993183947094,
5.966796530037072
],
[
4.262457176195455,
3.026580957700186,
4.5864829782759475
],
[
1.8978169072591053,
3.0265809577001854,
5.966796530037072
],
[
4.272805037671289,
3.0339285131596476,
7.319821461600131
],
[
0.8647406222207287,
0.6140137935412899,
1.4814031788116637
],
[
3.2163760129036345,
0.639290744080946,
2.850239485336342
],
[
0.9003391807017034,
0.639290744080946,
4.202181710063922
],
[
1.6637725771648582,
2.8258853698130886,
2.8502394853363415
]
] |
[
[
5.143765132227601,
0,
2.904652538295611
],
[
1.6955352483629602,
4.856282524429481,
2.904652538295611
],
[
0,
0,
5.9072271
]
] |
[
12,
12,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.433604
| 0
| 0.065077
| 160
| 160
|
[
"Cu",
"Mg",
"O"
] |
mp-504651
|
mp-504651
|
CsVO3
|
# generated using pymatgen
data_CsVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61229100
_cell_length_b 5.90076300
_cell_length_c 12.54641300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsVO3
_chemical_formula_sum 'Cs4 V4 O12'
_cell_volume 415.49703847
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08583500 0.75000000 0.40147200 1
Cs Cs1 1 0.08583500 0.25000000 0.09852800 1
Cs Cs2 1 0.91416500 0.25000000 0.59852800 1
Cs Cs3 1 0.91416500 0.75000000 0.90147200 1
V V4 1 0.54888400 0.75000000 0.17283700 1
V V5 1 0.54888400 0.25000000 0.32716300 1
V V6 1 0.45111600 0.25000000 0.82716300 1
V V7 1 0.45111600 0.75000000 0.67283700 1
O O8 1 0.84499700 0.75000000 0.15360900 1
O O9 1 0.84499700 0.25000000 0.34639100 1
O O10 1 0.15500300 0.25000000 0.84639100 1
O O11 1 0.15500300 0.75000000 0.65360900 1
O O12 1 0.40811800 0.75000000 0.05568300 1
O O13 1 0.40811800 0.25000000 0.44431700 1
O O14 1 0.59188100 0.25000000 0.94431700 1
O O15 1 0.59188100 0.75000000 0.55568300 1
O O16 1 0.45730300 0.00000000 0.25000000 1
O O17 1 0.54269700 0.50000000 0.75000000 1
O O18 1 0.54269700 0.00000000 0.75000000 1
O O19 1 0.45730300 0.50000000 0.25000000 1
|
# generated using pymatgen
data_CsVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61229100
_cell_length_b 5.90076300
_cell_length_c 12.54641300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsVO3
_chemical_formula_sum 'Cs4 V4 O12'
_cell_volume 415.49703847
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08583500 0.75000000 0.59852800 1.0
Cs Cs1 1 0.08583500 0.25000000 0.90147200 1.0
Cs Cs2 1 0.91416500 0.25000000 0.40147200 1.0
Cs Cs3 1 0.91416500 0.75000000 0.09852800 1.0
V V4 1 0.54888400 0.75000000 0.82716300 1.0
V V5 1 0.54888400 0.25000000 0.67283700 1.0
V V6 1 0.45111600 0.25000000 0.17283700 1.0
V V7 1 0.45111600 0.75000000 0.32716300 1.0
O O8 1 0.84499700 0.75000000 0.84639100 1.0
O O9 1 0.84499700 0.25000000 0.65360900 1.0
O O10 1 0.15500300 0.25000000 0.15360900 1.0
O O11 1 0.15500300 0.75000000 0.34639100 1.0
O O12 1 0.40811800 0.75000000 0.94431700 1.0
O O13 1 0.40811800 0.25000000 0.55568300 1.0
O O14 1 0.59188200 0.25000000 0.05568300 1.0
O O15 1 0.59188200 0.75000000 0.44431700 1.0
O O16 1 0.45730300 0.00000000 0.75000000 1.0
O O17 1 0.54269700 0.50000000 0.25000000 1.0
O O18 1 0.54269700 0.00000000 0.25000000 1.0
O O19 1 0.45730300 0.50000000 0.75000000 1.0
|
[
[
0.4817309979849997,
4.42557225,
5.037033519936
],
[
0.48173099798499985,
1.47519075,
1.236172980064
],
[
5.130560002015,
1.47519075,
7.509379480063999
],
[
5.130560002015,
4.42557225,
11.310240019936
],
[
3.080496733244,
4.42557225,
2.168484383681
],
[
3.0804967332440003,
1.47519075,
4.1047221163189995
],
[
2.531794266756,
1.47519075,
10.377928616319
],
[
2.5317942667559996,
4.42557225,
8.441690883681
],
[
4.742369058127,
4.42557225,
1.9272419545170003
],
[
4.742369058127,
1.47519075,
4.3459645454830005
],
[
0.8699219418729999,
1.47519075,
10.619171045483
],
[
0.8699219418729998,
4.42557225,
8.200448454517
],
[
2.2904769783379995,
4.42557225,
0.6986219150790004
],
[
2.290476978338,
1.47519075,
5.574584584921
],
[
3.321808409371,
1.47519075,
11.847791084920999
],
[
3.3218084093709996,
4.42557225,
6.971828415079001
],
[
2.566517511173,
0,
3.13660325
],
[
3.045773488827,
2.9503815,
9.409809749999999
],
[
3.045773488827,
0,
9.409809749999999
],
[
2.566517511173,
2.9503815,
3.1366032500000003
]
] |
[
[
5.612291,
0,
3.436537104516749e-16
],
[
-3.613175260238567e-16,
5.900763,
3.613175260238567e-16
],
[
0,
0,
12.546413
]
] |
[
55,
55,
55,
55,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.418073
| 3.1287
| 0
| 57
| 57
|
[
"Cs",
"O",
"V"
] |
mp-1221317
|
mp-1221317
|
Na2ScIn(SiO3)4
|
# generated using pymatgen
data_Na2ScIn(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80580482
_cell_length_b 6.80580482
_cell_length_c 5.42202543
_cell_angle_alpha 77.35294403
_cell_angle_beta 77.35294403
_cell_angle_gamma 85.13256952
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ScIn(SiO3)4
_chemical_formula_sum 'Na2 Sc1 In1 Si4 O12'
_cell_volume 238.92392478
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30300200 0.69699800 0.50000000 1
Na Na1 1 0.69662900 0.30337100 0.00000000 1
Sc Sc2 1 0.89145500 0.10854500 0.50000000 1
In In3 1 0.10427600 0.89572400 0.00000000 1
Si Si4 1 0.79614200 0.62165500 0.49582900 1
Si Si5 1 0.37834500 0.20385800 0.50417100 1
Si Si6 1 0.20530400 0.37663600 0.00479800 1
Si Si7 1 0.62336400 0.79469600 0.99520200 1
O O8 1 0.88474800 0.39268900 0.56039600 1
O O9 1 0.60731100 0.11525200 0.43960400 1
O O10 1 0.11167800 0.60108500 0.93338400 1
O O11 1 0.39891500 0.88832200 0.06661600 1
O O12 1 0.66215600 0.64082100 0.26799100 1
O O13 1 0.35917900 0.33784400 0.73200900 1
O O14 1 0.34092600 0.35844300 0.23123400 1
O O15 1 0.64155700 0.65907400 0.76876600 1
O O16 1 0.95842800 0.80250700 0.40391900 1
O O17 1 0.19749300 0.04157200 0.59608100 1
O O18 1 0.03830000 0.19920700 0.10631400 1
O O19 1 0.80079300 0.96170000 0.89368600 1
|
# generated using pymatgen
data_Na2ScIn(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02488601
_cell_length_b 9.20747401
_cell_length_c 5.42202543
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.29425439
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ScIn(SiO3)4
_chemical_formula_sum 'Na4 Sc2 In2 Si8 O24'
_cell_volume 477.84784984
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69699800 0.50000000 1.0
Na Na1 1 0.00000000 0.30337100 0.00000000 1.0
Na Na2 1 0.50000000 0.19699800 0.50000000 1.0
Na Na3 1 0.50000000 0.80337100 0.00000000 1.0
Sc Sc4 1 0.00000000 0.10854500 0.50000000 1.0
Sc Sc5 1 0.50000000 0.60854500 0.50000000 1.0
In In6 1 0.00000000 0.89572400 0.00000000 1.0
In In7 1 0.50000000 0.39572400 0.00000000 1.0
Si Si8 1 0.20889850 0.41275650 0.50417100 1.0
Si Si9 1 0.79110150 0.41275650 0.49582900 1.0
Si Si10 1 0.79097000 0.58566600 0.99520200 1.0
Si Si11 1 0.20903000 0.58566600 0.00479800 1.0
Si Si12 1 0.70889850 0.91275650 0.50417100 1.0
Si Si13 1 0.29110150 0.91275650 0.49582900 1.0
Si Si14 1 0.29097000 0.08566600 0.99520200 1.0
Si Si15 1 0.70903000 0.08566600 0.00479800 1.0
O O16 1 0.13871850 0.25397050 0.43960400 1.0
O O17 1 0.86128150 0.25397050 0.56039600 1.0
O O18 1 0.85638150 0.74470350 0.06661600 1.0
O O19 1 0.14361850 0.74470350 0.93338400 1.0
O O20 1 0.15148850 0.48933250 0.73200900 1.0
O O21 1 0.84851150 0.48933250 0.26799100 1.0
O O22 1 0.84968450 0.50875850 0.76876600 1.0
O O23 1 0.15031550 0.50875850 0.23123400 1.0
O O24 1 0.38046750 0.42203950 0.59608100 1.0
O O25 1 0.61953250 0.42203950 0.40391900 1.0
O O26 1 0.61875350 0.58045350 0.89368600 1.0
O O27 1 0.38124650 0.58045350 0.10631400 1.0
O O28 1 0.63871850 0.75397050 0.43960400 1.0
O O29 1 0.36128150 0.75397050 0.56039600 1.0
O O30 1 0.35638150 0.24470350 0.06661600 1.0
O O31 1 0.64361850 0.24470350 0.93338400 1.0
O O32 1 0.65148850 0.98933250 0.73200900 1.0
O O33 1 0.34851150 0.98933250 0.26799100 1.0
O O34 1 0.34968450 0.00875850 0.76876600 1.0
O O35 1 0.65031550 0.00875850 0.23123400 1.0
O O36 1 0.88046750 0.92203950 0.59608100 1.0
O O37 1 0.11953250 0.92203950 0.40391900 1.0
O O38 1 0.11875350 0.08045350 0.89368600 1.0
O O39 1 0.88124650 0.08045350 0.10631400 1.0
|
[
[
3.068702109189626,
2.010625558640922,
5.512170583730591
],
[
6.264058832995397,
4.622609990331638,
3.654094068482093
],
[
3.8911052864002658,
5.9154137839956284,
1.8470919366455507
],
[
5.436205139955757,
0.6919425969229283,
7.343463197090096
],
[
3.1960656472216704,
2.510577907023716,
2.2044162783777366
],
[
3.735832312187428,
5.282946823808097,
5.279225964053162
],
[
6.136282315456368,
4.136446593542749,
6.949951507202668
],
[
0.3123100199864883,
1.3623324918357502,
2.6875651018408613
],
[
3.1744713123992114,
4.029923956421995,
1.6569545501589777
],
[
4.201255163124407,
5.870908250626856,
3.8487449235000915
],
[
0.9099410072846456,
2.6470739292983003,
6.355191501077079
],
[
5.094119835258567,
0.7410599307526057,
5.263400726021884
