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-862710
|
mp-862710
|
Sc2CdTc
|
# generated using pymatgen
data_Sc2CdTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76858247
_cell_length_b 4.76858247
_cell_length_c 4.76858247
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CdTc
_chemical_formula_sum 'Sc2 Cd1 Tc1'
_cell_volume 76.67484301
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Sc Sc1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2CdTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74379400
_cell_length_b 6.74379400
_cell_length_c 6.74379400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CdTc
_chemical_formula_sum 'Sc8 Cd4 Tc4'
_cell_volume 306.69937238
_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 0.25000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc12 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc13 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc14 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.376571186353715,
0.9733828206567223,
2.3842912350000005
],
[
4.129713559061146,
2.9201484619701685,
7.152873705000001
],
[
2.7531423727074302,
1.9467656413134464,
4.768582470000001
],
[
0,
0,
0
]
] |
[
[
4.129713559061146,
0,
2.3842912350000005
],
[
1.3765711863537144,
3.893531282626891,
2.3842912350000005
],
[
0,
0,
4.76858247
]
] |
[
21,
21,
48,
43
] |
[
1,
1,
1
] | -0.213102
| 0
| 0.046368
| 225
| 225
|
[
"Sc",
"Cd",
"Tc"
] |
mp-753140
|
mp-753140
|
Li3Ti2(FeO4)2
|
# generated using pymatgen
data_Li3Ti2(FeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98514787
_cell_length_b 5.99895181
_cell_length_c 5.96200542
_cell_angle_alpha 60.38128789
_cell_angle_beta 60.43875146
_cell_angle_gamma 90.93464016
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti2(FeO4)2
_chemical_formula_sum 'Li3 Ti2 Fe2 O8'
_cell_volume 151.98845655
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1
Li Li1 1 0.50000000 0.00000000 0.50000000 1
Li Li2 1 0.50000000 0.50000000 0.00000000 1
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1
Fe Fe5 1 0.00000000 0.50000000 0.50000000 1
Fe Fe6 1 0.50000000 0.00000000 0.00000000 1
O O7 1 0.23120500 0.77329700 0.48503200 1
O O8 1 0.77551900 0.77811900 0.96859000 1
O O9 1 0.23281000 0.76408000 0.00922000 1
O O10 1 0.22064700 0.22429900 0.52658500 1
O O11 1 0.77935300 0.77570100 0.47341500 1
O O12 1 0.76719000 0.23592000 0.99078000 1
O O13 1 0.22448100 0.22188100 0.03141000 1
O O14 1 0.76879500 0.22670300 0.51496800 1
|
# generated using pymatgen
data_Li3Ti2(FeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41070008
_cell_length_b 5.96839045
_cell_length_c 5.96200542
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.85655663
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti2(FeO4)2
_chemical_formula_sum 'Li6 Ti4 Fe4 O16'
_cell_volume 303.98583349
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.50000000 1.0
Li Li1 1 0.25000000 0.75000000 0.50000000 1.0
Li Li2 1 0.00000000 0.50000000 0.50000000 1.0
Li Li3 1 0.75000000 0.75000000 0.50000000 1.0
Li Li4 1 0.75000000 0.25000000 0.50000000 1.0
Li Li5 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti6 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti7 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti8 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti9 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe10 1 0.25000000 0.25000000 0.00000000 1.0
Fe Fe11 1 0.25000000 0.75000000 0.00000000 1.0
Fe Fe12 1 0.75000000 0.75000000 0.00000000 1.0
Fe Fe13 1 0.75000000 0.25000000 0.00000000 1.0
O O14 1 0.27104600 0.50000000 0.25832900 1.0
O O15 1 0.00130000 0.77681900 0.74670900 1.0
O O16 1 0.26563500 0.50000000 0.77330000 1.0
O O17 1 0.00130000 0.22318100 0.74670900 1.0
O O18 1 0.49870000 0.27681900 0.25329100 1.0
O O19 1 0.23436500 0.00000000 0.22670000 1.0
O O20 1 0.49870000 0.72318100 0.25329100 1.0
O O21 1 0.22895400 0.00000000 0.74167100 1.0
O O22 1 0.77104600 0.00000000 0.25832900 1.0
O O23 1 0.50130000 0.27681900 0.74670900 1.0
O O24 1 0.76563500 0.00000000 0.77330000 1.0
O O25 1 0.50130000 0.72318100 0.74670900 1.0
O O26 1 0.99870000 0.77681900 0.25329100 1.0
O O27 1 0.73436500 0.50000000 0.22670000 1.0
O O28 1 0.99870000 0.22318100 0.25329100 1.0
O O29 1 0.72895400 0.50000000 0.74167100 1.0
|
[
[
1.7320151637161296,
2.448384229106738,
0.0489269250450165
],
[
2.5929620205663193,
0,
1.5218852810259595
],
[
1.7320151637161296,
2.448384229106738,
3.0415008600450166
],
[
2.592962020566319,
0,
-1.47068865397404
],
[
0,
0,
0
],
[
4.3249771842824485,
2.448384229106738,
-1.4217617289290236
],
[
5.185924041132639,
0,
0.0511966270519193
],
[
0.008139328498391928,
3.786656358431107,
0.2065891649491285
],
[
2.532537940219286,
3.810268575936612,
-4.473065289773674
],
[
2.694610512243684,
3.741522843551753,
-1.345753604617189
],
[
3.5078083496125583,
1.0983402684088244,
-2.8475415710563854
],
[
-0.043778022180299386,
3.798428189804652,
2.94539542114642
],
[
0.7694198151885744,
1.1552456146617232,
1.4436074547072226
],
[
0.9314923872129736,
1.0864998822768643,
4.570919139863707
],
[
3.455890998933868,
1.1101120997823697,
-0.10873531485909638
]
] |
[
[
5.185924041132639,
0,
-2.9413773079480805
],
[
-1.7218937137003785,
4.896768458213477,
-2.9459167119618863
],
[
0,
0,
5.98514787
]
] |
[
3,
3,
3,
22,
22,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.549457
| 0.522
| 0.077953
| 12
| 12
|
[
"Fe",
"Li",
"O",
"Ti"
] |
mp-973585
|
mp-973585
|
LuIO
|
# generated using pymatgen
data_LuIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86016700
_cell_length_b 3.86016700
_cell_length_c 9.89424100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuIO
_chemical_formula_sum 'Lu2 I2 O2'
_cell_volume 147.43298953
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.50000000 0.39344700 1
Lu Lu1 1 0.50000000 0.00000000 0.60655300 1
I I2 1 0.50000000 0.00000000 0.19864800 1
I I3 1 0.00000000 0.50000000 0.80135200 1
O O4 1 0.00000000 0.00000000 0.50000000 1
O O5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LuIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86016700
_cell_length_b 3.86016700
_cell_length_c 9.89424100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuIO
_chemical_formula_sum 'Lu2 I2 O2'
_cell_volume 147.43298953
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.50000000 0.39344700 1.0
Lu Lu1 1 0.50000000 0.00000000 0.60655300 1.0
I I2 1 0.50000000 0.00000000 0.19864800 1.0
I I3 1 0.00000000 0.50000000 0.80135200 1.0
O O4 1 0.00000000 0.00000000 0.50000000 1.0
O O5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.1818352901810602e-16,
1.9300835,
3.8928594387269997
],
[
1.9300835,
0,
6.001381561273
],
[
1.9300835,
0,
1.9654711861679999
],
[
-1.1818352901810602e-16,
1.9300835,
7.928769813831999
],
[
0,
0,
4.9471205
],
[
1.9300834999999998,
1.9300835,
4.9471205
]
] |
[
[
3.860167,
0,
2.3636705803621205e-16
],
[
-2.3636705803621205e-16,
3.860167,
2.3636705803621205e-16
],
[
0,
0,
9.894241
]
] |
[
71,
71,
53,
53,
8,
8
] |
[
1,
1,
1
] | -3.093592
| 3.3021
| 0
| 129
| 129
|
[
"I",
"Lu",
"O"
] |
mp-1187151
|
mp-1187151
|
SrCa3
|
# generated using pymatgen
data_SrCa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62572800
_cell_length_b 5.62572800
_cell_length_c 5.62572800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCa3
_chemical_formula_sum 'Sr1 Ca3'
_cell_volume 178.04762769
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_SrCa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62572800
_cell_length_b 5.62572800
_cell_length_c 5.62572800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCa3
_chemical_formula_sum 'Sr1 Ca3'
_cell_volume 178.04762769
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.72238244701841e-16,
2.812864,
2.812864
],
[
2.812864,
0,
2.812864
],
[
2.812864,
2.812864,
3.44476489403682e-16
]
] |
[
[
5.625728,
0,
3.44476489403682e-16
],
[
-3.44476489403682e-16,
5.625728,
3.44476489403682e-16
],
[
0,
0,
5.625728
]
] |
[
38,
20,
20,
20
] |
[
1,
1,
1
] | 0.018743
| 0
| 0.018743
| 221
| 221
|
[
"Ca",
"Sr"
] |
mp-1221876
|
mp-1221876
|
Mn3Cr3P2
|
# generated using pymatgen
data_Mn3Cr3P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73805547
_cell_length_b 6.73805547
_cell_length_c 8.99605149
_cell_angle_alpha 48.28549278
_cell_angle_beta 48.28549278
_cell_angle_gamma 38.35536571
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Cr3P2
_chemical_formula_sum 'Mn6 Cr6 P4'
_cell_volume 179.86877110
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.40638300 0.93232900 0.05254000 1
Mn Mn1 1 0.06767100 0.59361700 0.94746000 1
Mn Mn2 1 0.02219400 0.04700000 0.60979800 1
Mn Mn3 1 0.95300000 0.97780600 0.39020200 1
Mn Mn4 1 0.36219300 0.34239700 0.67536100 1
Mn Mn5 1 0.65760300 0.63780700 0.32463900 1
Cr Cr6 1 0.33525600 0.87049000 0.81987900 1
Cr Cr7 1 0.12951000 0.66474400 0.18012100 1
Cr Cr8 1 0.85256500 0.30252100 0.02781500 1
Cr Cr9 1 0.69747900 0.14743500 0.97218500 1
Cr Cr10 1 0.98321300 0.46102500 0.60665800 1
Cr Cr11 1 0.53897500 0.01678700 0.39334200 1
P P12 1 0.53403700 0.54484600 0.66557100 1
P P13 1 0.45515400 0.46596300 0.33442900 1
P P14 1 0.79674000 0.79197400 0.75341500 1
P P15 1 0.20802600 0.20326000 0.24658500 1
|
# generated using pymatgen
data_Mn3Cr3P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.72824601
_cell_length_b 4.42688600
_cell_length_c 8.99605149
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.79053458
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Cr3P2
_chemical_formula_sum 'Mn12 Cr12 P8'
_cell_volume 359.73754272
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.66935600 0.26297300 0.94746000 1.0
Mn Mn1 1 0.33064400 0.26297300 0.05254000 1.0
Mn Mn2 1 0.53459700 0.51240300 0.39020200 1.0
Mn Mn3 1 0.46540300 0.51240300 0.60979800 1.0
Mn Mn4 1 0.35229500 0.99010200 0.32463900 1.0
Mn Mn5 1 0.64770500 0.99010200 0.67536100 1.0
Mn Mn6 1 0.16935600 0.76297300 0.94746000 1.0
Mn Mn7 1 0.83064400 0.76297300 0.05254000 1.0
Mn Mn8 1 0.03459700 0.01240300 0.39020200 1.0
Mn Mn9 1 0.96540300 0.01240300 0.60979800 1.0
Mn Mn10 1 0.85229500 0.49010200 0.32463900 1.0
Mn Mn11 1 0.14770500 0.49010200 0.67536100 1.0
Cr Cr12 1 0.10287300 0.76761700 0.18012100 1.0
Cr Cr13 1 0.89712700 0.76761700 0.81987900 1.0
Cr Cr14 1 0.57754300 0.72497800 0.97218500 1.0
Cr Cr15 1 0.42245700 0.72497800 0.02781500 1.0
Cr Cr16 1 0.22211900 0.23890600 0.39334200 1.0
Cr Cr17 1 0.77788100 0.23890600 0.60665800 1.0
Cr Cr18 1 0.60287300 0.26761700 0.18012100 1.0
Cr Cr19 1 0.39712700 0.26761700 0.81987900 1.0
Cr Cr20 1 0.07754300 0.22497800 0.97218500 1.0
Cr Cr21 1 0.92245700 0.22497800 0.02781500 1.0
Cr Cr22 1 0.72211900 0.73890600 0.39334200 1.0
Cr Cr23 1 0.27788100 0.73890600 0.60665800 1.0
P P24 1 0.53944150 0.00540450 0.33442900 1.0
P P25 1 0.46055850 0.00540450 0.66557100 1.0
P P26 1 0.29435700 0.49761700 0.24658500 1.0
P P27 1 0.70564300 0.49761700 0.75341500 1.0
P P28 1 0.03944150 0.50540450 0.33442900 1.0
P P29 1 0.96055850 0.50540450 0.66557100 1.0
P P30 1 0.79435700 0.99761700 0.24658500 1.0
P P31 1 0.20564300 0.99761700 0.75341500 1.0
|
[
[
5.167474331426974,
3.874114398578625,
2.163416042059224
],
[
3.297771326499186,
2.4899548034206016,
7.556371325248851
],
[
0.8651643958062337,
2.0429171263953685,
4.429391912391604
],
[
5.503989396241129,
4.32115207560386,
4.5636938498699005
],
[
2.7235340243448474,
3.9460347446304183,
5.524984361745984
],
[
3.459065333009761,
2.418034457368808,
3.4034241746140026
],
[
5.670333878405115,
6.200989928697996,
7.532978028065609
],
[
2.8337602076055775,
0.16307927330123026,
2.2002778400759118
],
[
2.9671530125784464,
5.200074580884367,
1.2392764867597983
],
[
0.9976059814076391,
1.1639946211148606,
6.920221021399019
],
[
3.905052983973983,
6.040163535894274,
5.479480125447125
],
[
0.17621783308733013,
0.3239056661049523,
2.720411284436114
],
[
2.811137526610392,
1.6263124282940935,
5.479107039073279
],
[
3.499471751235937,
4.737756773705133,
3.4936817156337763
],
[
4.682729884290423,
4.186736569988435,
6.732702496933048
],
[
1.5627346619219065,
2.1773326320107937,
2.2175009971709816
]
] |
[
[
4.182647295922894,
0,
1.4500969889583164
],
[
2.082751747301804,
6.364069201999228,
0.7497732110932758
],
[
0,
0,
6.757244456301813
]
] |
[
25,
25,
25,
25,
25,
25,
24,
24,
24,
24,
24,
24,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.368366
| 0
| 0.00559
| 5
| 5
|
[
"Cr",
"Mn",
"P"
] |
mp-1112122
|
mp-1112122
|
Cs2RbSbCl6
|
# generated using pymatgen
data_Cs2RbSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20137659
_cell_length_b 8.20137659
_cell_length_c 8.20137659
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbSbCl6
_chemical_formula_sum 'Cs2 Rb1 Sb1 Cl6'
_cell_volume 390.07243779
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77020400 0.22979600 0.22979600 1
Cl Cl5 1 0.22979600 0.22979600 0.77020400 1
Cl Cl6 1 0.22979600 0.77020400 0.77020400 1
Cl Cl7 1 0.22979600 0.77020400 0.22979600 1
Cl Cl8 1 0.77020400 0.22979600 0.77020400 1
Cl Cl9 1 0.77020400 0.77020400 0.22979600 1
|
# generated using pymatgen
data_Cs2RbSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.59849800
_cell_length_b 11.59849800
_cell_length_c 11.59849800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbSbCl6
_chemical_formula_sum 'Cs8 Rb4 Sb4 Cl24'
_cell_volume 1560.28975264
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb8 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb9 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb10 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22979600 0.00000000 1.0
Cl Cl17 1 0.72979600 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77020400 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72979600 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27020400 1.0
Cl Cl21 1 0.77020400 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72979600 0.50000000 1.0
Cl Cl23 1 0.72979600 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27020400 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22979600 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77020400 1.0
Cl Cl27 1 0.77020400 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22979600 0.50000000 1.0
Cl Cl29 1 0.22979600 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77020400 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22979600 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77020400 1.0
Cl Cl33 1 0.27020400 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72979600 0.00000000 1.0
Cl Cl35 1 0.22979600 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27020400 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72979600 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27020400 1.0
Cl Cl39 1 0.27020400 0.50000000 0.00000000 1.0
|
[
[
2.3675334909809984,
1.6740989861589233,
4.100688294999999
],
[
7.102600472942995,
5.02229695847677,
12.302064885
],
[
4.735066981961997,
3.3481979723178457,
8.201376589999999
],
[
0,
0,
0
],
[
3.455632943167937,
5.157590942142189,
5.98533182987564
],
[
2.1761989043738774,
1.5388050024935038,
8.201376589999999
],
[
6.014501020756055,
1.5388050024935038,
10.41742135012436
],
[
3.455632943167937,
5.157590942142189,
10.417421350124359
],
[
6.014501020756054,
1.538805002493503,
5.98533182987564
],
[
7.2939350595501145,
5.157590942142189,
8.201376589999999
]
] |
[
[
7.102600472942994,
0,
4.100688294999999
],
[
2.3675334909809997,
6.696395944635693,
4.100688294999999
],
[
0,
0,
8.20137659
]
] |
[
55,
55,
37,
51,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.9218
| 3.5021
| 0.024543
| 225
| 225
|
[
"Cl",
"Cs",
"Rb",
"Sb"
] |
mp-1102812
|
mp-1102812
|
HPb2IO2
|
# generated using pymatgen
data_HPb2IO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28236200
_cell_length_b 8.15387286
_cell_length_c 9.97037482
_cell_angle_alpha 108.33607002
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.22420361
_symmetry_Int_Tables_number 1
_chemical_formula_structural HPb2IO2
_chemical_formula_sum 'H2 Pb4 I2 O4'
_cell_volume 317.57060165
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.69237600 0.38475100 0.85982500 1
H H1 1 0.30762400 0.61524900 0.14017500 1
Pb Pb2 1 0.66631400 0.33262900 0.54968800 1
Pb Pb3 1 0.33368600 0.66737100 0.45031200 1
Pb Pb4 1 0.67513800 0.35027700 0.15312000 1
Pb Pb5 1 0.32486200 0.64972300 0.84688000 1
I I6 1 0.48867700 0.97735400 0.22925600 1
I I7 1 0.51132300 0.02264600 0.77074400 1
O O8 1 0.75062700 0.50125400 0.39210800 1
O O9 1 0.24937300 0.49874600 0.60789200 1
O O10 1 0.74757500 0.49515000 0.83419300 1
O O11 1 0.25242500 0.50485000 0.16580700 1
|
# generated using pymatgen
data_HPb2IO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.73543600
_cell_length_b 4.28236200
_cell_length_c 9.97037482
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.02810863
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HPb2IO2
_chemical_formula_sum 'H4 Pb8 I4 O8'
_cell_volume 635.14120314
_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
H H0 1 0.19237500 0.50000000 0.85982500 1.0
H H1 1 0.30762500 0.00000000 0.14017500 1.0
H H2 1 0.69237500 0.00000000 0.85982500 1.0
H H3 1 0.80762500 0.50000000 0.14017500 1.0
Pb Pb4 1 0.16631400 0.50000000 0.54968800 1.0
Pb Pb5 1 0.33368600 0.00000000 0.45031200 1.0
Pb Pb6 1 0.17513800 0.50000000 0.15312000 1.0
Pb Pb7 1 0.32486200 0.00000000 0.84688000 1.0
Pb Pb8 1 0.66631400 0.00000000 0.54968800 1.0
Pb Pb9 1 0.83368600 0.50000000 0.45031200 1.0
Pb Pb10 1 0.67513800 0.00000000 0.15312000 1.0
Pb Pb11 1 0.82486200 0.50000000 0.84688000 1.0
I I12 1 0.48867650 0.00000000 0.22925600 1.0
I I13 1 0.01132350 0.50000000 0.77074400 1.0
I I14 1 0.98867650 0.50000000 0.22925600 1.0
I I15 1 0.51132350 0.00000000 0.77074400 1.0
O O16 1 0.25062650 0.50000000 0.39210800 1.0
O O17 1 0.24937350 0.00000000 0.60789200 1.0
O O18 1 0.24757450 0.50000000 0.83419300 1.0
O O19 1 0.25242550 0.00000000 0.16580700 1.0
O O20 1 0.75062650 0.00000000 0.39210800 1.0
O O21 1 0.74937350 0.50000000 0.60789200 1.0
O O22 1 0.74757450 0.00000000 0.83419300 1.0
O O23 1 0.75242550 0.50000000 0.16580700 1.0
|
[
[
2.1411831411442024,
2.861707140439186,
7.585842104007616
],
[
-0.0000021412398422295004,
4.576108850784192,
-0.18059492655795067
],
[
2.141178858787187,
2.474033295344641,
4.627359551442285
],
[
0.000002141117172903407,
4.963782695878737,
2.777887626007381
],
[
2.1411788587854996,
2.6052958719577513,
0.6281585771887968
],
[
0.0000021411188605668547,
4.832520119265627,
6.777088600260869
],
[
-9.347382150744893e-11,
7.269379210286132,
-0.22126951222321925
],
[
2.141180999997834,
0.1684367809372446,
7.626516689672885
],
[
2.1411809999520606,
3.7282350168646827,
2.623683238581635
],
[
-4.769988389479243e-11,
3.709580974358695,
4.781563938868031
],
[
2.141180999952644,
3.6828345880542552,
7.047093930011462
],
[
-4.828364728648147e-11,
3.7549814031691224,
0.35815324743820387
]
] |
[
[
4.282362,
0,
2.6221904580451287e-16
],
[
-2.1411810000956395,
7.437815991223378,
-2.565127642550334
],
[
0,
0,
9.97037482
]
] |
[
1,
1,
82,
82,
82,
82,
53,
53,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.256086
| 2.3274
| 0.057199
| 12
| 12
|
[
"H",
"I",
"O",
"Pb"
] |
mp-568664
|
mp-568664
|
CaAgBi
|
# generated using pymatgen
data_CaAgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90645640
_cell_length_b 4.90645640
_cell_length_c 7.84293700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000539
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAgBi
_chemical_formula_sum 'Ca2 Ag2 Bi2'
_cell_volume 163.51034030
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02284800 1
Ca Ca1 1 0.00000000 0.00000000 0.52284800 1
Ag Ag2 1 0.33333300 0.66666700 0.33809800 1
Ag Ag3 1 0.66666700 0.33333300 0.83809800 1
Bi Bi4 1 0.66666700 0.33333300 0.23872400 1
Bi Bi5 1 0.33333300 0.66666700 0.73872400 1
|
# generated using pymatgen
data_CaAgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90645640
_cell_length_b 4.90645640
_cell_length_c 7.84293700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAgBi
_chemical_formula_sum 'Ca2 Ag2 Bi2'
_cell_volume 163.51034921
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02284800 1.0
Ca Ca1 1 0.00000000 0.00000000 0.52284800 1.0
Ag Ag2 1 0.33333333 0.66666667 0.33809800 1.0
Ag Ag3 1 0.66666667 0.33333333 0.83809800 1.0
Bi Bi4 1 0.66666667 0.33333333 0.23872400 1.0
Bi Bi5 1 0.33333333 0.66666667 0.73872400 1.0
|
[
[
0,
0,
7.663741575424
],
[
0,
0,
3.7422730754240003
],
[
2.4532280001359332,
1.4163720001174358,
5.191255686174001
],
[
-9.217240304438403e-16,
2.8327440002348725,
1.2697871861740007
],
[
-9.217240304438403e-16,
2.8327440002348725,
5.970639707612
],
[
2.4532280001359332,
1.4163720001174358,
2.049171207612
]
] |
[
[
4.9064560002718665,
0,
1.3898858659569292e-15
],
[
-2.4532280001359346,
4.249116000352308,
3.0043380627080225e-16
],
[
0,
0,
7.842937
]
] |
[
20,
20,
47,
47,
83,
83
] |
[
1,
1,
1
] | -0.558726
| 0
| 0
| 186
| 186
|
[
"Ag",
"Bi",
"Ca"
] |
mp-12919
|
mp-12919
|
LaPIr
|
# generated using pymatgen
data_LaPIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77393014
_cell_length_b 7.77393014
_cell_length_c 7.77393014
_cell_angle_alpha 148.87848650
_cell_angle_beta 148.87848650
_cell_angle_gamma 44.59019855
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPIr
_chemical_formula_sum 'La2 P2 Ir2'
_cell_volume 125.12651821
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75449900 0.25449900 0.50000000 1
La La1 1 0.00449900 0.00449900 0.00000000 1
P P2 1 0.33312500 0.83312500 0.50000000 1
P P3 1 0.58312500 0.58312500 0.00000000 1
Ir Ir4 1 0.16597600 0.66597600 0.50000000 1
Ir Ir5 1 0.41597600 0.41597600 0.00000000 1
|
# generated using pymatgen
data_LaPIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17087000
_cell_length_b 4.17087000
_cell_length_c 14.38553600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPIr
_chemical_formula_sum 'La4 P4 Ir4'
_cell_volume 250.25303669
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.25449900 1.0
La La1 1 0.00000000 0.50000000 0.00449900 1.0