],
[
4.374650488826673,
2.3833983852485723,
3.375702793553729
],
[
2.3432071115458255,
4.393858051786584,
5.061820429955299
],
[
4.963754882226401,
4.257169594672623,
5.768633158219603
],
[
1.6998043999439847,
2.262277243071712,
2.9108730878868925
],
[
3.429559961266593,
1.3105011632024597,
1.104600234523408
],
[
3.476390747660151,
6.3598254563240575,
6.4946771566139825
],
[
5.847183848466694,
5.313809390633528,
8.068497128070934
],
[
0.615978135057525,
0.25414670165856107,
1.5040891553631386
]
] |
[
[
5.290472322369958,
0,
1.18712356972815
],
[
1.3975681612815987,
6.635684116411516,
0.5774762243686736
],
[
0,
0,
6.805804819999999
]
] |
[
11,
11,
21,
49,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.058055
| 4.2777
| 0.001827
| 5
| 5
|
[
"In",
"Na",
"O",
"Sc",
"Si"
] |
mp-1217925
|
mp-1217925
|
TaNb(Cu3S4)2
|
# generated using pymatgen
data_TaNb(Cu3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83425200
_cell_length_b 7.83425200
_cell_length_c 5.54041700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNb(Cu3S4)2
_chemical_formula_sum 'Ta1 Nb1 Cu6 S8'
_cell_volume 340.04588796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.50000000 0.00000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.24963300 0.75036700 0.00000000 1
Cu Cu3 1 0.75036700 0.24963300 0.00000000 1
Cu Cu4 1 0.24963300 0.24963300 0.00000000 1
Cu Cu5 1 0.75036700 0.75036700 0.00000000 1
Cu Cu6 1 0.00000000 0.00000000 0.50000000 1
Cu Cu7 1 0.50000000 0.50000000 0.50000000 1
S S8 1 0.50000000 0.25876600 0.75876500 1
S S9 1 0.00000000 0.75783000 0.75794800 1
S S10 1 0.50000000 0.74123400 0.75876500 1
S S11 1 0.00000000 0.24217000 0.75794800 1
S S12 1 0.75783000 0.00000000 0.24205200 1
S S13 1 0.25876600 0.50000000 0.24123500 1
S S14 1 0.24217000 0.00000000 0.24205200 1
S S15 1 0.74123400 0.50000000 0.24123500 1
|
# generated using pymatgen
data_TaNb(Cu3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83425200
_cell_length_b 7.83425200
_cell_length_c 5.54041700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNb(Cu3S4)2
_chemical_formula_sum 'Ta1 Nb1 Cu6 S8'
_cell_volume 340.04588796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.75036700 0.24963300 0.00000000 1.0
Cu Cu3 1 0.24963300 0.75036700 0.00000000 1.0
Cu Cu4 1 0.24963300 0.24963300 0.00000000 1.0
Cu Cu5 1 0.75036700 0.75036700 0.00000000 1.0
Cu Cu6 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.50000000 1.0
S S8 1 0.25876600 0.50000000 0.75876500 1.0
S S9 1 0.75783000 0.00000000 0.75794800 1.0
S S10 1 0.74123400 0.50000000 0.75876500 1.0
S S11 1 0.24217000 0.00000000 0.75794800 1.0
S S12 1 0.00000000 0.75783000 0.24205200 1.0
S S13 1 0.50000000 0.25876600 0.24123500 1.0
S S14 1 0.00000000 0.24217000 0.24205200 1.0
S S15 1 0.50000000 0.74123400 0.24123500 1.0
|
[
[
5.540417,
3.917126,
3.9171260000000006
],
[
0,
0,
0
],
[
5.540417,
1.9556878295160003,
5.878564170484001
],
[
5.540417,
5.878564170484,
1.955687829516001
],
[
-1.1975134202741017e-16,
1.9556878295160003,
1.9556878295160003
],
[
5.540417,
5.878564170484,
5.878564170484001
],
[
2.7702085,
0,
1.6962634862478953e-16
],
[
2.7702084999999994,
3.917126,
3.9171260000000006
],
[
4.2038745050049995,
3.917126,
2.027238053032001
],
[
4.199347984316,
4.8483201939591986e-32,
5.93703119316
],
[
4.2038745050049995,
3.917126,
5.807013946968
],
[
4.199347984316,
1.6484653720259936e-32,
1.8972208068400005
],
[
1.3410690156839993,
5.93703119316,
4.456551062317244e-16
],
[
1.3365424949949996,
2.0272380530320007,
3.917126
],
[
1.3410690156839997,
1.8972208068400003,
1.9828806329327337e-16
],
[
1.3365424949949993,
5.8070139469679996,
3.9171260000000006
]
] |
[
[
5.540417,
0,
3.3925269724957906e-16
],
[
-4.797095817756875e-16,
7.834252,
4.797095817756875e-16
],
[
0,
0,
7.834252
]
] |
[
73,
41,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.859071
| 1.7852
| 0
| 115
| 115
|
[
"Cu",
"Nb",
"S",
"Ta"
] |
mp-10200
|
mp-10200
|
ZrBeSi
|
# generated using pymatgen
data_ZrBeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74451961
_cell_length_b 3.74451961
_cell_length_c 7.25462600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999319
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBeSi
_chemical_formula_sum 'Zr2 Be2 Si2'
_cell_volume 88.09229191
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
Be Be2 1 0.66666700 0.33333300 0.75000000 1
Be Be3 1 0.33333300 0.66666700 0.25000000 1
Si Si4 1 0.66666700 0.33333300 0.25000000 1
Si Si5 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_ZrBeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74451961
_cell_length_b 3.74451961
_cell_length_c 7.25462600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBeSi
_chemical_formula_sum 'Zr2 Be2 Si2'
_cell_volume 88.09228565
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1.0
Be Be2 1 0.66666667 0.33333333 0.75000000 1.0
Be Be3 1 0.33333333 0.66666667 0.25000000 1.0
Si Si4 1 0.66666667 0.33333333 0.25000000 1.0
Si Si5 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
0,
0,
3.627313
],
[
0,
0,
0
],
[
-1.3857507717004293e-16,
2.161899330642316,
1.8136565000000004
],
[
1.8722599977175292,
1.0809496653211579,
5.4409695000000005
],
[
-1.3857507717004293e-16,
2.161899330642316,
5.4409695000000005
],
[
1.8722599977175292,
1.0809496653211579,
1.813656500000001
]
] |
[
[
3.744519995435058,
0,
1.0607361843578978e-15
],
[
-1.8722599977175292,
3.242848995963474,
2.2928569773654976e-16
],
[
0,
0,
7.254626
]
] |
[
40,
40,
4,
4,
14,
14
] |
[
1,
1,
1
] | -0.722525
| 0
| 0
| 194
| 194
|
[
"Zr",
"Be",
"Si"
] |
mp-560663
|
mp-560663
|
Rb(CoS)2
|
# generated using pymatgen
data_Rb(CoS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15657003
_cell_length_b 7.15657003
_cell_length_c 7.15657003
_cell_angle_alpha 149.53817528
_cell_angle_beta 149.53817528
_cell_angle_gamma 43.61973644
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(CoS)2
_chemical_formula_sum 'Rb1 Co2 S2'
_cell_volume 93.94477513
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
S S3 1 0.33953500 0.33953500 0.00000000 1
S S4 1 0.66046500 0.66046500 0.00000000 1
|
# generated using pymatgen
data_Rb(CoS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76020200
_cell_length_b 3.76020200
_cell_length_c 13.28863199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(CoS)2
_chemical_formula_sum 'Rb2 Co4 S4'
_cell_volume 187.88955001
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
S S6 1 0.00000000 0.00000000 0.66046500 1.0
S S7 1 0.50000000 0.50000000 0.83953500 1.0
S S8 1 0.50000000 0.50000000 0.16046500 1.0
S S9 1 0.00000000 0.00000000 0.33953500 1.0
|
[
[
0,
0,
0
],
[
2.6538526157271702,
0.9045353214240343,
2.5904431434317075
],
[
0.7053088146588824,
2.713605964272103,
2.590443143261144
],
[
1.1405528762661283,
1.228485601438838,
4.188998230488307
],
[
2.2186085541199243,
2.389655684257299,
0.9918880562045431
]
] |
[
[
3.6281245162613147,
0,
-0.9878418714830114
],
[
-0.2689630858752615,
3.618141285696137,
-0.9878418718241385
],
[
0,
0,
7.156570030000001
]
] |
[
37,
27,
27,
16,
16
] |
[
1,
1,
1
] | -0.814086
| 0
| 0
| 139
| 139
|
[
"Rb",
"Co",
"S"
] |
mp-1113462
|
mp-1113462
|
Cs2NdAgF6
|
# generated using pymatgen
data_Cs2NdAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76866370
_cell_length_b 6.76866370
_cell_length_c 6.76866370
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NdAgF6
_chemical_formula_sum 'Cs2 Nd1 Ag1 F6'
_cell_volume 219.27736916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.73865400 0.26134600 0.26134600 1
F F5 1 0.26134600 0.26134600 0.73865400 1
F F6 1 0.26134600 0.73865400 0.73865400 1
F F7 1 0.26134600 0.73865400 0.26134600 1
F F8 1 0.73865400 0.26134600 0.73865400 1
F F9 1 0.73865400 0.73865400 0.26134600 1
|
# generated using pymatgen
data_Cs2NdAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57233600
_cell_length_b 9.57233600
_cell_length_c 9.57233600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NdAgF6
_chemical_formula_sum 'Cs8 Nd4 Ag4 F24'
_cell_volume 877.10947767
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd8 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd9 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd10 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd11 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.26134600 0.00000000 1.0
F F17 1 0.76134600 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.73865400 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.76134600 1.0
F F20 1 0.00000000 0.50000000 0.23865400 1.0
F F21 1 0.73865400 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.76134600 0.50000000 1.0
F F23 1 0.76134600 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.23865400 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.26134600 1.0