La La2 1 0.00000000 0.00000000 0.75449900 1.0
La La3 1 0.50000000 0.00000000 0.50449900 1.0
P P4 1 0.00000000 0.00000000 0.33312500 1.0
P P5 1 0.50000000 0.00000000 0.08312500 1.0
P P6 1 0.50000000 0.50000000 0.83312500 1.0
P P7 1 0.00000000 0.50000000 0.58312500 1.0
Ir Ir8 1 0.00000000 0.00000000 0.16597600 1.0
Ir Ir9 1 0.00000000 0.50000000 0.41597600 1.0
Ir Ir10 1 0.50000000 0.50000000 0.66597600 1.0
Ir Ir11 1 0.50000000 0.00000000 0.91597600 1.0
|
[
[
2.9522774595526062,
1.019496210012141,
2.827969374923957
],
[
0.016675196013788154,
0.018022520516169496,
0.05988216045517213
],
[
1.0789168923701158,
3.3374110702453237,
3.874489656646644
],
[
2.161307774069841,
2.335937380749353,
-0.01247541330023408
],
[
0.45939203384407085,
2.6678297673430755,
1.6497189880710572
],
[
1.5417829155437965,
1.6663560778471045,
5.53668405812418
]
] |
[
[
4.017993145238544,
0,
-1.1188778554780932
],
[
-0.31157038156035904,
4.005894757983884,
-1.1188778556905825
],
[
0,
0,
7.77393014
]
] |
[
57,
57,
15,
15,
77,
77
] |
[
1,
1,
1
] | -1.195111
| 0
| 0
| 109
| 109
|
[
"Ir",
"La",
"P"
] |
mp-9251
|
mp-9251
|
TlTe3Pt2
|
# generated using pymatgen
data_TlTe3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06862729
_cell_length_b 8.06862729
_cell_length_c 6.06065300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999417
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlTe3Pt2
_chemical_formula_sum 'Tl2 Te6 Pt4'
_cell_volume 341.70346758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.68893200 1
Tl Tl1 1 0.33333300 0.66666700 0.31106800 1
Te Te2 1 0.83035300 0.16964700 0.22002700 1
Te Te3 1 0.83035300 0.66070600 0.22002700 1
Te Te4 1 0.33929400 0.16964700 0.22002700 1
Te Te5 1 0.66070600 0.83035300 0.77997300 1
Te Te6 1 0.16964700 0.83035300 0.77997300 1
Te Te7 1 0.16964700 0.33929400 0.77997300 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
Pt Pt9 1 0.00000000 0.50000000 0.00000000 1
Pt Pt10 1 0.50000000 0.00000000 0.00000000 1
Pt Pt11 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_TlTe3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06862729
_cell_length_b 8.06862729
_cell_length_c 6.06065300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlTe3Pt2
_chemical_formula_sum 'Tl2 Te6 Pt4'
_cell_volume 341.70344763
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.68893200 1.0
Tl Tl1 1 0.33333333 0.66666667 0.31106800 1.0
Te Te2 1 0.83035300 0.16964700 0.22002700 1.0
Te Te3 1 0.83035300 0.66070600 0.22002700 1.0
Te Te4 1 0.33929400 0.16964700 0.22002700 1.0
Te Te5 1 0.66070600 0.83035300 0.77997300 1.0
Te Te6 1 0.16964700 0.83035300 0.77997300 1.0
Te Te7 1 0.16964700 0.33929400 0.77997300 1.0
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt10 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt11 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.8852752074040011,
2.3292122057702147,
4.034313407996388
],
[
4.175377792596002,
4.658424411540428,
-4.7400722769605514e-7
],
[
4.727145702369001,
1.1854315892168974,
2.0532275001790907
],
[
4.727145702369001,
1.1854315892168974,
6.0153995485792
],
[
4.727145702369002,
4.616773438876844,
4.0343131752308725
],
[
1.3335072976310007,
2.3708631784337966,
-2.412417121338258e-7
],
[
1.3335072976310027,
5.802205028093743,
1.9810854338100694
],
[
1.3335072976310027,
5.802205028093743,
-1.9810866145900397
],
[
0,
0,
0
],
[
6.060653,
8.846417118393514e-17,
4.034313644999999
],
[
6.060653000000002,
3.4938183086553205,
2.017156466994581
],
[
6.060653000000002,
3.4938183086553205,
-2.01715717800542
]
] |
[
[
6.060653,
0,
3.711079648596402e-16
],
[
2.6752646832511312e-15,
6.987636617310641,
-4.0343143560108405
],
[
0,
0,
8.06862729
]
] |
[
81,
81,
52,
52,
52,
52,
52,
52,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.642505
| 0.11
| 0
| 164
| 164
|
[
"Tl",
"Te",
"Pt"
] |
mp-981393
|
mp-981393
|
Lu2HgAu
|
# generated using pymatgen
data_Lu2HgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07856252
_cell_length_b 5.07856252
_cell_length_c 5.07856252
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2HgAu
_chemical_formula_sum 'Lu2 Hg1 Au1'
_cell_volume 92.62056227
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.75000000 0.75000000 1
Lu Lu1 1 0.25000000 0.25000000 0.25000000 1
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Lu2HgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18217199
_cell_length_b 7.18217199
_cell_length_c 7.18217199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2HgAu
_chemical_formula_sum 'Lu8 Hg4 Au4'
_cell_volume 370.48224800
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu2 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu3 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu4 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu5 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu6 1 0.25000000 0.75000000 0.25000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg8 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg11 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
|
[
[
1.466054719009172,
1.0366572334019242,
2.5392812600000005
],
[
4.398164157027515,
3.1099717002057723,
7.617843779999999
],
[
0,
0,
0
],
[
2.932109438018343,
2.073314466803849,
5.07856252
]
] |
[
[
4.398164157027517,
0,
2.5392812599999997
],
[
1.466054719009171,
4.146628933607697,
2.53928126
],
[
0,
0,
5.078562519999999
]
] |
[
71,
71,
80,
79
] |
[
1,
1,
1
] | -0.677247
| 0
| 0.010916
| 225
| 225
|
[
"Lu",
"Hg",
"Au"
] |
mp-7104
|
mp-7104
|
CsCaF3
|
# generated using pymatgen
data_CsCaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58190000
_cell_length_b 4.58190000
_cell_length_c 4.58190000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCaF3
_chemical_formula_sum 'Cs1 Ca1 F3'
_cell_volume 96.19152709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.00000000 0.00000000 0.50000000 1
F F3 1 0.00000000 0.50000000 0.00000000 1
F F4 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CsCaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58190000
_cell_length_b 4.58190000
_cell_length_c 4.58190000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCaF3
_chemical_formula_sum 'Cs1 Ca1 F3'
_cell_volume 96.19152709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0
F F2 1 0.00000000 0.00000000 0.50000000 1.0
F F3 1 0.00000000 0.50000000 0.00000000 1.0
F F4 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
2.29095,
2.29095,
2.2909500000000005
],
[
0,
0,
0
],
[
0,
0,
2.29095
],
[
-1.4028022922533143e-16,
2.29095,
1.4028022922533143e-16
],
[
2.29095,
0,
1.4028022922533143e-16
]
] |
[
[
4.5819,
0,
2.8056045845066287e-16
],
[
-2.8056045845066287e-16,
4.5819,
2.8056045845066287e-16
],
[
0,
0,
4.5819
]
] |
[
55,
20,
9,
9,
9
] |
[
1,
1,
1
] | -3.722838
| 7.2341
| 0
| 221
| 221
|
[
"Cs",
"Ca",
"F"
] |
mp-1187361
|
mp-1187361
|
TbMg3
|
# generated using pymatgen
data_TbMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70313148
_cell_length_b 6.70313148
_cell_length_c 5.18546200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999490
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbMg3
_chemical_formula_sum 'Tb2 Mg6'
_cell_volume 201.77789475
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.25000000 1
Tb Tb1 1 0.33333300 0.66666700 0.75000000 1
Mg Mg2 1 0.16295400 0.32590800 0.25000000 1
Mg Mg3 1 0.67409200 0.83704600 0.25000000 1
Mg Mg4 1 0.16295400 0.83704600 0.25000000 1
Mg Mg5 1 0.83704600 0.16295400 0.75000000 1
Mg Mg6 1 0.32590800 0.16295400 0.75000000 1
Mg Mg7 1 0.83704600 0.67409200 0.75000000 1
|
# generated using pymatgen
data_TbMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70313148
_cell_length_b 6.70313148
_cell_length_c 5.18546200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbMg3
_chemical_formula_sum 'Tb2 Mg6'
_cell_volume 201.77788420
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.25000000 1.0
Tb Tb1 1 0.33333333 0.66666667 0.75000000 1.0
Mg Mg2 1 0.16295400 0.32590800 0.25000000 1.0
Mg Mg3 1 0.67409200 0.83704600 0.25000000 1.0
Mg Mg4 1 0.16295400 0.83704600 0.25000000 1.0
Mg Mg5 1 0.83704600 0.16295400 0.75000000 1.0
Mg Mg6 1 0.32590800 0.16295400 0.75000000 1.0
Mg Mg7 1 0.83704600 0.67409200 0.75000000 1.0
|
[
[
3.889096500000001,
1.9350274816386772,
3.351565567759741
],
[
1.2963655000000016,
3.8700549632773544,
-3.44480519196983e-7
],
[
3.8890965000000017,
4.859121040187183,
-1.7131130417311804
],
[
3.889096500000001,
1.8919228094576943,
-1.68403435562713e-7
],
[
3.8890965000000017,
4.859121040187184,
1.7131121766930586
],
[
1.2963655000000005,
0.9459614047288465,
1.638453046586163
],
[
1.2963655000000016,
3.9131596354583373,
3.3515653916826573
],
[
1.2963655000000005,
0.9459614047288465,
5.064678265010404
]
] |
[
[
5.185462,
0,
3.175179720200116e-16
],
[
2.2225156943295843e-15,
5.805082444916031,
-3.3515662567207785
],
[
0,
0,
6.70313148
]
] |
[
65,
65,
12,
12,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.068331
| 0
| 0.011182
| 194
| 194
|
[
"Mg",
"Tb"
] |
mp-1209282
|
mp-1209282
|
Rb3ScF6
|
# generated using pymatgen
data_Rb3ScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53651500
_cell_length_b 6.53651500
_cell_length_c 9.46651600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3ScF6
_chemical_formula_sum 'Rb6 Sc2 F12'
_cell_volume 404.46663095
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.25000000 1
Rb Rb1 1 0.00000000 0.50000000 0.75000000 1
Rb Rb2 1 0.50000000 0.00000000 0.25000000 1
Rb Rb3 1 0.50000000 0.00000000 0.75000000 1
Rb Rb4 1 0.00000000 0.00000000 0.50000000 1
Rb Rb5 1 0.50000000 0.50000000 0.00000000 1
Sc Sc6 1 0.00000000 0.00000000 0.00000000 1
Sc Sc7 1 0.50000000 0.50000000 0.50000000 1
F F8 1 0.14277600 0.27740400 0.00000000 1
F F9 1 0.85722400 0.72259600 0.00000000 1
F F10 1 0.72259600 0.14277600 0.00000000 1
F F11 1 0.35722400 0.77740400 0.50000000 1
F F12 1 0.27740400 0.85722400 0.00000000 1
F F13 1 0.64277600 0.22259600 0.50000000 1
F F14 1 0.77740400 0.64277600 0.50000000 1
F F15 1 0.22259600 0.35722400 0.50000000 1
F F16 1 0.00000000 0.00000000 0.21575000 1
F F17 1 0.00000000 0.00000000 0.78425000 1
F F18 1 0.50000000 0.50000000 0.28425000 1
F F19 1 0.50000000 0.50000000 0.71575000 1
|
# generated using pymatgen
data_Rb3ScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53651500
_cell_length_b 6.53651500
_cell_length_c 9.46651600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3ScF6
_chemical_formula_sum 'Rb6 Sc2 F12'
_cell_volume 404.46663095
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.25000000 1.0
Rb Rb1 1 0.00000000 0.50000000 0.75000000 1.0
Rb Rb2 1 0.50000000 0.00000000 0.25000000 1.0
Rb Rb3 1 0.50000000 0.00000000 0.75000000 1.0
Rb Rb4 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb5 1 0.50000000 0.50000000 0.00000000 1.0
Sc Sc6 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.14277600 0.27740400 0.00000000 1.0
F F9 1 0.85722400 0.72259600 0.00000000 1.0
F F10 1 0.72259600 0.14277600 0.00000000 1.0
F F11 1 0.35722400 0.77740400 0.50000000 1.0
F F12 1 0.27740400 0.85722400 0.00000000 1.0
F F13 1 0.64277600 0.22259600 0.50000000 1.0
F F14 1 0.77740400 0.64277600 0.50000000 1.0
F F15 1 0.22259600 0.35722400 0.50000000 1.0
F F16 1 0.00000000 0.00000000 0.21575000 1.0
F F17 1 0.00000000 0.00000000 0.78425000 1.0
F F18 1 0.50000000 0.50000000 0.28425000 1.0
F F19 1 0.50000000 0.50000000 0.71575000 1.0
|
[
[
-2.0012305430821652e-16,
3.2682575,
2.366629
],
[
-2.0012305430821652e-16,
3.2682575,
7.099887000000001
],
[
3.2682575,
0,
2.366629
],
[
3.2682575,
0,
7.099887000000001
],
[
0,
0,
4.733258
],
[
3.2682575,
3.2682575,
4.0024610861643304e-16
],
[
0,
0,
0
],
[
3.2682575,
3.2682575,
4.733258
],
[
0.9332574656399998,
1.8132554070599998,
1.6817540991845283e-16
],
[
5.60325753436,
4.72325959294,
6.323168073144132e-16
],
[
4.72325959294,
0.9332574656399999,
3.463617755056199e-16
],
[
2.3350000343599993,
5.08151290706,
4.733258000000001
],
[
1.8132554070599993,
5.60325753436,
4.541304417272461e-16
],
[
4.2015149656399995,
1.4550020929399998,
4.733258
],
[
5.08151290706,
4.2015149656399995,
4.733258000000001
],
[
1.4550020929399996,
2.3350000343599997,
4.733258
],
[
0,
0,
2.0424008270000003
],
[
0,
0,
7.424115173000001
],
[
3.2682575,
3.2682575,
2.6908571730000004
],
[
3.2682575,
3.2682575,
6.775658827000001
]
] |
[
[
6.536515,
0,
4.0024610861643304e-16
],
[
-4.0024610861643304e-16,
6.536515,
4.0024610861643304e-16
],
[
0,
0,
9.466516
]
] |
[
37,
37,
37,
37,
37,
37,
21,
21,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.546581
| 6.242
| 0
| 128
| 128
|
[
"F",
"Rb",
"Sc"
] |
mp-971941
|
mp-971941
|
Zn3Ni
|
# generated using pymatgen
data_Zn3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71843575
_cell_length_b 4.71843575
_cell_length_c 4.71843575
_cell_angle_alpha 134.40306642
_cell_angle_beta 134.40306642
_cell_angle_gamma 66.45912788
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Ni
_chemical_formula_sum 'Zn3 Ni1'
_cell_volume 52.77565246
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Zn Zn1 1 0.25000000 0.75000000 0.50000000 1
Zn Zn2 1 0.50000000 0.50000000 0.00000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zn3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65670200
_cell_length_b 3.65670200
_cell_length_c 7.89376999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Ni
_chemical_formula_sum 'Zn6 Ni2'
_cell_volume 105.55130469
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.00000000 0.75000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn2 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn3 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn4 1 0.50000000 0.00000000 0.25000000 1.0
Zn Zn5 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.3793671553999176,
0.8294967012427681,
0.9422790627965272
],
[
0.3960679746431825,
2.4884901037283047,
0.9422790625576787
],
[
1.3877175650215505,
1.6589934024855362,
-1.4169388123228972
],
[
0,
0,
0
]
] |
[
[
3.371016745778285,
0,
-1.4169388120840487
],
[
-0.5955816157351849,
3.3179868049710723,
-1.4169388125617455
],
[
0,
0,
4.71843575
]
] |
[
30,
30,
30,
28
] |
[
1,
1,
1
] | -0.16912
| 0
| 0.028257
| 139
| 139
|
[
"Ni",
"Zn"
] |
mp-3494
|
mp-3494
|
CeGa3Pd2
|
# generated using pymatgen
data_CeGa3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39963381
_cell_length_b 5.39963381
_cell_length_c 4.31960400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999772
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGa3Pd2
_chemical_formula_sum 'Ce1 Ga3 Pd2'
_cell_volume 109.06946754
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
Pd Pd4 1 0.66666700 0.33333300 0.00000000 1
Pd Pd5 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_CeGa3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39963381
_cell_length_b 5.39963381
_cell_length_c 4.31960400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGa3Pd2
_chemical_formula_sum 'Ce1 Ga3 Pd2'
_cell_volume 109.06946489
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd4 1 0.66666667 0.33333333 0.00000000 1.0
Pd Pd5 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.159802,
1.6194885993058747e-16,
2.6998169049999996
],
[
2.159802000000001,
2.3381100790142675,
1.3499083594584023
],
[
2.159802000000001,
2.338110079014268,
4.049725264458402
],
[
5.967743375439761e-16,
1.5587400526761783,
2.6998168429722686
],
[
4.319604000000001,
3.1174801053523575,
-1.2405546467121212e-7
]
] |
[
[
4.319604,
0,
2.644994606092052e-16
],
[
1.7903230126319284e-15,
4.676220158028536,
-2.6998170910831965
],
[
0,
0,
5.39963381
]
] |
[
58,
31,
31,
31,
46,
46
] |
[
1,
1,
1
] | -0.726809
| 0
| 0
| 191
| 191
|
[
"Ce",
"Ga",
"Pd"
] |
mp-755188
|
mp-755188
|
LiFe2F5
|
# generated using pymatgen
data_LiFe2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45043218
_cell_length_b 6.45043218
_cell_length_c 5.46987241
_cell_angle_alpha 88.94806282
_cell_angle_beta 88.94806282
_cell_angle_gamma 48.77996473
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe2F5
_chemical_formula_sum 'Li2 Fe4 F10'
_cell_volume 171.15554304
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.50000000 1
Li Li1 1 0.50000000 0.00000000 0.00000000 1
Fe Fe2 1 0.65892200 0.15126700 0.53830000 1
Fe Fe3 1 0.15126700 0.65892200 0.03830000 1
Fe Fe4 1 0.84873300 0.34107800 0.96170000 1
Fe Fe5 1 0.34107800 0.84873300 0.46170000 1
F F6 1 0.53126100 0.29203700 0.90607000 1
F F7 1 0.29203700 0.53126100 0.40607000 1
F F8 1 0.86850000 0.69297400 0.83783000 1
F F9 1 0.69297400 0.86850000 0.33783000 1
F F10 1 0.30702600 0.13150000 0.66217000 1
F F11 1 0.13150000 0.30702600 0.16217000 1
F F12 1 0.70796300 0.46873900 0.59393000 1
F F13 1 0.46873900 0.70796300 0.09393000 1
F F14 1 0.04542900 0.95457100 0.75000000 1
F F15 1 0.95457100 0.04542900 0.25000000 1
|
# generated using pymatgen
data_LiFe2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.74953800
_cell_length_b 5.32735000
_cell_length_c 5.46987241
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.15502887
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe2F5
_chemical_formula_sum 'Li4 Fe8 F20'
_cell_volume 342.31108627
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.50000000 1.0
Li Li1 1 0.75000000 0.75000000 0.00000000 1.0
Li Li2 1 0.25000000 0.75000000 0.50000000 1.0
Li Li3 1 0.25000000 0.25000000 0.00000000 1.0
Fe Fe4 1 0.59490550 0.74617250 0.53830000 1.0
Fe Fe5 1 0.59490550 0.25382750 0.03830000 1.0
Fe Fe6 1 0.90509450 0.24617250 0.96170000 1.0
Fe Fe7 1 0.90509450 0.75382750 0.46170000 1.0
Fe Fe8 1 0.09490550 0.24617250 0.53830000 1.0
Fe Fe9 1 0.09490550 0.75382750 0.03830000 1.0
Fe Fe10 1 0.40509450 0.74617250 0.96170000 1.0
Fe Fe11 1 0.40509450 0.25382750 0.46170000 1.0
F F12 1 0.58835100 0.88038800 0.90607000 1.0
F F13 1 0.58835100 0.11961200 0.40607000 1.0
F F14 1 0.71926300 0.41223700 0.83783000 1.0
F F15 1 0.71926300 0.58776300 0.33783000 1.0
F F16 1 0.78073700 0.91223700 0.66217000 1.0
F F17 1 0.78073700 0.08776300 0.16217000 1.0
F F18 1 0.91164900 0.38038800 0.59393000 1.0
F F19 1 0.91164900 0.61961200 0.09393000 1.0
F F20 1 0.00000000 0.95457100 0.75000000 1.0
F F21 1 0.00000000 0.04542900 0.25000000 1.0
F F22 1 0.08835100 0.38038800 0.90607000 1.0
F F23 1 0.08835100 0.61961200 0.40607000 1.0
F F24 1 0.21926300 0.91223700 0.83783000 1.0
F F25 1 0.21926300 0.08776300 0.33783000 1.0
F F26 1 0.28073700 0.41223700 0.66217000 1.0
F F27 1 0.28073700 0.58776300 0.16217000 1.0
F F28 1 0.41164900 0.88038800 0.59393000 1.0
F F29 1 0.41164900 0.11961200 0.09393000 1.0
F F30 1 0.50000000 0.45457100 0.75000000 1.0
F F31 1 0.50000000 0.54542900 0.25000000 1.0
|
[
[
2.4031919845586063,
2.7343805017792575,
2.075054315913448
],
[
-0.04553133770303416,
5.468761003558515,
3.124796147140807
],
[
4.093471115017924,
2.9438340482155487,
-0.6968238593720164
],
[
1.6531377187856093,
0.20945354643629113,
0.4701781768132139
],
[
3.1532462503316028,
5.259307457122224,
3.6799304550136798
],
[
0.7129128540992876,
2.5249269553429663,
4.846932491198912
],
[
3.3937219372097944,
4.955080282494264,
-0.5086335866849213
],
[
2.2557930187025446,
2.220699780715006,
0.06784612482228948
],
[
1.4515166283240595,
4.581892031611431,
2.069119777115852
],
[
0.6226450110306456,
1.8475115298321736,
2.5054700287717795
],
[
4.183738958086566,
3.621249473726342,
1.6446386030551154
],
[
3.3548673407931524,
0.8868689719470845,
2.0809888547110424
],
[
2.550590950414668,
3.2480612228435093,
4.082262507004605
],
[
1.4126620319074183,
0.5136807210642513,
4.658742218511816
],
[
0.1862691571962616,
4.101570752668886,
-0.17525437803020047
],
[
4.620114811920951,
1.3671902508896288,
-2.1250691701429036
]
] |
[
[
4.8519153068202465,
0,
-2.1999036053139114
],
[
-0.04553133770303416,
5.468761003558515,
-0.10041994285919291
],
[
0,
0,
6.45043218
]
] |
[
3,
3,
26,
26,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.656794
| 3.2456
| 0.078813
| 15
| 15
|
[
"F",
"Fe",
"Li"
] |
mp-1218953
|
mp-1218953
|
SnGe4Te4Se
|
# generated using pymatgen
data_SnGe4Te4Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.33123992
_cell_length_b 18.33123992
_cell_length_c 18.33123925
_cell_angle_alpha 13.22800837
_cell_angle_beta 13.22800837
_cell_angle_gamma 13.22800692
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnGe4Te4Se
_chemical_formula_sum 'Sn1 Ge4 Te4 Se1'
_cell_volume 280.57207551
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.40755700 0.40755700 0.40755700 1
Ge Ge1 1 0.80315300 0.80315300 0.80315300 1
Ge Ge2 1 0.20268600 0.20268600 0.20268600 1
Ge Ge3 1 0.60241000 0.60241000 0.60241000 1
Ge Ge4 1 0.00198700 0.00198700 0.00198700 1
Te Te5 1 0.49669000 0.49669000 0.49669000 1
Te Te6 1 0.89634800 0.89634800 0.89634800 1
Te Te7 1 0.29600100 0.29600100 0.29600100 1
Te Te8 1 0.69560500 0.69560500 0.69560500 1
Se Se9 1 0.10104100 0.10104100 0.10104100 1
|
# generated using pymatgen
data_SnGe4Te4Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22278219
_cell_length_b 4.22278219
_cell_length_c 54.50516920
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnGe4Te4Se
_chemical_formula_sum 'Sn3 Ge12 Te12 Se3'
_cell_volume 841.71620190
_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
Sn Sn0 1 0.33333333 0.66666667 0.25910967 1.0
Sn Sn1 1 0.00000000 0.00000000 0.59244300 1.0
Sn Sn2 1 0.66666667 0.33333333 0.92577633 1.0
Ge Ge3 1 0.00000000 0.00000000 0.19684700 1.0
Ge Ge4 1 0.66666667 0.33333333 0.13064733 1.0
Ge Ge5 1 0.33333333 0.66666667 0.06425667 1.0
Ge Ge6 1 0.66666667 0.33333333 0.33134633 1.0
Ge Ge7 1 0.66666667 0.33333333 0.53018033 1.0
Ge Ge8 1 0.33333333 0.66666667 0.46398067 1.0
Ge Ge9 1 0.00000000 0.00000000 0.39759000 1.0
Ge Ge10 1 0.33333333 0.66666667 0.66467967 1.0
Ge Ge11 1 0.33333333 0.66666667 0.86351367 1.0
Ge Ge12 1 0.00000000 0.00000000 0.79731400 1.0
Ge Ge13 1 0.66666667 0.33333333 0.73092333 1.0
Ge Ge14 1 0.00000000 0.00000000 0.99801300 1.0
Te Te15 1 0.33333333 0.66666667 0.16997667 1.0
Te Te16 1 0.00000000 0.00000000 0.10365200 1.0
Te Te17 1 0.66666667 0.33333333 0.03733233 1.0
Te Te18 1 0.00000000 0.00000000 0.30439500 1.0
Te Te19 1 0.00000000 0.00000000 0.50331000 1.0