F F26 1 0.00000000 0.00000000 0.73865400 1.0
F F27 1 0.73865400 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.26134600 0.50000000 1.0
F F29 1 0.26134600 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.73865400 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.26134600 1.0
F F32 1 0.50000000 0.50000000 0.73865400 1.0
F F33 1 0.23865400 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.76134600 0.00000000 1.0
F F35 1 0.26134600 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.23865400 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.76134600 1.0
F F38 1 0.50000000 0.00000000 0.23865400 1.0
F F39 1 0.23865400 0.50000000 0.00000000 1.0
|
[
[
1.9539449046245245,
1.3816476921249035,
3.3843318500000024
],
[
5.8618347138735745,
4.144943076374709,
10.152995550000002
],
[
3.90788980924905,
2.7632953842498056,
6.768663700000002
],
[
0,
0,
0
],
[
2.9752562747125277,
4.082238377515312,
5.153295033340202
],
[
2.0426227401760055,
1.4443523909842992,
6.768663700000002
],
[
4.840523343785573,
1.4443523909843,
8.384032366659802
],
[
2.9752562747125277,
4.082238377515312,
8.384032366659802
],
[
4.8405233437855735,
1.4443523909842986,
5.153295033340203
],
[
5.773156878322094,
4.082238377515312,
6.768663700000002
]
] |
[
[
5.861834713873574,
0,
3.3843318500000015
],
[
1.953944904624524,
5.526590768499611,
3.3843318500000006
],
[
0,
0,
6.7686637
]
] |
[
55,
55,
60,
47,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.164763
| 3.3433
| 0.019955
| 225
| 225
|
[
"Ag",
"Cs",
"F",
"Nd"
] |
mp-866024
|
mp-866024
|
Be2RhAu
|
# generated using pymatgen
data_Be2RhAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05217865
_cell_length_b 4.05217865
_cell_length_c 4.05217865
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2RhAu
_chemical_formula_sum 'Be2 Rh1 Au1'
_cell_volume 47.04903858
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Be Be1 1 0.25000000 0.25000000 0.25000000 1
Rh Rh2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Be2RhAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73064600
_cell_length_b 5.73064600
_cell_length_c 5.73064600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2RhAu
_chemical_formula_sum 'Be8 Rh4 Au4'
_cell_volume 188.19615473
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.25000000 1.0
Be Be1 1 0.75000000 0.25000000 0.75000000 1.0
Be Be2 1 0.75000000 0.75000000 0.75000000 1.0
Be Be3 1 0.75000000 0.75000000 0.25000000 1.0
Be Be4 1 0.25000000 0.25000000 0.75000000 1.0
Be Be5 1 0.25000000 0.25000000 0.25000000 1.0
Be Be6 1 0.25000000 0.75000000 0.25000000 1.0
Be Be7 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh9 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh10 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.1697632171909773,
0.8271475032583322,
2.026089325000001
],
[
3.5092896515729315,
2.481442509774997,
6.078267975000001
],
[
0,
0,
0
],
[
2.3395264343819546,
1.6542950065166648,
4.052178650000001
]
] |
[
[
3.5092896515729315,
0,
2.0260893250000005
],
[
1.1697632171909773,
3.308590013033329,
2.0260893250000005
],
[
0,
0,
4.05217865
]
] |
[
4,
4,
45,
79
] |
[
1,
1,
1
] | -0.414463
| 0
| 0
| 225
| 225
|
[
"Be",
"Rh",
"Au"
] |
mp-927
|
mp-927
|
CuP2
|
# generated using pymatgen
data_CuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82006700
_cell_length_b 5.80453100
_cell_length_c 7.53438026
_cell_angle_alpha 67.32145403
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuP2
_chemical_formula_sum 'Cu4 P8'
_cell_volume 194.50019477
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.96239500 0.14604300 0.08182700 1
Cu Cu1 1 0.46239500 0.85395700 0.41817300 1
Cu Cu2 1 0.03760500 0.85395700 0.91817300 1
Cu Cu3 1 0.53760500 0.14604300 0.58182700 1
P P4 1 0.61563400 0.40628800 0.91983200 1
P P5 1 0.11563400 0.59371200 0.58016800 1
P P6 1 0.38436600 0.59371200 0.08016800 1
P P7 1 0.88436600 0.40628800 0.41983200 1
P P8 1 0.22243700 0.24603700 0.30126400 1
P P9 1 0.72243700 0.75396300 0.19873600 1
P P10 1 0.77756300 0.75396300 0.69873600 1
P P11 1 0.27756300 0.24603700 0.80126400 1
|
# generated using pymatgen
data_CuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80453100
_cell_length_b 4.82006700
_cell_length_c 7.53438026
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.67854597
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuP2
_chemical_formula_sum 'Cu4 P8'
_cell_volume 194.50019479
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14604300 0.03760500 0.91817300 1.0
Cu Cu1 1 0.85395700 0.53760500 0.58182700 1.0
Cu Cu2 1 0.85395700 0.96239500 0.08182700 1.0
Cu Cu3 1 0.14604300 0.46239500 0.41817300 1.0
P P4 1 0.40628800 0.38436600 0.08016800 1.0
P P5 1 0.59371200 0.88436600 0.41983200 1.0
P P6 1 0.59371200 0.61563400 0.91983200 1.0
P P7 1 0.40628800 0.11563400 0.58016800 1.0
P P8 1 0.24603700 0.77756300 0.69873600 1.0
P P9 1 0.75396300 0.27756300 0.80126400 1.0
P P10 1 0.75396300 0.22243700 0.30126400 1.0
P P11 1 0.24603700 0.72243700 0.19873600 1.0
|
[
[
4.638808380465,
1.2207487032162163,
0.10717891912564298
],
[
2.228774880465,
1.4578590626507613,
2.5417419766744827
],
[
0.18125861953499975,
4.136466828517739,
5.190662872474609
],
[
2.5912921195349994,
3.8993564690831937,
2.7560998149257685
],
[
2.9673971274779993,
1.7470951292090775,
6.199751506042877
],
[
0.5573636274779998,
0.9315126366578992,
3.9814735051637133
],
[
1.8526698725219997,
3.610120402524878,
-0.9019097144426261
],
[
4.262703372522,
4.425702895076055,
1.3163682864365376
],
[
1.072161243279,
2.9320094177335254,
1.0462886027423481
],
[
3.482194743278999,
5.103813879867408,
-0.6318300307484371
],
[
3.7479057567209995,
2.4252061140004297,
4.251553188857903
],
[
1.337872256721,
0.25340165186654806,
5.929671822348689
]
] |
[
[
4.820067,
0,
2.9514398116128926e-16
],
[
-3.2803484266402375e-16,
5.357215531733956,
-2.2344623238062145
],
[
0,
0,
7.532304115406466
]
] |
[
29,
29,
29,
29,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.11218
| 0.9645
| 0
| 14
| 14
|
[
"Cu",
"P"
] |
mp-19740
|
mp-19740
|
YInPt
|
# generated using pymatgen
data_YInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73064169
_cell_length_b 7.73064169
_cell_length_c 3.85782100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999734
_symmetry_Int_Tables_number 1
_chemical_formula_structural YInPt
_chemical_formula_sum 'Y3 In3 Pt3'
_cell_volume 199.66585628
_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
Y Y0 1 0.40684900 0.00000000 0.50000000 1
Y Y1 1 0.00000000 0.40684900 0.50000000 1
Y Y2 1 0.59315100 0.59315100 0.50000000 1
In In3 1 0.73956400 0.00000000 0.00000000 1
In In4 1 0.26043600 0.26043600 0.00000000 1
In In5 1 0.00000000 0.73956400 0.00000000 1
Pt Pt6 1 0.00000000 0.00000000 0.50000000 1
Pt Pt7 1 0.66666700 0.33333300 0.00000000 1
Pt Pt8 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_YInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73064169
_cell_length_b 7.73064169
_cell_length_c 3.85782100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YInPt
_chemical_formula_sum 'Y3 In3 Pt3'
_cell_volume 199.66585099
_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
Y Y0 1 0.40684900 0.00000000 0.50000000 1.0
Y Y1 1 0.00000000 0.40684900 0.50000000 1.0
Y Y2 1 0.59315100 0.59315100 0.50000000 1.0
In In3 1 0.73956400 0.00000000 0.00000000 1.0
In In4 1 0.26043600 0.26043600 0.00000000 1.0
In In5 1 0.00000000 0.73956400 0.00000000 1.0
Pt Pt6 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt7 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt8 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
1.9289105000000015,
3.971105771206339,
2.292718740171001
],
[
1.9289105000000026,
6.694932270545508,
-0.7201173148824911
],
[
1.928910500000001,
2.7238264993391694,
-1.5726020469231128
],
[
6.675497669981828e-16,
1.74360138081179,
1.0066686186404044
],
[
1.895651046246464e-15,
4.951330889733718,
4.8719893147191335
],
[
2.5632008132446462e-15,
6.694932270545507,
1.85198313500586
],
[
1.9289105,
0,
1.1811170348333602e-16
],
[
8.544002710815493e-16,
2.2316440901818373,
3.8653207413942328
],
[
1.708800542163098e-15,
4.463288180363673,
-2.0721153401531165e-7
]
] |
[
[
3.857821,
0,
2.3622340696667205e-16
],
[
2.5632008132446466e-15,
6.694932270545508,
-3.865321155817301
],
[
0,
0,
7.73064169
]
] |
[
39,
39,
39,
49,
49,
49,
78,
78,
78
] |
[
1,
1,
1
] | -0.994191
| 0
| 0
| 189
| 189
|
[
"Y",
"In",
"Pt"
] |
mp-18773
|
mp-18773
|
WO3
|
# generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40736100
_cell_length_b 5.40736100
_cell_length_c 7.81784500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W4 O12'
_cell_volume 228.59029310
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.23028100 1
W W1 1 0.00000000 0.50000000 0.73028100 1