Te Te20 1 0.66666667 0.33333333 0.43698533 1.0
Te Te21 1 0.33333333 0.66666667 0.37066567 1.0
Te Te22 1 0.66666667 0.33333333 0.63772833 1.0
Te Te23 1 0.66666667 0.33333333 0.83664333 1.0
Te Te24 1 0.33333333 0.66666667 0.77031867 1.0
Te Te25 1 0.00000000 0.00000000 0.70399900 1.0
Te Te26 1 0.33333333 0.66666667 0.97106167 1.0
Se Se27 1 0.66666667 0.33333333 0.23229233 1.0
Se Se28 1 0.33333333 0.66666667 0.56562567 1.0
Se Se29 1 0.00000000 0.00000000 0.89895900 1.0
|
[
[
2.5528635644406443,
1.4871073262217227,
14.64585835999638
],
[
5.030805581479884,
2.930570964004925,
11.606622165077336
],
[
1.2695885592008391,
0.7395673133391797,
7.381947078115394
],
[
3.773387623951223,
2.1980933326853127,
4.119712362896284
],
[
0.012446209738867349,
0.007250230660257493,
18.22389960372184
],
[
3.1111766055349888,
1.8123387350997955,
9.830808188023031
],
[
5.61456225818534,
3.2706239314848937,
6.5721388561226695
],
[
1.8540968942699918,
1.080058140748303,
2.3409812540357255
],
[
4.35714430065668,
2.5381463001652813,
17.416468303941613
],
[
0.6329026060517845,
0.3686817091812165,
12.872907493788952
]
] |
[
[
4.194678337381654,
0,
0.48637918749172726
],
[
2.0691413600855575,
3.648832742957973,
0.48637918749172726
],
[
0,
0,
18.33123925
]
] |
[
50,
32,
32,
32,
32,
52,
52,
52,
52,
34
] |
[
1,
1,
1
] | -0.386367
| 0.6235
| 0
| 160
| 160
|
[
"Ge",
"Se",
"Sn",
"Te"
] |
mp-404
|
mp-404
|
MnTe
|
# generated using pymatgen
data_MnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22004683
_cell_length_b 4.22004683
_cell_length_c 5.94606800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001302
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTe
_chemical_formula_sum 'Mn2 Te2'
_cell_volume 91.70541638
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Te Te2 1 0.33333300 0.66666700 0.25000000 1
Te Te3 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_MnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22004683
_cell_length_b 4.22004683
_cell_length_c 5.94606800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTe
_chemical_formula_sum 'Mn2 Te2'
_cell_volume 91.70542839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
Te Te2 1 0.33333333 0.66666667 0.25000000 1.0
Te Te3 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
2.973034
],
[
0,
0,
0
],
[
2.1100229997532205,
1.2182226665609337,
4.459551000000001
],
[
-5.2624741599603e-16,
2.4364453331218674,
1.4865170000000008
]
] |
[
[
4.220045999506442,
0,
1.1954417380033747e-15
],
[
-2.110022999753221,
3.6546679996828004,
2.584033421305718e-16
],
[
0,
0,
5.946068
]
] |
[
25,
25,
52,
52
] |
[
1,
1,
1
] | -0.293162
| 0
| 0.010232
| 194
| 194
|
[
"Mn",
"Te"
] |
mp-1215681
|
mp-1215681
|
YUAs2
|
# generated using pymatgen
data_YUAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11639000
_cell_length_b 4.11639000
_cell_length_c 5.80106100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YUAs2
_chemical_formula_sum 'Y1 U1 As2'
_cell_volume 98.29704476
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
U U1 1 0.00000000 0.00000000 0.50000000 1
As As2 1 0.00000000 0.00000000 0.00000000 1
As As3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_YUAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11639000
_cell_length_b 4.11639000
_cell_length_c 5.80106100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YUAs2
_chemical_formula_sum 'Y1 U1 As2'
_cell_volume 98.29704476
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
U U1 1 0.00000000 0.00000000 0.50000000 1.0
As As2 1 0.00000000 0.00000000 0.00000000 1.0
As As3 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.058195,
2.058195,
2.5205619187710867e-16
],
[
0,
0,
2.9005305
],
[
0,
0,
0
],
[
2.058195,
2.058195,
2.9005305000000003
]
] |
[
[
4.11639,
0,
2.5205619187710867e-16
],
[
-2.5205619187710867e-16,
4.11639,
2.5205619187710867e-16
],
[
0,
0,
5.801061
]
] |
[
39,
92,
33,
33
] |
[
1,
1,
1
] | -1.134169
| 0
| 0.000763
| 123
| 123
|
[
"As",
"U",
"Y"
] |
mp-12637
|
mp-12637
|
Ba2NdNbO6
|
# generated using pymatgen
data_Ba2NdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16532342
_cell_length_b 6.16532342
_cell_length_c 6.16532342
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NdNbO6
_chemical_formula_sum 'Ba2 Nd1 Nb1 O6'
_cell_volume 165.71147911
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76776600 0.76776600 0.23223400 1
O O5 1 0.76776600 0.23223400 0.76776600 1
O O6 1 0.23223400 0.76776600 0.23223400 1
O O7 1 0.76776600 0.23223400 0.23223400 1
O O8 1 0.23223400 0.23223400 0.76776600 1
O O9 1 0.23223400 0.76776600 0.76776600 1
|
# generated using pymatgen
data_Ba2NdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71908400
_cell_length_b 8.71908400
_cell_length_c 8.71908400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NdNbO6
_chemical_formula_sum 'Ba8 Nd4 Nb4 O24'
_cell_volume 662.84591574
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
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
Nb Nb12 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.76776600 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.26776600 1.0
O O18 1 0.00000000 0.50000000 0.73223400 1.0
O O19 1 0.00000000 0.23223400 0.00000000 1.0
O O20 1 0.73223400 0.50000000 0.00000000 1.0
O O21 1 0.00000000 0.76776600 0.00000000 1.0
O O22 1 0.76776600 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.76776600 1.0
O O24 1 0.00000000 0.00000000 0.23223400 1.0
O O25 1 0.00000000 0.73223400 0.50000000 1.0
O O26 1 0.73223400 0.00000000 0.50000000 1.0
O O27 1 0.00000000 0.26776600 0.50000000 1.0
O O28 1 0.26776600 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.76776600 1.0
O O30 1 0.50000000 0.50000000 0.23223400 1.0
O O31 1 0.50000000 0.23223400 0.50000000 1.0
O O32 1 0.23223400 0.50000000 0.50000000 1.0
O O33 1 0.50000000 0.76776600 0.50000000 1.0
O O34 1 0.26776600 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.26776600 1.0
O O36 1 0.50000000 0.00000000 0.73223400 1.0
O O37 1 0.50000000 0.73223400 0.00000000 1.0
O O38 1 0.23223400 0.00000000 0.00000000 1.0
O O39 1 0.50000000 0.26776600 0.00000000 1.0
|
[
[
5.339326704267155,
3.7754741195577255,
9.247985129999998
],
[
1.779775568089052,
1.258491373185909,
3.0826617099999982
],
[
3.5595511361781025,
2.5169827463718173,
6.165323419999998
],
[
0,
0,
0
],
[
5.465804675237835,
3.8649075505018096,
6.165323419999997
],
[
4.512677905707967,
1.169057942241826,
4.514459429120278
],
[
2.606424366648236,
3.8649075505018082,
7.816187410879717
],
[
2.606424366648235,
3.8649075505018096,
4.514459429120279
],
[
1.6532975971183708,
1.169057942241826,
6.165323419999998
],
[
4.512677905707969,
1.1690579422418252,
7.816187410879717
]
] |
[
[
5.339326704267156,
0,
3.082661709999999
],
[
1.7797755680890506,
5.033965492743634,
3.08266171
],
[
0,
0,
6.165323419999998
]
] |
[
56,
56,
60,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.358782
| 2.856
| 0.01558
| 225
| 225
|
[
"Ba",
"Nb",
"Nd",
"O"
] |
mp-1102447
|
mp-1102447
|
ReTe2
|
# generated using pymatgen
data_ReTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09984167
_cell_length_b 7.25039624
_cell_length_c 7.75133479
_cell_angle_alpha 73.92062788
_cell_angle_beta 76.09526259
_cell_angle_gamma 61.10476220
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReTe2
_chemical_formula_sum 'Re4 Te8'
_cell_volume 332.97176170
_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
Re Re0 1 0.98923400 0.70200800 0.49643800 1
Re Re1 1 0.01076600 0.29799200 0.50356200 1
Re Re2 1 0.57649000 0.67859100 0.48908800 1
Re Re3 1 0.42351000 0.32140900 0.51091200 1
Te Te4 1 0.90080000 0.61997000 0.21740100 1
Te Te5 1 0.09920000 0.38003000 0.78259900 1
Te Te6 1 0.35309800 0.66166600 0.25313300 1
Te Te7 1 0.64690200 0.33833400 0.74686700 1
Te Te8 1 0.61188100 0.89285600 0.70583600 1
Te Te9 1 0.38811900 0.10714400 0.29416400 1
Te Te10 1 0.15718900 0.86332100 0.67826400 1
Te Te11 1 0.84281100 0.13667900 0.32173600 1
|
# generated using pymatgen
data_ReTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09984167
_cell_length_b 7.25039624
_cell_length_c 7.75133479
_cell_angle_alpha 73.92062788
_cell_angle_beta 76.09526259
_cell_angle_gamma 61.10476220
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReTe2
_chemical_formula_sum 'Re4 Te8'
_cell_volume 332.97176173
_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
Re Re0 1 0.98923400 0.70200800 0.49643800 1.0
Re Re1 1 0.01076600 0.29799200 0.50356200 1.0
Re Re2 1 0.57649000 0.67859100 0.48908800 1.0
Re Re3 1 0.42351000 0.32140900 0.51091200 1.0
Te Te4 1 0.90080000 0.61997000 0.21740100 1.0
Te Te5 1 0.09920000 0.38003000 0.78259900 1.0
Te Te6 1 0.35309800 0.66166600 0.25313300 1.0
Te Te7 1 0.64690200 0.33833400 0.74686700 1.0
Te Te8 1 0.61188100 0.89285600 0.70583600 1.0
Te Te9 1 0.38811900 0.10714400 0.29416400 1.0
Te Te10 1 0.15718900 0.86332100 0.67826400 1.0
Te Te11 1 0.84281100 0.13667900 0.32173600 1.0
|
[
[
9.002303638458566,
4.375632013013524,
6.945565093899881
],
[
1.001573396234192,
1.857390991017091,
4.520053653616339
],
[
6.0848820373852615,
4.2296733133281395,
6.137364780831798
],
[
3.9189949973074953,
2.003349690702476,
5.328253966684423
],
[
8.13752567087085,
3.864287271808861,
4.467030919582298
],
[
1.8663513638219078,
2.3687357322217544,
6.998587827933924
],
[
4.4926387421336065,
4.1241793989849205,
3.893270464758392
],
[
5.511238292559151,
2.1088436050456942,
7.572348282757829
],
[
6.99560029813482,
5.565191987286759,
8.30810610836457
],
[
3.008276736557936,
0.6678310167438563,
3.157512639151651
],
[
3.770042060011697,
5.381099652862715,
7.259302926853375
],
[
6.23383497468106,
0.8519233511679004,
4.206315820662845
]
] |
[
[
6.891792278860452,
0,
1.7061509089490998
],
[
3.1120847558323055,
6.233023004030615,
2.0081330485671214
],
[
0,
0,
7.75133479
]
] |
[
75,
75,
75,
75,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.37809
| 0.6617
| 0.058174
| 2
| 2
|
[
"Re",
"Te"
] |
mp-972530
|
mp-972530
|
Sm2AgRh
|
# generated using pymatgen
data_Sm2AgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08697851
_cell_length_b 5.08697851
_cell_length_c 5.08697851
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2AgRh
_chemical_formula_sum 'Sm2 Ag1 Rh1'
_cell_volume 93.08178670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.25000000 0.25000000 0.25000000 1
Sm Sm1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sm2AgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19407400
_cell_length_b 7.19407400
_cell_length_c 7.19407400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2AgRh
_chemical_formula_sum 'Sm8 Ag4 Rh4'
_cell_volume 372.32714686
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75000000 0.25000000 0.75000000 1.0
Sm Sm1 1 0.75000000 0.25000000 0.25000000 1.0
Sm Sm2 1 0.75000000 0.75000000 0.25000000 1.0
Sm Sm3 1 0.75000000 0.75000000 0.75000000 1.0
Sm Sm4 1 0.25000000 0.25000000 0.25000000 1.0
Sm Sm5 1 0.25000000 0.25000000 0.75000000 1.0
Sm Sm6 1 0.25000000 0.75000000 0.75000000 1.0
Sm Sm7 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.405452618165512,