W W2 1 0.50000000 0.00000000 0.26971900 1
W W3 1 0.50000000 0.00000000 0.76971900 1
O O4 1 0.27945600 0.27945600 0.75000000 1
O O5 1 0.77945600 0.77945600 0.25000000 1
O O6 1 0.27945600 0.72054400 0.25000000 1
O O7 1 0.22054400 0.22054400 0.25000000 1
O O8 1 0.77945600 0.22054400 0.75000000 1
O O9 1 0.72054400 0.72054400 0.75000000 1
O O10 1 0.22054400 0.77945600 0.75000000 1
O O11 1 0.72054400 0.27945600 0.25000000 1
O O12 1 0.00000000 0.50000000 0.99544200 1
O O13 1 0.50000000 0.00000000 0.50455800 1
O O14 1 0.00000000 0.50000000 0.49544200 1
O O15 1 0.50000000 0.00000000 0.00455800 1
|
# generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40736100
_cell_length_b 5.40736100
_cell_length_c 7.81784500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W4 O12'
_cell_volume 228.59029310
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.23028100 1.0
W W1 1 0.00000000 0.50000000 0.73028100 1.0
W W2 1 0.50000000 0.00000000 0.26971900 1.0
W W3 1 0.50000000 0.00000000 0.76971900 1.0
O O4 1 0.27945600 0.27945600 0.75000000 1.0
O O5 1 0.77945600 0.77945600 0.25000000 1.0
O O6 1 0.27945600 0.72054400 0.25000000 1.0
O O7 1 0.22054400 0.22054400 0.25000000 1.0
O O8 1 0.77945600 0.22054400 0.75000000 1.0
O O9 1 0.72054400 0.72054400 0.75000000 1.0
O O10 1 0.22054400 0.77945600 0.75000000 1.0
O O11 1 0.72054400 0.27945600 0.25000000 1.0
O O12 1 0.00000000 0.50000000 0.99544200 1.0
O O13 1 0.50000000 0.00000000 0.50455800 1.0
O O14 1 0.00000000 0.50000000 0.49544200 1.0
O O15 1 0.50000000 0.00000000 0.00455800 1.0
|
[
[
-1.6555268351210576e-16,
2.7036805,
1.8003011644450002
],
[
-1.6555268351210576e-16,
2.7036805,
5.709223664445
],
[
2.7036805,
0,
2.108621335555
],
[
2.7036805,
0,
6.017543835555001
],
[
1.5111194756159998,
1.5111194756159998,
5.863383750000001
],
[
4.214799975616,
4.214799975616,
1.9544612500000005
],
[
1.5111194756159996,
3.8962415243839996,
1.9544612500000003
],
[
1.192561024384,
1.192561024384,
1.9544612500000003
],
[
4.214799975616,
1.192561024384,
5.863383750000001
],
[
3.896241524383999,
3.8962415243839996,
5.863383750000001
],
[
1.1925610243839997,
4.214799975616,
5.863383750000001
],
[
3.8962415243839996,
1.5111194756159998,
1.9544612500000003
],
[
-1.6555268351210576e-16,
2.7036805,
7.782211262490001
],
[
2.7036805,
0,
3.94455623751
],
[
-1.6555268351210576e-16,
2.7036805,
3.87328876249
],
[
2.7036805,
0,
0.03563373751000017
]
] |
[
[
5.407361,
0,
3.3110536702421153e-16
],
[
-3.3110536702421153e-16,
5.407361,
3.3110536702421153e-16
],
[
0,
0,
7.817845
]
] |
[
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.18486
| 1.3385
| 0.000088
| 130
| 130
|
[
"W",
"O"
] |
mp-28704
|
mp-28704
|
Cr4As3
|
# generated using pymatgen
data_Cr4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75026040
_cell_length_b 6.75026040
_cell_length_c 9.32520323
_cell_angle_alpha 76.84934701
_cell_angle_beta 76.84934701
_cell_angle_gamma 30.68857434
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4As3
_chemical_formula_sum 'Cr8 As6'
_cell_volume 210.74150865
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.50000000 1
Cr Cr1 1 0.35236700 0.35236700 0.94637800 1
Cr Cr2 1 0.64763300 0.64763300 0.05362200 1
Cr Cr3 1 0.78257300 0.78257300 0.66605700 1
Cr Cr4 1 0.21742700 0.21742700 0.33394300 1
Cr Cr5 1 0.56665700 0.56665700 0.79731900 1
Cr Cr6 1 0.43334300 0.43334300 0.20268100 1
Cr Cr7 1 0.00000000 0.00000000 0.00000000 1
As As8 1 0.93802500 0.93802500 0.77124600 1
As As9 1 0.06197500 0.06197500 0.22875400 1
As As10 1 0.63951100 0.63951100 0.52008900 1
As As11 1 0.36048900 0.36048900 0.47991100 1
As As12 1 0.18905000 0.18905000 0.85023800 1
As As13 1 0.81095000 0.81095000 0.14976200 1
|
# generated using pymatgen
data_Cr4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.01927000
_cell_length_b 3.57248800
_cell_length_c 9.32520323
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.64598662
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4As3
_chemical_formula_sum 'Cr16 As12'
_cell_volume 421.48301760
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.50000000 1.0
Cr Cr1 1 0.85236700 0.50000000 0.05362200 1.0
Cr Cr2 1 0.64763300 0.00000000 0.94637800 1.0
Cr Cr3 1 0.78257300 0.00000000 0.33394300 1.0
Cr Cr4 1 0.71742700 0.50000000 0.66605700 1.0
Cr Cr5 1 0.56665700 0.00000000 0.20268100 1.0
Cr Cr6 1 0.93334300 0.50000000 0.79731900 1.0
Cr Cr7 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr8 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr9 1 0.35236700 0.00000000 0.05362200 1.0
Cr Cr10 1 0.14763300 0.50000000 0.94637800 1.0
Cr Cr11 1 0.28257300 0.50000000 0.33394300 1.0
Cr Cr12 1 0.21742700 0.00000000 0.66605700 1.0
Cr Cr13 1 0.06665700 0.50000000 0.20268100 1.0
Cr Cr14 1 0.43334300 0.00000000 0.79731900 1.0
Cr Cr15 1 0.50000000 0.50000000 0.00000000 1.0
As As16 1 0.93802500 0.00000000 0.22875400 1.0
As As17 1 0.56197500 0.50000000 0.77124600 1.0
As As18 1 0.63951100 0.00000000 0.47991100 1.0
As As19 1 0.86048900 0.50000000 0.52008900 1.0
As As20 1 0.68905000 0.50000000 0.14976200 1.0
As As21 1 0.81095000 0.00000000 0.85023800 1.0
As As22 1 0.43802500 0.50000000 0.22875400 1.0
As As23 1 0.06197500 0.00000000 0.77124600 1.0
As As24 1 0.13951100 0.50000000 0.47991100 1.0
As As25 1 0.36048900 0.00000000 0.52008900 1.0
As As26 1 0.18905000 0.00000000 0.14976200 1.0
As As27 1 0.31095000 0.50000000 0.85023800 1.0
|
[
[
0,
0,
4.662601615
],
[
1.7862440004184108,
1.8678175060600093,
8.371707376987828
],
[
7.83212498566462e-17,
4.458063245736708,
-0.5822712363686282
],
[
6.739451538105036e-17,
2.7508345484418104,
5.543282425878512
],
[
1.786244000418411,
3.5750462033549075,
2.2461537147406885
],
[
5.697853527524078e-16,
5.482552285251691,
6.104133878513283
],
[
1.7862440004184112,
0.8433284665450287,
1.6853022621059177
],
[
0,
0,
0
],
[
1.8606477423532176e-17,
0.7840929191852032,
7.001667359595831
],
[
1.786244000418411,
5.541787832611515,
0.7877687810233707
],
[
-3.31108773806355e-16,
4.560820852668893,
3.74268133811988
],
[
1.7862440004184112,
1.7650598991278237,
4.046754802499321
],
[
1.786244000418411,
3.9340652395423783,
6.973548590982821
],
[
4.733761768767311e-16,
2.391815512254341,
0.8158875496363797
]
] |
[
[
3.572488000836822,
0,
2.1875179976085704e-16
],
[
-1.7862440004184108,
6.325880751796718,
-1.5357670893807998
],
[
0,
0,
9.32520323
]
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.108696
| 0
| 0.055116
| 12
| 12
|
[
"As",
"Cr"
] |
mp-1215888
|
mp-1215888
|
YTmTe2
|
# generated using pymatgen
data_YTmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32818500
_cell_length_b 4.32818500
_cell_length_c 6.14890400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTmTe2
_chemical_formula_sum 'Y1 Tm1 Te2'
_cell_volume 115.18855860
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.00000000 1
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_YTmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32818500
_cell_length_b 4.32818500
_cell_length_c 6.14890400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTmTe2
_chemical_formula_sum 'Y1 Tm1 Te2'
_cell_volume 115.18855860
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1.0
Te Te2 1 0.00000000 0.00000000 0.00000000 1.0
Te Te3 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.1640925,
2.1640925,
2.6502489531837935e-16
],
[
0,
0,
3.074452
],
[
0,
0,
0
],
[
2.1640925,
2.1640925,
3.0744520000000004
]
] |
[
[
4.328185,
0,
2.6502489531837935e-16
],
[
-2.6502489531837935e-16,
4.328185,
2.6502489531837935e-16
],
[
0,
0,
6.148904
]
] |
[
39,
69,
52,
52
] |
[
1,
1,
1
] | -1.445147
| 0
| 0.02516
| 123
| 123
|
[
"Te",
"Tm",
"Y"
] |
mp-1069603
|
mp-1069603
|
LaAl3Au
|
# generated using pymatgen
data_LaAl3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30350996
_cell_length_b 6.30350996
_cell_length_c 6.30350996
_cell_angle_alpha 139.37949868
_cell_angle_beta 139.37949868
_cell_angle_gamma 58.79666454
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl3Au
_chemical_formula_sum 'La1 Al3 Au1'
_cell_volume 105.16156354
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98854400 0.98854400 0.00000000 1
Al Al1 1 0.39829200 0.39829200 0.00000000 1
Al Al2 1 0.25088100 0.75088100 0.50000000 1
Al Al3 1 0.75088100 0.25088100 0.50000000 1
Au Au4 1 0.62740100 0.62740100 0.00000000 1
|
# generated using pymatgen
data_LaAl3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37594000
_cell_length_b 4.37594000
_cell_length_c 10.98359001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl3Au
_chemical_formula_sum 'La2 Al6 Au2'
_cell_volume 210.32312751
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.48854400 1.0
La La1 1 0.00000000 0.00000000 0.98854400 1.0
Al Al2 1 0.00000000 0.00000000 0.39829200 1.0