3.1151254205008634,
7.630467765000001
],
[
1.4684842060551704,
1.0383751401669536,
2.5434892549999994
],
[
2.9369684121103417,
2.076750280333909,
5.08697851
],
[
0,
0,
0
]
] |
[
[
4.405452618165512,
0,
2.5434892550000003
],
[
1.4684842060551708,
4.153500560667818,
2.5434892550000003
],
[
0,
0,
5.08697851
]
] |
[
62,
62,
47,
45
] |
[
1,
1,
1
] | -0.491871
| 0
| 0.021457
| 225
| 225
|
[
"Sm",
"Ag",
"Rh"
] |
mp-979912
|
mp-979912
|
Yb5Sn3
|
# generated using pymatgen
data_Yb5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34296249
_cell_length_b 9.34296249
_cell_length_c 6.68429300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000344
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5Sn3
_chemical_formula_sum 'Yb10 Sn6'
_cell_volume 505.30698927
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.33333300 0.66666700 0.00000000 1
Yb Yb1 1 0.66666700 0.33333300 0.50000000 1
Yb Yb2 1 0.66666700 0.33333300 0.00000000 1
Yb Yb3 1 0.33333300 0.66666700 0.50000000 1
Yb Yb4 1 0.26897300 0.00000000 0.25000000 1
Yb Yb5 1 0.73102700 0.00000000 0.75000000 1
Yb Yb6 1 0.00000000 0.26897300 0.25000000 1
Yb Yb7 1 0.73102700 0.73102700 0.25000000 1
Yb Yb8 1 0.26897300 0.26897300 0.75000000 1
Yb Yb9 1 0.00000000 0.73102700 0.75000000 1
Sn Sn10 1 0.61250900 0.00000000 0.25000000 1
Sn Sn11 1 0.38749100 0.00000000 0.75000000 1
Sn Sn12 1 0.00000000 0.61250900 0.25000000 1
Sn Sn13 1 0.38749100 0.38749100 0.25000000 1
Sn Sn14 1 0.61250900 0.61250900 0.75000000 1
Sn Sn15 1 0.00000000 0.38749100 0.75000000 1
|
# generated using pymatgen
data_Yb5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34296249
_cell_length_b 9.34296249
_cell_length_c 6.68429300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5Sn3
_chemical_formula_sum 'Yb10 Sn6'
_cell_volume 505.30700722
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.33333333 0.66666667 0.00000000 1.0
Yb Yb1 1 0.66666667 0.33333333 0.50000000 1.0
Yb Yb2 1 0.66666667 0.33333333 0.00000000 1.0
Yb Yb3 1 0.33333333 0.66666667 0.50000000 1.0
Yb Yb4 1 0.26897300 0.00000000 0.25000000 1.0
Yb Yb5 1 0.73102700 0.00000000 0.75000000 1.0
Yb Yb6 1 0.00000000 0.26897300 0.25000000 1.0
Yb Yb7 1 0.73102700 0.73102700 0.25000000 1.0
Yb Yb8 1 0.26897300 0.26897300 0.75000000 1.0
Yb Yb9 1 0.00000000 0.73102700 0.75000000 1.0
Sn Sn10 1 0.61250900 0.00000000 0.25000000 1.0
Sn Sn11 1 0.38749100 0.00000000 0.75000000 1.0
Sn Sn12 1 0.00000000 0.61250900 0.25000000 1.0
Sn Sn13 1 0.38749100 0.38749100 0.25000000 1.0
Sn Sn14 1 0.61250900 0.61250900 0.75000000 1.0
Sn Sn15 1 0.00000000 0.38749100 0.75000000 1.0
|
[
[
2.0651918724452743e-15,
5.3941617216483415,
3.238618410984481e-7
],
[
3.342146500000001,
2.6970808608241703,
4.671481406930921
],
[
1.032595936222637e-15,
2.6970808608241703,
4.671481406930921
],
[
3.3421465000000024,
5.3941617216483415,
3.238618410984481e-7
],
[
5.013219750000003,
5.9149167913371326,
3.41497927521624
],
[
1.6710732500000016,
2.1763257911353784,
1.2565024555765218
],
[
5.01321975,
2.974357130645088e-18,
2.5130046498227703
],
[
5.013219750000001,
2.1763257911353784,
-1.2565021942462473
],
[
1.671073250000003,
5.9149167913371326,
5.92798392503901
],
[
1.6710732500000038,
8.091242582472512,
2.1584770809699902
],
[
5.013219750000001,
3.1352836795248558,
1.8101571273466184
],
[
1.6710732500000027,
4.955958902947656,
2.861324603446143
],
[
5.013219750000003,
8.091242582472512,
1.0511678525801713
],
[
5.013219750000002,
4.955958902947656,
-2.8613240083412665
],
[
1.6710732500000012,
3.1352836795248558,
-1.810156750865971
],
[
1.6710732500000038,
8.091242582472512,
-1.0511668809946495
]
] |
[
[
6.684293,
0,
4.09294901350653e-16
],
[
3.0977878086679115e-15,
8.091242582472512,
-4.671480759207239
],
[
0,
0,
9.34296249
]
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.598182
| 0
| 0.050974
| 193
| 193
|
[
"Sn",
"Yb"
] |
mp-10495
|
mp-10495
|
NdCuS2
|
# generated using pymatgen
data_NdCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20357000
_cell_length_b 6.51151000
_cell_length_c 6.88912755
_cell_angle_alpha 82.45615546
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCuS2
_chemical_formula_sum 'Nd4 Cu4 S8'
_cell_volume 320.34533350
_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 0.94987700 0.80909900 0.79979300 1
Nd Nd1 1 0.44987700 0.19090100 0.70020700 1
Nd Nd2 1 0.05012300 0.19090100 0.20020700 1
Nd Nd3 1 0.55012300 0.80909900 0.29979300 1
Cu Cu4 1 0.66385200 0.42566400 0.04885800 1
Cu Cu5 1 0.33614800 0.57433600 0.95114200 1
Cu Cu6 1 0.16385200 0.57433600 0.45114200 1
Cu Cu7 1 0.83614800 0.42566400 0.54885800 1
S S8 1 0.72604000 0.08479500 0.00127100 1
S S9 1 0.22604000 0.91520500 0.49872900 1
S S10 1 0.27396000 0.91520500 0.99872900 1
S S11 1 0.77396000 0.08479500 0.50127100 1
S S12 1 0.11425300 0.41023000 0.77763900 1
S S13 1 0.38574700 0.41023000 0.27763900 1
S S14 1 0.88574700 0.58977000 0.22236100 1
S S15 1 0.61425300 0.58977000 0.72236100 1
|
# generated using pymatgen
data_NdCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51151000
_cell_length_b 7.20357000
_cell_length_c 6.88912755
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.54384454
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCuS2
_chemical_formula_sum 'Nd4 Cu4 S8'
_cell_volume 320.34533369
_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 0.19090100 0.05012300 0.79979300 1.0
Nd Nd1 1 0.80909900 0.55012300 0.70020700 1.0
Nd Nd2 1 0.80909900 0.94987700 0.20020700 1.0
Nd Nd3 1 0.19090100 0.44987700 0.29979300 1.0
Cu Cu4 1 0.57433600 0.33614800 0.04885800 1.0
Cu Cu5 1 0.42566400 0.66385200 0.95114200 1.0
Cu Cu6 1 0.42566400 0.83614800 0.45114200 1.0
Cu Cu7 1 0.57433600 0.16385200 0.54885800 1.0
S S8 1 0.91520500 0.27396000 0.00127100 1.0
S S9 1 0.08479500 0.77396000 0.49872900 1.0
S S10 1 0.08479500 0.72604000 0.99872900 1.0
S S11 1 0.91520500 0.22604000 0.50127100 1.0
S S12 1 0.58977000 0.88574700 0.77763900 1.0
S S13 1 0.58977000 0.61425300 0.27763900 1.0
S S14 1 0.41023000 0.11425300 0.22236100 1.0
S S15 1 0.41023000 0.38574700 0.72236100 1.0
|
[
[
0.5196905890062454,
5.462186296658482,
0.36106453911000064
],
[
4.635162410675383,
4.782063709265206,
3.962849539110001
],
[
5.087381410781507,
1.3673137072906423,
6.84250546089
],
[
0.9719095891123695,
2.0474362946839197,
3.240720460890001
],
[
3.69560557554563,
0.3336757111929463,
2.4214656483600003
],
[
1.9114664242421222,
6.495824292756179,
4.782104351640001
],
[
2.3636854243482466,
3.0810742907816158,
6.02325064836
],
[
3.243386575439506,
3.748425713167508,
1.1803193516400003
],
[
5.958216968851731,
0.008680294505019328,
1.9734900372000002
],
[
0.10107403104214609,
3.406069707469543,
5.5752750372
],
[
-0.35114496906397796,
6.8208197094441045,
5.2300799628000005
],
[
5.505997968745607,
3.4234302964795815,
1.6282949628000007
],
[
3.136966990652948,
5.3108855535709925,
6.380540516790001
],
[
3.589185990759072,
1.896135551596431,
4.42481448321
],
[
2.4701050091348042,
1.518614450378131,
0.8230294832100006
],
[
2.01788600902868,
4.933364452352693,
2.77875551679
]
] |
[
[
6.51151,
0,
3.9871499395579913e-16
],
[
-0.9044380002122482,
6.829500003949124,
4.218374001512674e-16
],
[
0,
0,
7.20357
]
] |
[
60,
60,
60,
60,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.628393
| 1.3936
| 0
| 14
| 14
|
[
"Cu",
"Nd",
"S"
] |
mp-568661
|
mp-568661
|
Cd(InSe2)2
|
# generated using pymatgen
data_Cd(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37051270
_cell_length_b 7.37051270
_cell_length_c 7.37051270
_cell_angle_alpha 132.91162529
_cell_angle_beta 132.91162529
_cell_angle_gamma 68.79296909
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(InSe2)2
_chemical_formula_sum 'Cd1 In2 Se4'
_cell_volume 210.87415628
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.50000000 0.00000000 1
In In1 1 0.25000000 0.75000000 0.50000000 1
In In2 1 0.75000000 0.25000000 0.50000000 1
Se Se3 1 0.34230700 0.89240700 0.00000000 1
Se Se4 1 0.65769300 0.65769300 0.55010000 1
Se Se5 1 0.89240700 0.34230700 0.00000000 1
Se Se6 1 0.10759300 0.10759300 0.44990000 1
|
# generated using pymatgen
data_Cd(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88839400
_cell_length_b 5.88839400
_cell_length_c 12.16353000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(InSe2)2
_chemical_formula_sum 'Cd2 In4 Se8'
_cell_volume 421.74831245
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.50000000 1.0
In In2 1 0.50000000 0.00000000 0.75000000 1.0
In In3 1 0.00000000 0.50000000 0.75000000 1.0
In In4 1 0.00000000 0.50000000 0.25000000 1.0
In In5 1 0.50000000 0.00000000 0.25000000 1.0
Se Se6 1 0.22495000 0.22495000 0.88264300 1.0
Se Se7 1 0.72495000 0.27505000 0.61735700 1.0
Se Se8 1 0.77505000 0.77505000 0.88264300 1.0
Se Se9 1 0.27505000 0.72495000 0.61735700 1.0
Se Se10 1 0.72495000 0.72495000 0.38264300 1.0
Se Se11 1 0.22495000 0.77505000 0.11735700 1.0
Se Se12 1 0.27505000 0.27505000 0.38264300 1.0
Se Se13 1 0.77505000 0.22495000 0.11735700 1.0
|
[
[
2.186647303981555,
2.6500056684527924,
-2.3521554947104955
],
[
0.5808716423481597,
3.975008502679189,
1.3331008553346124
],
[
3.7924229656149486,
1.325002834226396,
1.333100855244394
],
[
1.4970093573680279,
1.8142309807021402,
0.11964393601206846
],
[
3.440084951603889,
0.5702441197716822,
3.8404785121575533
],
[
3.9027587212085346,
4.729767217133902,
-2.46819753926842
],
[
-0.0932638142542331,
3.4857803562034446,
3.8404785122568112
]
] |
[
[
5.398198627248345,
0,
-2.3521554948007157
],
[
-1.0249040192852352,
5.300011336905585,
-2.3521554946202783
],
[
0,
0,
7.3705127
]
] |
[
48,
49,
49,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.839114
| 1.2261
| 0.002655
| 121
| 121
|
[
"Cd",
"In",
"Se"
] |
mp-761572
|
mp-761572
|
Li2TiCoO4
|
# generated using pymatgen
data_Li2TiCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24924995
_cell_length_b 5.24931644
_cell_length_c 5.75465200
_cell_angle_alpha 90.00002829
_cell_angle_beta 89.99996939
_cell_angle_gamma 113.52187978
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiCoO4
_chemical_formula_sum 'Li4 Ti2 Co2 O8'
_cell_volume 145.39340548
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000100 0.74999700 1
Li Li1 1 0.50000100 0.00000000 0.25000200 1
Li Li2 1 0.49999900 0.49999900 0.00000000 1
Li Li3 1 0.00000000 0.00000000 0.50000000 1
Ti Ti4 1 0.00000100 0.49999600 0.24999900 1
Ti Ti5 1 0.49999600 0.00000100 0.75000200 1
Co Co6 1 0.50000000 0.50000000 0.50000500 1
Co Co7 1 0.99999600 0.99999600 0.00000500 1
O O8 1 0.22301800 0.27700800 0.25000800 1
O O9 1 0.72300100 0.77698500 0.74998400 1
O O10 1 0.77698500 0.72300100 0.25001000 1
O O11 1 0.27700800 0.22301800 0.74998600 1
O O12 1 0.25098900 0.74900700 0.00000000 1
O O13 1 0.75098200 0.24902000 0.50000000 1
O O14 1 0.74900600 0.25098800 0.00000000 1
O O15 1 0.24901900 0.75098100 0.50000100 1
|
# generated using pymatgen
data_Li2TiCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06914086
_cell_length_b 4.06914086
_cell_length_c 8.78090466