Al Al3 1 0.00000000 0.50000000 0.25088100 1.0
Al Al4 1 0.50000000 0.00000000 0.25088100 1.0
Al Al5 1 0.50000000 0.50000000 0.89829200 1.0
Al Al6 1 0.50000000 0.00000000 0.75088100 1.0
Al Al7 1 0.00000000 0.50000000 0.75088100 1.0
Au Au8 1 0.50000000 0.50000000 0.12740100 1.0
Au Au9 1 0.00000000 0.00000000 0.62740100 1.0
|
[
[
3.5011317132100883,
4.018616611449825,
3.1560773942369282
],
[
1.4106329635482815,
1.6191316192375593,
3.8113406853855114
],
[
0.607462346247889,
3.0524719788113184,
1.6412816207190324
],
[
2.9404836301464488,
1.0198782796690318,
1.6412816210353594
],
[
2.2220695669588024,
2.5505026388711394,
-0.2997766252818668
]
] |
[
[
4.103874029557877,
0,
-1.5189038347985255
],
[
-0.5621685382392427,
4.065187398284572,
-1.5189038354311788
],
[
0,
0,
6.30350996
]
] |
[
57,
13,
13,
13,
79
] |
[
1,
1,
1
] | -0.658235
| 0
| 0
| 107
| 107
|
[
"Al",
"Au",
"La"
] |
mp-1189580
|
mp-1189580
|
CeGe2Pt
|
# generated using pymatgen
data_CeGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43395500
_cell_length_b 8.79163200
_cell_length_c 9.67347224
_cell_angle_alpha 117.02760058
_cell_angle_beta 103.24886444
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGe2Pt
_chemical_formula_sum 'Ce4 Ge8 Pt4'
_cell_volume 324.59816559
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25484800 0.00000000 1
Ce Ce1 1 0.00000000 0.74515200 0.00000000 1
Ce Ce2 1 0.79619300 0.29619300 0.59238600 1
Ce Ce3 1 0.20380700 0.70380700 0.40761400 1
Ge Ge4 1 0.42682500 0.92682500 0.85364900 1
Ge Ge5 1 0.57317500 0.07317500 0.14635100 1
Ge Ge6 1 0.42620200 0.42620200 0.85240500 1
Ge Ge7 1 0.57379800 0.57379800 0.14759500 1
Ge Ge8 1 0.19725100 0.04671500 0.39450200 1
Ge Ge9 1 0.80274900 0.95328500 0.60549800 1
Ge Ge10 1 0.19725100 0.34778700 0.39450200 1
Ge Ge11 1 0.80274900 0.65221300 0.60549800 1
Pt Pt12 1 0.35111600 0.10006800 0.70223300 1
Pt Pt13 1 0.64888400 0.89993200 0.29776700 1
Pt Pt14 1 0.35111600 0.60216500 0.70223300 1
Pt Pt15 1 0.64888400 0.39783500 0.29776700 1
|
# generated using pymatgen
data_CeGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43395500
_cell_length_b 8.79163200
_cell_length_c 16.65387400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGe2Pt
_chemical_formula_sum 'Ce8 Ge16 Pt8'
_cell_volume 649.19633134
_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
Ce Ce0 1 0.00000000 0.25484800 0.00000000 1.0
Ce Ce1 1 0.00000000 0.74515200 0.00000000 1.0
Ce Ce2 1 0.50000000 0.00000000 0.29619300 1.0
Ce Ce3 1 0.00000000 0.50000000 0.20380700 1.0
Ce Ce4 1 0.50000000 0.75484800 0.50000000 1.0
Ce Ce5 1 0.50000000 0.24515200 0.50000000 1.0
Ce Ce6 1 0.00000000 0.50000000 0.79619300 1.0
Ce Ce7 1 0.50000000 0.00000000 0.70380700 1.0
Ge Ge8 1 0.00000000 0.50000000 0.42682450 1.0
Ge Ge9 1 0.50000000 0.00000000 0.07317550 1.0
Ge Ge10 1 0.00000000 0.00000000 0.42620250 1.0
Ge Ge11 1 0.50000000 0.50000000 0.07379750 1.0
Ge Ge12 1 0.00000000 0.84946400 0.19725100 1.0
Ge Ge13 1 0.50000000 0.65053600 0.30274900 1.0
Ge Ge14 1 0.00000000 0.15053600 0.19725100 1.0
Ge Ge15 1 0.50000000 0.34946400 0.30274900 1.0
Ge Ge16 1 0.50000000 0.00000000 0.92682450 1.0
Ge Ge17 1 0.00000000 0.50000000 0.57317550 1.0
Ge Ge18 1 0.50000000 0.50000000 0.92620250 1.0
Ge Ge19 1 0.00000000 0.00000000 0.57379750 1.0
Ge Ge20 1 0.50000000 0.34946400 0.69725100 1.0
Ge Ge21 1 0.00000000 0.15053600 0.80274900 1.0
Ge Ge22 1 0.50000000 0.65053600 0.69725100 1.0
Ge Ge23 1 0.00000000 0.84946400 0.80274900 1.0
Pt Pt24 1 0.00000000 0.74895150 0.35111650 1.0
Pt Pt25 1 0.50000000 0.75104850 0.14888350 1.0
Pt Pt26 1 0.00000000 0.25104850 0.35111650 1.0
Pt Pt27 1 0.50000000 0.24895150 0.14888350 1.0
Pt Pt28 1 0.50000000 0.24895150 0.85111650 1.0
Pt Pt29 1 0.00000000 0.25104850 0.64888350 1.0
Pt Pt30 1 0.50000000 0.75104850 0.85111650 1.0
Pt Pt31 1 0.00000000 0.74895150 0.64888350 1.0
|
[
[
4.076220930462694,
1.9813878964750353,
7.639152745980048
],
[
3.6150236509292557,
5.793395097603926,
5.680343915878337
],
[
0.2175930268117583,
5.471946694713732,
0.9241657574349247
],
[
3.1577115839005345,
2.3028362993652296,
3.7380373463477334
],
[
2.40495695959334,
0.5689275203747228,
0.540929381138336
],
[
0.9703476511189523,
7.205855473704239,
4.121273722644321
],
[
1.9367439756528522,
4.461147157653528,
-1.447696077033231
],
[
1.4385606350594409,
3.313635836425436,
6.109899180815889
],
[
2.8511218854927294,
5.0708145409172225,
2.4358817433757793
],
[
0.5241827252195632,
2.7039684531617407,
2.2263213604068777
],
[
2.5679229163966357,
7.411584006510563,
1.2330718701208558
],
[
0.8073816943156568,
0.3631989875684002,
3.429131233661802
],
[
2.4263267235018824,
3.093080792449405,
0.6316719101224563
],
[
0.9489778872104109,
4.681702201629557,
4.0305311936602015
],
[
1.954036531168349,
6.996776009427468,
-1.3742510217067336
],
[
1.4212680795439445,
0.7780069846514936,
6.036454125489391
]
] |
[
[
4.315939970679657,
0,
-1.016178680899518
],
[
-0.9406353599673636,
7.7747829940789615,
-3.995090454293073
],
[
0,
0,
9.673472238975247
]
] |
[
58,
58,
58,
58,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.865437
| 0
| 0
| 71
| 71
|
[
"Ce",
"Ge",
"Pt"
] |
mp-1189345
|
mp-1189345
|
V5As3C
|
# generated using pymatgen
data_V5As3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14565186
_cell_length_b 7.14565186
_cell_length_c 5.24466000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999873
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5As3C
_chemical_formula_sum 'V10 As6 C2'
_cell_volume 231.91651875
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.50000000 1
V V1 1 0.33333300 0.66666700 0.50000000 1
V V2 1 0.33333300 0.66666700 0.00000000 1
V V3 1 0.66666700 0.33333300 0.00000000 1
V V4 1 0.77728800 0.77728800 0.25000000 1
V V5 1 0.22271200 0.00000000 0.25000000 1
V V6 1 0.00000000 0.22271200 0.25000000 1
V V7 1 0.22271200 0.22271200 0.75000000 1
V V8 1 0.77728800 0.00000000 0.75000000 1
V V9 1 0.00000000 0.77728800 0.75000000 1
As As10 1 0.40224300 0.40224300 0.25000000 1
As As11 1 0.59775700 0.00000000 0.25000000 1
As As12 1 0.00000000 0.59775700 0.25000000 1
As As13 1 0.59775700 0.59775700 0.75000000 1
As As14 1 0.40224300 0.00000000 0.75000000 1
As As15 1 0.00000000 0.40224300 0.75000000 1
C C16 1 0.00000000 0.00000000 0.50000000 1
C C17 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_V5As3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14565186
_cell_length_b 7.14565186
_cell_length_c 5.24466000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5As3C
_chemical_formula_sum 'V10 As6 C2'
_cell_volume 231.91651561
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.50000000 1.0
V V1 1 0.33333333 0.66666667 0.50000000 1.0
V V2 1 0.33333333 0.66666667 0.00000000 1.0
V V3 1 0.66666667 0.33333333 0.00000000 1.0
V V4 1 0.77728800 0.77728800 0.25000000 1.0
V V5 1 0.22271200 0.00000000 0.25000000 1.0
V V6 1 0.00000000 0.22271200 0.25000000 1.0
V V7 1 0.22271200 0.22271200 0.75000000 1.0
V V8 1 0.77728800 0.00000000 0.75000000 1.0
V V9 1 0.00000000 0.77728800 0.75000000 1.0
As As10 1 0.40224300 0.40224300 0.25000000 1.0
As As11 1 0.59775700 0.00000000 0.25000000 1.0
As As12 1 0.00000000 0.59775700 0.25000000 1.0
As As13 1 0.59775700 0.59775700 0.75000000 1.0
As As14 1 0.40224300 0.00000000 0.75000000 1.0
As As15 1 0.00000000 0.40224300 0.75000000 1.0
C C16 1 0.00000000 0.00000000 0.50000000 1.0
C C17 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.6223300000000007,
2.0627720388512154,
3.5728258842772522
],
[
2.6223300000000016,
4.125544077702431,
-9.144549486427755e-8
],
[
1.5794928921934976e-15,
4.125544077702431,
-9.144549530836676e-8
],
[
5.2446600000000005,
2.0627720388512154,
3.5728258842772527
],
[
3.933495,
1.3782122589498962,
-0.7957112390711734
],
[
3.9334950000000015,
4.81010385760375,
2.7771146148586117
],
[
3.9334949999999997,
4.742066765065818e-17,
1.5914224170443203
],
[
1.3111650000000024,
4.81010385760375,
-2.777114828097068
],
[
1.3111650000000004,
1.3782122589498955,
0.7957111779731466
],
[
1.311165,
6.553692487388008e-16,
5.55422944295568
],
[
3.933495000000001,
3.699109276882757,
5.009970068567713
],
[
3.9334950000000006,
2.4892068396708873,
1.4371441653860246
],
[
3.933495000000002,
6.188316116553645,
0.6985373517097783
],
[
1.3111650000000015,
2.4892068396708873,
5.708507584264044
],
[
1.311165000000002,
3.699109276882757,
2.135681627445733
],
[
1.3111650000000006,
7.577950520635242e-17,
2.8742884411219802
],
[
2.62233,
0,
1.6057140204040393e-16
],
[
0,
0,
0
]
] |
[
[
5.24466,
0,
3.2114280408080785e-16
],
[
2.369239338290246e-15,
6.188316116553645,
-3.572826067168242
],
[
0,
0,
7.14565186
]
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
33,
33,
33,
33,
33,
33,
6,
6
] |
[
1,
1,
1
] | -0.439901
| 0
| 0.068756
| 193
| 193
|