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiCoO4
_chemical_formula_sum 'Li4 Ti2 Co2 O8'
_cell_volume 145.39340551
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.25000000 1.0
Li Li1 1 0.00000000 0.00000000 0.00000000 1.0
Li Li2 1 0.50000000 0.00000000 0.75000000 1.0
Li Li3 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti4 1 0.50000000 0.00000000 0.25000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.75000000 1.0
Co Co6 1 0.50000000 0.50000000 0.00000000 1.0
Co Co7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.50000000 0.00000000 0.47300650 1.0
O O9 1 0.50000000 0.00000000 0.02699350 1.0
O O10 1 0.50000000 0.50000000 0.25098600 1.0
O O11 1 0.00000000 0.00000000 0.24901400 1.0
O O12 1 0.00000000 0.50000000 0.97300650 1.0
O O13 1 0.00000000 0.50000000 0.52699350 1.0
O O14 1 0.00000000 0.00000000 0.75098600 1.0
O O15 1 0.50000000 0.50000000 0.74901400 1.0
|
[
[
0.5296917962210674,
4.813077884939788,
1.4386787555061262
],
[
-1.0474879315192,
2.406543755547779,
4.3159760884996805
],
[
1.5771692291073873,
2.4065341293920093,
5.754651893741262
],
[
0,
0,
2.877326
],
[
2.624635127762248,
0.00000481307788490929,
4.315996050573394
],
[
-1.0474722073443945,
2.4065196901583543,
1.4386500885162947
],
[
1.577172383452154,
2.406538942469894,
2.87729712048105
],
[
3.1543321495252408,
4.813058632628248,
5.75462301422295
],
[
0.9868862558210304,
1.0734030037435016,
4.3159430553236975
],
[
2.5639735195135067,
3.479860123889352,
1.438755060700809
],
[
2.1674994700162182,
3.7396893204299415,
4.315931148437317
],
[
0.590368140595063,
1.333261078751401,
1.4387433663238265
],
[
3.4059599135161474,
1.2080296052631525,
0.0000012374578253537443
],
[
-0.2661012371156287,
3.614534856187852,
2.8773245393830704
],
[
-0.2516309183356739,
3.6050242142872104,
-0.0000014499746625772427
],
[
3.4204491583647036,
1.1985478418298212,
2.8773214934468174
]
] |
[
[
5.249316439999362,
0,
0.000002591869130252137
],
[
-2.0949716730950536,
4.813077884939788,
-0.000002804387030065135
],
[
0,
0,
5.754652
]
] |
[
3,
3,
3,
3,
22,
22,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.499707
| 0.2076
| 0.057854
| 119
| 119
|
[
"Co",
"Li",
"O",
"Ti"
] |
mp-1210237
|
mp-1210237
|
NaEuCu2F8
|
# generated using pymatgen
data_NaEuCu2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47470644
_cell_length_b 6.47470644
_cell_length_c 6.47470644
_cell_angle_alpha 129.44127665
_cell_angle_beta 129.44127665
_cell_angle_gamma 74.30156966
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEuCu2F8
_chemical_formula_sum 'Na1 Eu1 Cu2 F8'
_cell_volume 157.80706426
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Cu Cu3 1 0.25000000 0.75000000 0.50000000 1
F F4 1 0.44507300 0.29567900 0.49202200 1
F F5 1 0.80365700 0.95305200 0.50797800 1
F F6 1 0.29567900 0.80365700 0.85060500 1
F F7 1 0.19634300 0.70432100 0.14939500 1
F F8 1 0.95305200 0.44507300 0.14939500 1
F F9 1 0.55492700 0.04694800 0.85060500 1
F F10 1 0.04694800 0.19634300 0.49202200 1
F F11 1 0.70432100 0.55492700 0.50797800 1
|
# generated using pymatgen
data_NaEuCu2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52981600
_cell_length_b 5.52981600
_cell_length_c 10.32131600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEuCu2F8
_chemical_formula_sum 'Na2 Eu2 Cu4 F16'
_cell_volume 315.61412846
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu2 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu3 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.25000000 1.0
F F8 1 0.32070800 0.17131400 0.87563500 1.0
F F9 1 0.67929200 0.82868600 0.87563500 1.0
F F10 1 0.17131400 0.67929200 0.87563500 1.0
F F11 1 0.82070800 0.32868600 0.62436500 1.0
F F12 1 0.82868600 0.32070800 0.87563500 1.0
F F13 1 0.17929200 0.67131400 0.62436500 1.0
F F14 1 0.67131400 0.82070800 0.62436500 1.0
F F15 1 0.32868600 0.17929200 0.62436500 1.0
F F16 1 0.82070800 0.67131400 0.37563500 1.0
F F17 1 0.17929200 0.32868600 0.37563500 1.0
F F18 1 0.67131400 0.17929200 0.37563500 1.0
F F19 1 0.32070800 0.82868600 0.12436500 1.0
F F20 1 0.32868600 0.82070800 0.37563500 1.0
F F21 1 0.67929200 0.17131400 0.12436500 1.0
F F22 1 0.17131400 0.32070800 0.12436500 1.0
F F23 1 0.82868600 0.67929200 0.12436500 1.0
|
[
[
1.9425342239452035,
2.4371579846322926,
-2.361409376029944
],
[
0,
0,
0
],
[
3.4713976460252414,
1.218578992316146,
0.8759438440123981
],
[
0.41367080186516597,
3.6557369769484382,
0.8759438439277154
],
[
1.1626457524764173,
4.645471708823581,
-1.6910893896743064
],
[
3.688755770457771,
1.441232871476183,
-0.985522130236597
],
[
0.9821289521067872,
2.1694313057044656,
-0.13876087200732032
],
[
0.929410195761147,
0.22883938612503382,
4.289736583981311
],
[
3.8692764558958492,
3.917278148911268,
-2.537855370722334
],
[
1.9893251770854796,
3.43308797210437,
1.890650311809818
],
[
-0.38409712333995116,
2.7048846635601183,
3.4429753256406967
],
[
3.30282861111813,
0.9570378203533161,
2.737416292969184
]
] |
[
[
5.000261068105279,
0,
-2.3614093759452603
],
[
-1.1151926202148716,
4.874315969264584,
-2.361409376114627
],
[
0,
0,
6.47470644
]
] |
[
11,
63,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.723602
| 0
| 0.00469
| 97
| 97
|
[
"Cu",
"Eu",
"F",
"Na"
] |
mp-10390
|
mp-10390
|
Ta2O5
|
# generated using pymatgen
data_Ta2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92842192
_cell_length_b 6.92842192
_cell_length_c 5.59861841
_cell_angle_alpha 77.70871702
_cell_angle_beta 77.70871702
_cell_angle_gamma 41.68230117
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2O5
_chemical_formula_sum 'Ta4 O10'
_cell_volume 174.02080403
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38735900 0.89468100 0.23077700 1
Ta Ta1 1 0.10531900 0.61264100 0.26922300 1
Ta Ta2 1 0.61264100 0.10531900 0.76922300 1
Ta Ta3 1 0.89468100 0.38735900 0.73077700 1
O O4 1 0.72679500 0.86377200 0.12756700 1
O O5 1 0.13622800 0.27320500 0.37243300 1
O O6 1 0.27320500 0.13622800 0.87243300 1
O O7 1 0.86377200 0.72679500 0.62756700 1
O O8 1 0.89122800 0.10877200 0.75000000 1
O O9 1 0.10877200 0.89122800 0.25000000 1
O O10 1 0.33789300 0.43846800 0.98332000 1
O O11 1 0.56153200 0.66210700 0.51668000 1
O O12 1 0.66210700 0.56153200 0.01668000 1
O O13 1 0.43846800 0.33789300 0.48332000 1
|
# generated using pymatgen
data_Ta2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.95019599
_cell_length_b 4.92996400
_cell_length_c 5.59861841
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.16673937
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2O5
_chemical_formula_sum 'Ta8 O20'
_cell_volume 348.04160762
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.14102000 0.75366100 0.76922300 1.0
Ta Ta1 1 0.35898000 0.25366100 0.73077700 1.0
Ta Ta2 1 0.35898000 0.74633900 0.23077700 1.0
Ta Ta3 1 0.14102000 0.24633900 0.26922300 1.0
Ta Ta4 1 0.64102000 0.25366100 0.76922300 1.0
Ta Ta5 1 0.85898000 0.75366100 0.73077700 1.0
Ta Ta6 1 0.85898000 0.24633900 0.23077700 1.0
Ta Ta7 1 0.64102000 0.74633900 0.26922300 1.0
O O8 1 0.29528350 0.56848850 0.87243300 1.0
O O9 1 0.20471650 0.06848850 0.62756700 1.0
O O10 1 0.20471650 0.93151150 0.12756700 1.0
O O11 1 0.29528350 0.43151150 0.37243300 1.0
O O12 1 0.00000000 0.10877200 0.25000000 1.0
O O13 1 0.00000000 0.89122800 0.75000000 1.0
O O14 1 0.38818050 0.05028750 0.01668000 1.0
O O15 1 0.11181950 0.55028750 0.48332000 1.0
O O16 1 0.11181950 0.44971250 0.98332000 1.0
O O17 1 0.38818050 0.94971250 0.51668000 1.0
O O18 1 0.79528350 0.06848850 0.87243300 1.0
O O19 1 0.70471650 0.56848850 0.62756700 1.0
O O20 1 0.70471650 0.43151150 0.12756700 1.0
O O21 1 0.79528350 0.93151150 0.37243300 1.0
O O22 1 0.50000000 0.60877200 0.25000000 1.0
O O23 1 0.50000000 0.39122800 0.75000000 1.0
O O24 1 0.88818050 0.55028750 0.01668000 1.0
O O25 1 0.61181950 0.05028750 0.48332000 1.0
O O26 1 0.61181950 0.94971250 0.98332000 1.0
O O27 1 0.88818050 0.44971250 0.51668000 1.0
|
[
[
0.3805387511710423,
1.2580665073830017,
4.514552913725209
],
[
1.6625657238190352,
1.467652492740498,
0.9538027599345559
],
[
3.7731409408200123,
4.193371492863998,
-0.531948682923486
],
[
2.491113968172019,
3.9837855075065023,
3.028801470867169
],
[
0.5697771347167612,
0.6954235913775091,
2.4457442772531275
],
[
3.1796542967077857,
2.030295408745991,
2.3730358634657707
],
[
3.5839025572742926,
4.756014408869491,
1.5368599535485976
],
[
0.9740253952832691,
3.4211425915010087,
1.6095683673359538
],
[
3.7659534286979635,
4.08857850018525,
-2.4570735191396516
],
[
0.3877262632930903,
1.3628595000617505,
-0.48874417005862436
],
[
2.141050962960476,
5.36050801440288,
-0.6074108785201038
],
[
1.322380287454702,
2.81664898596762,
4.170499251521378
],
[
2.0126287290305775,
0.0909299858441201,
4.590015109321828
],
[
2.831299404536352,
2.63478901427938,
-0.1878950207196567
]
] |
[
[
4.607398389162723,
0,
-1.7539740861652422
],
[
-0.45371869717166907,
5.451438000246999,
-1.1918436030330342
],
[
0,
0,
6.92842192
]
] |
[
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.327022
| 3.1007
| 0.00855
| 15
| 15
|
[
"Ta",
"O"
] |
mp-28458
|
mp-28458
|
ErSeI
|
# generated using pymatgen
data_ErSeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20281400
_cell_length_b 5.61328000
_cell_length_c 9.81979800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSeI
_chemical_formula_sum 'Er2 Se2 I2'
_cell_volume 231.66446928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.88364700 1
Er Er1 1 0.00000000 0.50000000 0.11635300 1
Se Se2 1 0.50000000 0.50000000 0.92074500 1
Se Se3 1 0.00000000 0.00000000 0.07925500 1
I I4 1 0.00000000 0.00000000 0.66144100 1
I I5 1 0.50000000 0.50000000 0.33855900 1
|
# generated using pymatgen
data_ErSeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20281400
_cell_length_b 5.61328000
_cell_length_c 9.81979800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSeI
_chemical_formula_sum 'Er2 Se2 I2'
_cell_volume 231.66446928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.88364700 1.0
Er Er1 1 0.00000000 0.50000000 0.11635300 1.0
Se Se2 1 0.50000000 0.50000000 0.92074500 1.0
Se Se3 1 0.00000000 0.00000000 0.07925500 1.0
I I4 1 0.00000000 0.00000000 0.66144100 1.0
I I5 1 0.50000000 0.50000000 0.33855900 1.0
|
[
[
2.101407,
0,
8.677235043306
],
[
-1.7185713461794635e-16,
2.80664,
1.142562956694
],
[
2.101407,
2.80664,
9.04152990951
],
[
0,
0,
0.7782680904900001
],
[
0,
0,
6.495217008918
],
[
2.101407,
2.80664,
3.3245809910820006
]
] |
[
[
4.202814,
0,
2.573481356255842e-16
],
[
-3.437142692358927e-16,
5.61328,
3.437142692358927e-16
],
[
0,
0,
9.819798
]
] |
[
68,
68,
34,
34,
53,
53
] |
[
1,
1,
1
] | -1.969166
| 2.3094
| 0
| 59
| 59
|
[
"Er",
"I",
"Se"
] |
mp-1095190
|
mp-1095190
|
DyInCo2
|
# generated using pymatgen
data_DyInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01588500
_cell_length_b 5.00968900
_cell_length_c 7.13538400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInCo2
_chemical_formula_sum 'Dy2 In2 Co4'
_cell_volume 143.55204502
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.75000000 0.72043200 1