[
"As",
"C",
"V"
] |
mp-1219643
|
mp-1219643
|
Rb3Br2Cl
|
# generated using pymatgen
data_Rb3Br2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93482186
_cell_length_b 10.93482186
_cell_length_c 10.93482186
_cell_angle_alpha 154.14981520
_cell_angle_beta 154.14981520
_cell_angle_gamma 36.88188768
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Br2Cl
_chemical_formula_sum 'Rb3 Br2 Cl1'
_cell_volume 248.22403942
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66475400 0.66475400 0.00000000 1
Rb Rb1 1 0.00000000 0.00000000 0.00000000 1
Rb Rb2 1 0.33524600 0.33524600 0.00000000 1
Br Br3 1 0.83331600 0.83331600 0.00000000 1
Br Br4 1 0.16668400 0.16668400 0.00000000 1
Cl Cl5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Rb3Br2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89173600
_cell_length_b 4.89173600
_cell_length_c 20.74664200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Br2Cl
_chemical_formula_sum 'Rb6 Br4 Cl2'
_cell_volume 496.44807892
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.83524600 1.0
Rb Rb1 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb2 1 0.00000000 0.00000000 0.66475400 1.0
Rb Rb3 1 0.00000000 0.00000000 0.33524600 1.0
Rb Rb4 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb5 1 0.50000000 0.50000000 0.16475400 1.0
Br Br6 1 0.50000000 0.50000000 0.66668400 1.0
Br Br7 1 0.00000000 0.00000000 0.83331600 1.0
Br Br8 1 0.00000000 0.00000000 0.16668400 1.0
Br Br9 1 0.50000000 0.50000000 0.33331600 1.0
Cl Cl10 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl11 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
3.002489886376539,
3.1650126373094642,
2.1484051533031057
],
[
0,
0,
0
],
[
1.5142033360433926,
1.5961661405684637,
6.598079174103222
],
[
3.7638327293340885,
3.9675664544661227,
5.4659254868646885
],
[
0.752860493085844,
0.7936123234118047,
3.2805588405416364
],
[
2.2583466112099657,
2.380589388938964,
-1.0941687662968356
]
] |
[
[
4.767795697131853,
0,
-1.0941687658701662
],
[
-0.2511024747119209,
4.761178777877928,
-1.094168766723505
],
[
0,
0,
10.93482186
]
] |
[
37,
37,
37,
35,
35,
17
] |
[
1,
1,
1
] | -2.095135
| 4.3979
| 0.005549
| 139
| 139
|
[
"Br",
"Cl",
"Rb"
] |
mp-1025911
|
mp-1025911
|
Mo2WS6
|
# generated using pymatgen
data_Mo2WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18781185
_cell_length_b 3.18781185
_cell_length_c 29.10874500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999686
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo2WS6
_chemical_formula_sum 'Mo2 W1 S6'
_cell_volume 256.17661813
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76867100 1
Mo Mo1 1 0.33333300 0.66666700 0.23132900 1
W W2 1 0.66666700 0.33333300 0.00000000 1
S S3 1 0.33333300 0.66666700 0.05405900 1
S S4 1 0.66666700 0.33333300 0.71480900 1
S S5 1 0.66666700 0.33333300 0.17748800 1
S S6 1 0.66666700 0.33333300 0.82251200 1
S S7 1 0.66666700 0.33333300 0.28519100 1
S S8 1 0.33333300 0.66666700 0.94594100 1
|
# generated using pymatgen
data_Mo2WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18781185
_cell_length_b 3.18781185
_cell_length_c 29.10874500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo2WS6
_chemical_formula_sum 'Mo2 W1 S6'
_cell_volume 256.17661021
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76867100 1.0
Mo Mo1 1 0.33333333 0.66666667 0.23132900 1.0
W W2 1 0.66666667 0.33333333 0.00000000 1.0
S S3 1 0.33333333 0.66666667 0.05405900 1.0
S S4 1 0.66666667 0.33333333 0.71480900 1.0
S S5 1 0.66666667 0.33333333 0.17748800 1.0
S S6 1 0.66666667 0.33333333 0.82251200 1.0
S S7 1 0.66666667 0.33333333 0.28519100 1.0
S S8 1 0.33333333 0.66666667 0.94594100 1.0
|
[
[
1.593906000648501,
0.9202420003031276,
6.733696872105001
],
[
1.593906000648501,
0.9202420003031276,
22.375048127895
],
[
-9.321362941256594e-16,
1.840484000606256,
4.311426674751705e-16
],
[
1.593906000648501,
0.9202420003031276,
27.535155354045
],
[
-9.321362941256594e-16,
1.840484000606256,
8.301552095295
],
[
-9.321362941256594e-16,
1.840484000606256,
23.94229206744
],
[
-9.321362941256594e-16,
1.840484000606256,
5.1664529325599995
],
[
-9.321362941256594e-16,
1.840484000606256,
20.807192904705
],
[
1.593906000648501,
0.9202420003031276,
1.5735896459549996
]
] |
[
[
3.1878120012970026,
0,
9.03033644586861e-16
],
[
-1.5939060006485026,
2.7607260009093837,
1.9519717891932513e-16
],
[
0,
0,
29.108745
]
] |
[
42,
42,
74,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.183516
| 1.2505
| 0.00218
| 187
| 187
|
[
"Mo",
"S",
"W"
] |
mp-1183845
|
mp-1183845
|
CeSmMg2
|
# generated using pymatgen
data_CeSmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42216834
_cell_length_b 5.42216834
_cell_length_c 5.42216834
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSmMg2
_chemical_formula_sum 'Ce1 Sm1 Mg2'
_cell_volume 112.72078173
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CeSmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66810400
_cell_length_b 7.66810400
_cell_length_c 7.66810400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSmMg2
_chemical_formula_sum 'Ce4 Sm4 Mg8'
_cell_volume 450.88312761
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm4 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm6 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm7 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.130490350690466,
2.2135909554122812,
5.422168340000001
],
[
0,
0,
0
],
[
4.6957355260356985,
3.3203864331184225,
8.13325251
],
[
1.5652451753452326,
1.1067954777061408,
2.7110841700000003
]
] |
[
[
4.6957355260356985,
0,
2.7110841700000003
],
[
1.5652451753452319,
4.427181910824563,
2.7110841700000003
],
[
0,
0,
5.422168339999999
]
] |
[
58,
62,
12,
12
] |
[
1,
1,
1
] | -0.014314
| 0
| 0.063258
| 225
| 225
|
[
"Ce",
"Mg",
"Sm"
] |
mp-989548
|
mp-989548
|
Rb2NaTlF6
|
# generated using pymatgen
data_Rb2NaTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35987961
_cell_length_b 6.35987961
_cell_length_c 6.35987961
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaTlF6
_chemical_formula_sum 'Rb2 Na1 Tl1 F6'
_cell_volume 181.89957583
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.75582100 0.24417900 0.24417900 1
F F5 1 0.24417900 0.24417900 0.75582100 1
F F6 1 0.24417900 0.75582100 0.75582100 1
F F7 1 0.24417900 0.75582100 0.24417900 1
F F8 1 0.75582100 0.24417900 0.75582100 1
F F9 1 0.75582100 0.75582100 0.24417900 1
|
# generated using pymatgen
data_Rb2NaTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99422800
_cell_length_b 8.99422800
_cell_length_c 8.99422800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaTlF6
_chemical_formula_sum 'Rb8 Na4 Tl4 F24'
_cell_volume 727.59830322
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.24417900 0.00000000 1.0
F F17 1 0.74417900 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.75582100 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.74417900 1.0
F F20 1 0.00000000 0.50000000 0.25582100 1.0
F F21 1 0.75582100 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.74417900 0.50000000 1.0
F F23 1 0.74417900 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.25582100 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.24417900 1.0
F F26 1 0.00000000 0.00000000 0.75582100 1.0
F F27 1 0.75582100 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.24417900 0.50000000 1.0
F F29 1 0.24417900 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.75582100 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.24417900 1.0
F F32 1 0.50000000 0.50000000 0.75582100 1.0
F F33 1 0.25582100 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.74417900 0.00000000 1.0
F F35 1 0.24417900 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.25582100 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.74417900 1.0
F F38 1 0.50000000 0.00000000 0.25582100 1.0
F F39 1 0.25582100 0.50000000 0.00000000 1.0
|
[
[
1.835939102423556,
1.2982049891692407,
3.1799398050000005
],
[
5.507817307270669,
3.8946149675077204,
9.539819414999998
],
[
3.6718782048471135,
2.5964099783384813,
6.35987961
],
[
0,
0,
0
],
[
2.7325346506049195,
3.9248423724755375,
4.73288884829019
],
[
1.7931910963627258,
1.2679775842014243,
6.359879609999999
],
[
4.611221759089306,
1.2679775842014247,
7.986870371709809
],
[
2.732534650604918,
3.9248423724755375,
7.986870371709808
],
[
4.611221759089306,
1.2679775842014247,
4.732888848290191
],
[
5.550565313331497,
3.924842372475538,
6.359879609999999
]
] |
[
[
5.507817307270669,
0,
3.179939804999999
],
[
1.835939102423555,
5.19281995667696,
3.1799398049999987
],
[
0,
0,
6.359879609999999
]
] |
[
37,
37,
11,
81,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.718639
| 3.6281
| 0
| 225
| 225
|
[
"Rb",
"Na",
"Tl",
"F"
] |
mp-1025396
|
mp-1025396
|
NbTl3Se4
|
# generated using pymatgen
data_NbTl3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99435025
_cell_length_b 6.99435025
_cell_length_c 6.99435025
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTl3Se4
_chemical_formula_sum 'Nb1 Tl3 Se4'
_cell_volume 263.40270965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1
Tl Tl3 1 0.00000000 0.50000000 0.50000000 1
Se Se4 1 0.65334500 0.65334500 0.65334500 1
Se Se5 1 0.34665500 0.00000000 0.00000000 1
Se Se6 1 0.00000000 0.34665500 0.00000000 1
Se Se7 1 0.00000000 0.00000000 0.34665500 1
|
# generated using pymatgen
data_NbTl3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07638000
_cell_length_b 8.07638000
_cell_length_c 8.07638000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTl3Se4
_chemical_formula_sum 'Nb2 Tl6 Se8'
_cell_volume 526.80541925
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl2 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl3 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl5 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl6 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl7 1 0.50000000 0.50000000 0.00000000 1.0
Se Se8 1 0.32667250 0.32667250 0.32667250 1.0
Se Se9 1 0.17332750 0.17332750 0.82667250 1.0
Se Se10 1 0.82667250 0.17332750 0.17332750 1.0
Se Se11 1 0.17332750 0.82667250 0.17332750 1.0
Se Se12 1 0.82667250 0.82667250 0.82667250 1.0
Se Se13 1 0.67332750 0.67332750 0.32667250 1.0
Se Se14 1 0.32667250 0.67332750 0.67332750 1.0
Se Se15 1 0.67332750 0.32667250 0.67332750 1.0
|
[
[
0,
0,
0
],
[
4.945752492728169,
2.8554315323888675,
-7.752695704493912e-10
],
[
1.6485841642427228,
2.8554315323888675,
4.662900166408244
],
[
-8.881784197001252e-16,
5.710863064777735,
0
],
[
-1.0112085546632015,
5.710863064777735,
3.854691338187261
],
[
7.48069119055614e-17,
1.2956937214903804e-16,
2.4246264859137496
],
[
5.45135677005977,
1.9796992357205256,
-3.139658912825775
],
[
2.1541884415743238,
3.7311638290572096,
1.523241254357738
]
] |
[
[
6.594336656970893,
0,
-2.3314500843670256
],
[
-3.2971683284854474,
5.710863064777735,
-2.3314500828164872
],
[
0,
0,
6.99435025
]
] |
[
41,
81,
81,
81,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.824073
| 2.3069
| 0
| 217
| 217
|
[
"Nb",
"Tl",
"Se"
] |
mp-636978
|
mp-636978
|
KCuCl3
|
# generated using pymatgen
data_KCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.37214100
_cell_length_b 4.75782200
_cell_length_c 9.83098369
_cell_angle_alpha 89.24271194
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuCl3
_chemical_formula_sum 'K4 Cu4 Cl12'
_cell_volume 672.18481881
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15042100 0.75721400 0.53671000 1
K K1 1 0.65042100 0.24278600 0.96329000 1
K K2 1 0.84957900 0.24278600 0.46329000 1
K K3 1 0.34957900 0.75721400 0.03671000 1
Cu Cu4 1 0.54024000 0.35849300 0.35137900 1
Cu Cu5 1 0.95976000 0.35849300 0.85137900 1
Cu Cu6 1 0.04024000 0.64150700 0.14862100 1
Cu Cu7 1 0.45976000 0.64150700 0.64862100 1
Cl Cl8 1 0.90293100 0.47243600 0.06124000 1
Cl Cl9 1 0.40293100 0.52756400 0.43876000 1
Cl Cl10 1 0.68025900 0.22059000 0.27756500 1
Cl Cl11 1 0.46959300 0.25865500 0.15169700 1
Cl Cl12 1 0.53040700 0.74134500 0.84830300 1
Cl Cl13 1 0.81974100 0.22059000 0.77756500 1
Cl Cl14 1 0.09706900 0.52756400 0.93876000 1
Cl Cl15 1 0.03040700 0.25865500 0.65169700 1
Cl Cl16 1 0.18025900 0.77941000 0.22243500 1
Cl Cl17 1 0.59706900 0.47243600 0.56124000 1
Cl Cl18 1 0.31974100 0.77941000 0.72243500 1
Cl Cl19 1 0.96959300 0.74134500 0.34830300 1
|
# generated using pymatgen
data_KCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75782200
_cell_length_b 14.37214100
_cell_length_c 9.83098369
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.75728806
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuCl3
_chemical_formula_sum 'K4 Cu4 Cl12'
_cell_volume 672.18481865
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24278600 0.84957900 0.53671000 1.0
K K1 1 0.75721400 0.34957900 0.96329000 1.0
K K2 1 0.75721400 0.15042100 0.46329000 1.0
K K3 1 0.24278600 0.65042100 0.03671000 1.0
Cu Cu4 1 0.64150700 0.45976000 0.35137900 1.0
Cu Cu5 1 0.64150700 0.04024000 0.85137900 1.0
Cu Cu6 1 0.35849300 0.95976000 0.14862100 1.0
Cu Cu7 1 0.35849300 0.54024000 0.64862100 1.0
Cl Cl8 1 0.52756400 0.09706900 0.06124000 1.0
Cl Cl9 1 0.47243600 0.59706900 0.43876000 1.0
Cl Cl10 1 0.77941000 0.31974100 0.27756500 1.0
Cl Cl11 1 0.74134500 0.53040700 0.15169700 1.0
Cl Cl12 1 0.25865500 0.46959300 0.84830300 1.0
Cl Cl13 1 0.77941000 0.18025900 0.77756500 1.0
Cl Cl14 1 0.47243600 0.90293100 0.93876000 1.0
Cl Cl15 1 0.74134500 0.96959300 0.65169700 1.0
Cl Cl16 1 0.22059000 0.81974100 0.22243500 1.0
Cl Cl17 1 0.52756400 0.40293100 0.56124000 1.0
Cl Cl18 1 0.22059000 0.68025900 0.72243500 1.0
Cl Cl19 1 0.25865500 0.03040700 0.34830300 1.0
|
[
[
1.0853956950380563,
5.275926387469847,
12.210269178638999
],
[
3.4775253052024544,
9.469261108952375,
5.024198678639
],
[
3.542492305122284,
4.554198610144968,
2.1618718213609993
],
[
1.1503626949578862,
0.36086388866243996,
9.347942321360998
],
[
3.0065200388243403,
3.4540994915368963,
6.607735546159999
],
[
2.94155303890451,
8.369161990344304,
0.5783349538399999
],
[
1.6863349612558296,
1.4609630072705118,
13.793806046159999
],
[
1.6213679613359995,
6.37602550607792,
7.764405453839999
],
[
2.5020984474578194,
0.6019968548539313,
1.395089354728998
],
[
2.1907565526223505,
4.313065643953476,
8.581159854729002
],
[
3.672228914354505,
2.728498644962957,
4.595362735480999
],
[
3.5074769526163223,
1.4912004717631748,
7.623084191387001
],
[
1.1204110475440168,
8.338924525851642,
6.749056808613001
],
[
3.607261914434675,
7.6435611437703646,
2.5907077645189998
],
[
2.125789552702521,
9.228128142760884,
12.977051645271
],
[
3.4425099526964926,
6.406262970570582,
13.935127308613
],
[
1.0206260857256655,
2.1865638538444516,
11.781433235481
],
[
2.4371314475379893,
5.517059353661338,
5.790981145271001
],
[
0.9556590858058355,
7.101626352651859,
9.776778264518999
],
[
1.1853780474638467,
3.4238620270442333,
0.43701369138699814
]
] |
[
[
4.757822,
0,
2.913325741606429e-16
],
[
-0.12993399983966009,
9.830124997614815,
6.019741354214167e-16
],
[
0,
0,
14.372141
]
] |
[
19,
19,
19,
19,
29,
29,
29,
29,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.441143
| 0.2416
| 0.021944
| 14
| 14
|
[
"Cl",
"Cu",
"K"
] |
mp-862363
|
mp-862363
|
Sc2PdPt
|
# generated using pymatgen
data_Sc2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67821988
_cell_length_b 4.67821988
_cell_length_c 4.67821988
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2PdPt
_chemical_formula_sum 'Sc2 Pd1 Pt1'
_cell_volume 72.39805388
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61600200
_cell_length_b 6.61600200
_cell_length_c 6.61600200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2PdPt
_chemical_formula_sum 'Sc8 Pd4 Pt4'
_cell_volume 289.59221580
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.051457260569388,
2.864812902636088,
7.0173298200000005
],
[
1.350485753523129,
0.954937634212028,
2.3391099399999993
],
[
2.7009715070462588,
1.909875268424058,
4.678219879999999
],
[
0,
0,
0
]
] |
[
[
4.051457260569388,
0,
2.3391099400000006
],
[
1.3504857535231296,
3.819750536848117,
2.3391099400000006
],
[
0,
0,
4.67821988
]
] |
[
21,
21,
46,
78
] |
[
1,
1,
1
] | -1.089415
| 0
| 0
| 225
| 225
|
[
"Sc",
"Pd",
"Pt"
] |
mp-5501
|
mp-5501
|
Tl(CoS)2
|
# generated using pymatgen
data_Tl(CoS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06651423
_cell_length_b 7.06651423
_cell_length_c 7.06651423
_cell_angle_alpha 149.37432160
_cell_angle_beta 149.37432160
_cell_angle_gamma 43.86061336
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(CoS)2
_chemical_formula_sum 'Tl1 Co2 S2'
_cell_volume 91.31788935
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
S S3 1 0.65940200 0.65940200 0.00000000 1
S S4 1 0.34059800 0.34059800 0.00000000 1
|
# generated using pymatgen
data_Tl(CoS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73238000
_cell_length_b 3.73238000
_cell_length_c 13.11034601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(CoS)2
_chemical_formula_sum 'Tl2 Co4 S4'
_cell_volume 182.63577905
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
S S6 1 0.50000000 0.50000000 0.84059800 1.0
S S7 1 0.00000000 0.00000000 0.65940200 1.0
S S8 1 0.00000000 0.00000000 0.34059800 1.0
S S9 1 0.50000000 0.50000000 0.15940200 1.0
|
[
[
0,
0,
0
],
[
2.632433202911276,
0.8974356809453917,
2.5475759126111663
],
[
0.6975515441436416,
2.692307042836175,
2.5475759128236124
],
[
2.195798602177507,
2.367083531547013,
0.9529126902858064
],
[
1.134186144877411,
1.2226591922345544,
4.142239135148976
]
] |
[
[
3.5998740322950944,
0,
-0.9856812024950564
],
[
-0.2698892852401758,
3.589742723781567,
-0.9856812020701639
],
[
0,
0,
7.066514229999999
]
] |
[
81,
27,
27,
16,
16
] |
[
1,
1,
1
] | -0.556596
| 0
| 0.053455
| 139
| 139
|
[
"Tl",
"Co",
"S"
] |
mp-4271
|
mp-4271
|
EuTaO4
|
# generated using pymatgen
data_EuTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67424311
_cell_length_b 6.67424311
_cell_length_c 5.14867625
_cell_angle_alpha 69.93372701
_cell_angle_beta 69.93372701
_cell_angle_gamma 115.09818135
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuTaO4
_chemical_formula_sum 'Eu2 Ta2 O8'
_cell_volume 159.68556987
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.63335400 0.36664600 0.75000000 1
Eu Eu1 1 0.36664600 0.63335400 0.25000000 1
Ta Ta2 1 0.09745600 0.90254400 0.75000000 1
Ta Ta3 1 0.90254400 0.09745600 0.25000000 1
O O4 1 0.79606400 0.73559400 0.20576000 1
O O5 1 0.26440600 0.20393600 0.29424000 1
O O6 1 0.20393600 0.26440600 0.79424000 1
O O7 1 0.73559400 0.79606400 0.70576000 1
O O8 1 0.35918400 0.94439500 0.83774400 1
O O9 1 0.05560500 0.64081600 0.66225600 1
O O10 1 0.64081600 0.05560500 0.16225600 1
O O11 1 0.94439500 0.35918400 0.33774400 1
|
# generated using pymatgen
data_EuTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16248800
_cell_length_b 11.26414000
_cell_length_c 5.14867625
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.74982044
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuTaO4
_chemical_formula_sum 'Eu4 Ta4 O16'
_cell_volume 319.37113973
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.36664600 0.25000000 1.0
Eu Eu1 1 0.50000000 0.13335400 0.75000000 1.0
Eu Eu2 1 0.50000000 0.86664600 0.25000000 1.0
Eu Eu3 1 0.00000000 0.63335400 0.75000000 1.0
Ta Ta4 1 0.50000000 0.40254400 0.25000000 1.0
Ta Ta5 1 0.00000000 0.09745600 0.75000000 1.0
Ta Ta6 1 0.00000000 0.90254400 0.25000000 1.0
Ta Ta7 1 0.50000000 0.59745600 0.75000000 1.0
O O8 1 0.26582900 0.46976500 0.79424000 1.0
O O9 1 0.73417100 0.46976500 0.70576000 1.0
O O10 1 0.23417100 0.03023500 0.20576000 1.0
O O11 1 0.76582900 0.03023500 0.29424000 1.0
O O12 1 0.65178950 0.29260550 0.16225600 1.0
O O13 1 0.34821050 0.29260550 0.33774400 1.0
O O14 1 0.84821050 0.20739450 0.83774400 1.0
O O15 1 0.15178950 0.20739450 0.66225600 1.0
O O16 1 0.76582900 0.96976500 0.79424000 1.0
O O17 1 0.23417100 0.96976500 0.70576000 1.0
O O18 1 0.73417100 0.53023500 0.20576000 1.0
O O19 1 0.26582900 0.53023500 0.29424000 1.0
O O20 1 0.15178950 0.79260550 0.16225600 1.0
O O21 1 0.84821050 0.79260550 0.33774400 1.0
O O22 1 0.34821050 0.70739450 0.83774400 1.0
O O23 1 0.65178950 0.70739450 0.66225600 1.0
|
[
[
2.4820606083280707,
1.813895934932856,
3.043429539439467
],
[
0.9900278983963743,
3.133371824521375,
-0.21241131111256703
],
[
-0.4933870878616325,
4.465126832688859,
3.2295830069771267
],
[
3.9654755945860787,
0.4821409267653715,
-0.39856477865022655
],
[
4.5491341019396785,
1.0089259977920582,
4.083818195360916
],
[
1.1310637041662994,
3.639180480247976,
3.963386971411882
],
[
-1.077045595215233,
3.938341761662173,
-1.2527999670340155
],
[
2.3410248025581457,
1.308087279206255,
-1.132368743084981
],
[
3.0096614617768633,
3.170288336542423,
1.1564077951166927
],
[
0.07626494067314096,
4.672174935689778,
1.446223834699306
],
[
0.46242704494758113,
1.7769794229118083,
1.6746104332102079
],
[
3.3958235660513054,
0.2750928237644526,
1.384794393627595
]
] |
[
[
4.83613298276632,
0,
-1.766546036850951
],
[
-1.3640444760418746,
4.947267759454231,
-2.076678844822149
],
[
0,
0,
6.67424311
]
] |
[
63,
63,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.34502
| 0
| 0.007741
| 15
| 15
|
[
"Eu",
"O",
"Ta"
] |
mp-1104284
|
mp-1104284
|
Dy(GaFe)6
|
# generated using pymatgen
data_Dy(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02998200
_cell_length_b 6.59468161
_cell_length_c 6.59468161
_cell_angle_alpha 80.52507019
_cell_angle_beta 67.58164414
_cell_angle_gamma 67.58164414
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(GaFe)6
_chemical_formula_sum 'Dy1 Ga6 Fe6'
_cell_volume 186.89043083
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.00000000 0.66540100 0.33459900 1
Ga Ga2 1 0.00000000 0.33459900 0.66540100 1
Ga Ga3 1 0.34308400 0.65691600 0.65691600 1
Ga Ga4 1 0.65691600 0.34308400 0.34308400 1
Ga Ga5 1 0.31936600 0.18063400 0.18063400 1
Ga Ga6 1 0.68063400 0.81936600 0.81936600 1
Fe Fe7 1 0.50000000 0.24572200 0.75427800 1
Fe Fe8 1 0.50000000 0.75427800 0.24572200 1
Fe Fe9 1 0.00000000 0.50000000 0.00000000 1
Fe Fe10 1 0.50000000 0.50000000 0.00000000 1
Fe Fe11 1 0.00000000 0.00000000 0.50000000 1
Fe Fe12 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Dy(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02998200
_cell_length_b 8.52416600
_cell_length_c 8.71763599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(GaFe)6
_chemical_formula_sum 'Dy2 Ga12 Fe12'
_cell_volume 373.78086122
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.00000000 0.66540100 0.00000000 1.0
Ga Ga3 1 0.00000000 0.33459900 0.00000000 1.0
Ga Ga4 1 0.50000000 0.50000000 0.15691600 1.0
Ga Ga5 1 0.50000000 0.50000000 0.84308400 1.0
Ga Ga6 1 0.00000000 0.50000000 0.68063400 1.0
Ga Ga7 1 0.00000000 0.50000000 0.31936600 1.0
Ga Ga8 1 0.50000000 0.16540100 0.50000000 1.0
Ga Ga9 1 0.50000000 0.83459900 0.50000000 1.0
Ga Ga10 1 0.00000000 0.00000000 0.65691600 1.0
Ga Ga11 1 0.00000000 0.00000000 0.34308400 1.0
Ga Ga12 1 0.50000000 0.00000000 0.18063400 1.0
Ga Ga13 1 0.50000000 0.00000000 0.81936600 1.0
Fe Fe14 1 0.50000000 0.24572200 0.00000000 1.0
Fe Fe15 1 0.50000000 0.75427800 0.00000000 1.0
Fe Fe16 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe17 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe18 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe19 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe20 1 0.00000000 0.74572200 0.50000000 1.0
Fe Fe21 1 0.00000000 0.25427800 0.50000000 1.0
Fe Fe22 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe23 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe24 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe25 1 0.25000000 0.25000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
1.512289209793477,
4.055450303904101,
2.928926762644887
],
[
0.7604594181669213,
2.0392960278629104,
4.751345176525789
],
[
3.0882891313598333,
4.003736381279059,
5.7034202026283625
],
[
3.8342950869358776,
2.0910099504879534,
3.895118637464882
],
[
1.895535068806026,
1.1009184088924024,
1.9999474685401926
],
[
5.0270491494896845,
4.99382792287461,
7.598591371553051
],
[
2.8833821335273413,
1.4976132581344537,
6.200110132753341
],
[
4.03920208476837,
4.597133073632558,
3.398428707339903
],
[
1.1363743139801992,
3.047373165883506,
0.5427951645853379
],
[
3.4612921091478555,
3.047373165883506,
1.501928615046622
],
[
0,
0,
3.297340805
],
[
2.3249177951676563,
0,
4.256474255461284
]
] |
[
[
4.649835590335313,
0,
1.918266900922568
],
[
2.2727486279603983,
6.094746331767012,
1.0855903291706759
],
[
0,
0,
6.59468161
]
] |
[
66,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.320421
| 0
| 0
| 71
| 71
|
[
"Dy",
"Fe",
"Ga"
] |
mp-1734
|
mp-1734
|
CaZn5
|
# generated using pymatgen
data_CaZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39726200
_cell_length_b 5.39726200
_cell_length_c 4.25300800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZn5
_chemical_formula_sum 'Ca1 Zn5'
_cell_volume 107.29360368
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.50000000 0.00000000 0.50000000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.00000000 0.50000000 0.50000000 1
Zn Zn4 1 0.33333300 0.66666700 0.00000000 1
Zn Zn5 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_CaZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39726200
_cell_length_b 5.39726200
_cell_length_c 4.25300800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZn5
_chemical_formula_sum 'Ca1 Zn5'
_cell_volume 107.29360375
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn3 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn4 1 0.33333333 0.66666667 0.00000000 1.0
Zn Zn5 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.126504000000001,
2.337083002146703,
1.349315498776307
],
[
2.126504000000001,
2.337083002146703,
4.047946498776307
],
[
2.126504,
3.303081873154097e-17,
2.698631
],
[
4.253008000000001,
3.1161106695289376,
-1.63159081425616e-9
],
[
5.965121885875395e-16,
1.5580553347644688,
2.698630999184205
]
] |
[
[
4.253008,
0,
2.6042163169740434e-16
],
[
1.7895365657626184e-15,
4.674166004293406,
-2.698631002447386
],
[
0,
0,
5.397262
]
] |
[
20,
30,
30,
30,
30,
30
] |
[
1,
1,
1
] | -0.22793
| 0
| 0
| 191
| 191
|
[
"Ca",
"Zn"
] |
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