Dy Dy1 1 0.50000000 0.25000000 0.27956800 1
In In2 1 0.00000000 0.75000000 0.35184800 1
In In3 1 0.00000000 0.25000000 0.64815200 1
Co Co4 1 0.00000000 0.00000000 0.00000000 1
Co Co5 1 0.00000000 0.50000000 0.00000000 1
Co Co6 1 0.50000000 0.75000000 0.09124800 1
Co Co7 1 0.50000000 0.25000000 0.90875200 1
|
# generated using pymatgen
data_DyInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01588500
_cell_length_b 5.00968900
_cell_length_c 7.13538400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInCo2
_chemical_formula_sum 'Dy2 In2 Co4'
_cell_volume 143.55204502
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.25000000 0.72043200 1.0
Dy Dy1 1 0.50000000 0.75000000 0.27956800 1.0
In In2 1 0.00000000 0.25000000 0.35184800 1.0
In In3 1 0.00000000 0.75000000 0.64815200 1.0
Co Co4 1 0.00000000 0.50000000 0.00000000 1.0
Co Co5 1 0.00000000 0.00000000 0.00000000 1.0
Co Co6 1 0.50000000 0.25000000 0.09124800 1.0
Co Co7 1 0.50000000 0.75000000 0.90875200 1.0
|
[
[
2.0079424999999995,
3.75726675,
5.140558965888
],
[
2.0079425,
1.25242225,
1.9948250341120002
],
[
-2.3006623494651395e-16,
3.75726675,
2.510570589632
],
[
-7.668874498217131e-17,
1.25242225,
4.624813410368
],
[
0,
0,
0
],
[
-1.5337748996434262e-16,
2.5048445,
1.5337748996434262e-16
],
[
2.0079424999999995,
3.75726675,
0.6510895192320003
],
[
2.0079425,
1.25242225,
6.484294480768001
]
] |
[
[
4.015885,
0,
2.459020355496934e-16
],
[
-3.0675497992868524e-16,
5.009689,
3.0675497992868524e-16
],
[
0,
0,
7.135384
]
] |
[
66,
66,
49,
49,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.253082
| 0
| 0.006818
| 51
| 51
|
[
"Co",
"Dy",
"In"
] |
mp-1272771
|
mp-1272771
|
LiFeOF
|
# generated using pymatgen
data_LiFeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01409038
_cell_length_b 5.39639171
_cell_length_c 5.39712198
_cell_angle_alpha 66.86020959
_cell_angle_beta 92.31345388
_cell_angle_gamma 87.74246385
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeOF
_chemical_formula_sum 'Li2 Fe2 O2 F2'
_cell_volume 80.51112552
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01504500 0.12482700 0.62496900 1
Li Li1 1 0.01504300 0.62483000 0.12497400 1
Fe Fe2 1 0.51524600 0.12302400 0.12314200 1
Fe Fe3 1 0.51526600 0.62302600 0.62314700 1
O O4 1 0.01632700 0.87215200 0.37178900 1
O O5 1 0.01417100 0.37123800 0.87183400 1
F F6 1 0.51557800 0.37273800 0.37257900 1
F F7 1 0.51488000 0.87255300 0.87260300 1
|
# generated using pymatgen
data_LiFeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07764169
_cell_length_b 4.38427760
_cell_length_c 4.50390936
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeOF
_chemical_formula_sum 'Li2 Fe2 O2 F2'
_cell_volume 80.51869858
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe2 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
O O5 1 0.50000000 0.00000000 0.50000000 1.0
F F6 1 0.50000000 0.50000000 0.00000000 1.0
F F7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.9290732104060155,
0.6183011372509891,
1.6395359650930914
],
[
2.779869882577393,
3.0949482050240373,
3.2777376524228785
],
[
1.423189053881286,
0.6093704015090139,
4.4126395009558035
],
[
1.2739197685275665,
3.086012516017646,
0.6537240056336393
],
[
2.702197877437896,
4.319999466907998,
1.4213194613049303
],
[
2.8581721686573895,
1.8388399752520104,
-0.2154827282823644
],
[
1.34767031079777,
1.8462698718759498,
2.5368816298381223
],
[
1.2006191824230075,
4.321985725938798,
-1.2218272066298728
]
] |
[
[
3.011633727674491,
0,
-0.12166802842979069
],
[
-0.2984169116906844,
4.953264415959601,
-2.1206514235399707
],
[
0,
0,
5.39712198
]
] |
[
3,
3,
26,
26,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.248007
| 3.1013
| 0.075728
| 65
| 65
|
[
"F",
"Fe",
"Li",
"O"
] |
mp-1184119
|
mp-1184119
|
CuPd3
|
# generated using pymatgen
data_CuPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79306957
_cell_length_b 4.79306957
_cell_length_c 4.79306957
_cell_angle_alpha 132.72826308
_cell_angle_beta 132.72826308
_cell_angle_gamma 69.08121813
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPd3
_chemical_formula_sum 'Cu1 Pd3'
_cell_volume 58.31822620
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.75000000 0.25000000 0.50000000 1
Pd Pd2 1 0.25000000 0.75000000 0.50000000 1
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_CuPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84330000
_cell_length_b 3.84330000
_cell_length_c 7.89633800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPd3
_chemical_formula_sum 'Cu2 Pd6'
_cell_volume 116.63645242
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd3 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd4 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd5 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd6 1 0.50000000 0.00000000 0.25000000 1.0
Pd Pd7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.4720855115967737,
0.8639284203067052,
0.8556688868206817
],
[
0.37447063217007637,
2.591785260920116,
0.855668887151757
],
[
1.423278071883425,
1.7278568406134105,
-1.5408658980137806
]
] |
[
[
3.520892951310123,
0,
-1.5408658983448564
],
[
-0.6743368075432729,
3.4557136812268214,
-1.5408658976827048
],
[
0,
0,
4.79306957
]
] |
[
29,
46,
46,
46
] |
[
1,
1,
1
] | -0.066067
| 0
| 0
| 139
| 139
|
[
"Cu",
"Pd"
] |
mp-973142
|
mp-973142
|
ScZn2Pd
|
# generated using pymatgen
data_ScZn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48965854
_cell_length_b 4.48965854
_cell_length_c 4.48965854
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZn2Pd
_chemical_formula_sum 'Sc1 Zn2 Pd1'
_cell_volume 63.99189024
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ScZn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34933600
_cell_length_b 6.34933600
_cell_length_c 6.34933600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZn2Pd
_chemical_formula_sum 'Sc4 Zn8 Pd4'
_cell_volume 255.96756070
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn5 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn6 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn7 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn10 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn11 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.8881583499577523,
2.7493431355822238,
6.73448781
],
[
1.296052783319251,
0.916447711860742,
2.244829270000001
],
[
2.592105566638502,
1.8328954237214825,
4.489658540000001
]
] |
[
[
3.888158349957753,
0,
2.2448292700000003
],
[
1.2960527833192497,
3.665790847442965,
2.2448292700000008
],
[
0,
0,
4.489658539999999
]
] |
[
21,
30,
30,
46
] |
[
1,
1,
1
] | -0.543756
| 0
| 0.027229
| 225
| 225
|
[
"Sc",
"Zn",
"Pd"
] |
mp-998233
|
mp-998233
|
InGeCl3
|
# generated using pymatgen
data_InGeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54969274
_cell_length_b 5.54969274
_cell_length_c 5.64770118
_cell_angle_alpha 89.78244714
_cell_angle_beta 89.78244714
_cell_angle_gamma 85.23207619
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGeCl3
_chemical_formula_sum 'In1 Ge1 Cl3'
_cell_volume 173.33982156
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.09502500 0.09502500 0.08197800 1
Ge Ge1 1 0.51838100 0.51838100 0.44897800 1
Cl Cl2 1 0.47970100 0.95779800 0.44199600 1
Cl Cl3 1 0.47081300 0.47081300 0.02823300 1
Cl Cl4 1 0.95779800 0.47970100 0.44199600 1
|
# generated using pymatgen
data_InGeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16812201
_cell_length_b 7.51519400
_cell_length_c 5.64770118
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.29562584
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGeCl3
_chemical_formula_sum 'In2 Ge2 Cl6'
_cell_volume 346.67964384
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.90497500 0.00000000 0.08197800 1.0
In In1 1 0.40497500 0.50000000 0.08197800 1.0
Ge Ge2 1 0.48161900 0.00000000 0.44897800 1.0
Ge Ge3 1 0.98161900 0.50000000 0.44897800 1.0
Cl Cl4 1 0.28125050 0.23904850 0.44199600 1.0
Cl Cl5 1 0.52918700 0.00000000 0.02823300 1.0
Cl Cl6 1 0.28125050 0.76095150 0.44199600 1.0
Cl Cl7 1 0.78125050 0.73904850 0.44199600 1.0
Cl Cl8 1 0.02918700 0.50000000 0.02823300 1.0
Cl Cl9 1 0.78125050 0.26095150 0.44199600 1.0
|
[
[
5.439683710061766,
5.004923107017328,
5.2228535768989985
],
[
2.8949474060125837,
2.6635719902523047,
3.1323051518210736
],
[
0.4741753903791133,
2.8774899722732776,
3.1632929877406606
],
[
3.1808722931312534,
2.9266446523198755,
5.5105519104521274
],
[
2.90694290194217,
0.23339624294852845,
3.1632929877406606
]
] |
[
[
5.54965273421923,
0,
0.02107220875330141
],
[
0.4612135439230023,
5.5304545506973435,
0.021072208753301406
],
[
0,
0,
5.64770118
]
] |
[
49,
32,
17,
17,
17
] |
[
1,
1,
1
] | -1.178208
| 2.7338
| 0.029273
| 8
| 8
|
[
"Cl",
"Ge",
"In"
] |
mp-1101684
|
mp-1101684
|
NaCu3O4
|
# generated using pymatgen
data_NaCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08109669
_cell_length_b 6.08109669
_cell_length_c 3.44995700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 126.70793433
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu3O4
_chemical_formula_sum 'Na1 Cu3 O4'
_cell_volume 102.27877672
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1
Cu Cu1 1 0.24300000 0.75700000 0.00000000 1
Cu Cu2 1 0.75700000 0.24300000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.39148000 0.13108500 0.00000000 1
O O5 1 0.86891500 0.60852000 0.00000000 1
O O6 1 0.13108500 0.39148000 0.00000000 1
O O7 1 0.60852000 0.86891500 0.00000000 1
|
# generated using pymatgen
data_NaCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45446800
_cell_length_b 10.87049800
_cell_length_c 3.44995700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu3O4
_chemical_formula_sum 'Na2 Cu6 O8'
_cell_volume 204.55755328
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1.0
Na Na1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.25700000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.24300000 0.00000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.75700000 0.00000000 1.0
Cu Cu6 1 0.50000000 0.74300000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.23871750 0.36980250 0.00000000 1.0
O O9 1 0.76128250 0.36980250 0.00000000 1.0
O O10 1 0.73871750 0.13019750 0.00000000 1.0
O O11 1 0.26128250 0.13019750 0.00000000 1.0
O O12 1 0.73871750 0.86980250 0.00000000 1.0
O O13 1 0.26128250 0.86980250 0.00000000 1.0
O O14 1 0.23871750 0.63019750 0.00000000 1.0
O O15 1 0.76128250 0.63019750 0.00000000 1.0
|
[
[
1.7249785,
0,
1.0562446993115013e-16
],
[
1.4129352425114447e-15,
3.6905051303048437,
1.2739063340077579
],
[
4.535578123253382e-16,
1.1846667723435622,
2.3609851186709174
],
[
9.332465274183917e-16,
2.4375859513242033,
4.857994071339338
],
[
1.1357983537292791e-15,
2.966639606199608,
3.009044706392678
],
[
2.4466924209327976e-16,
0.6390619088586659,
4.176948703873183
],
[
1.6218238127435033e-15,
4.23610999378974,
-0.542057251194509
],
[
7.30694701107504e-16,
1.9085322964487985,
0.6258467462859976
]
] |
[
[
3.449957,
0,
2.1124893986230026e-16
],
[
1.866493054836783e-15,
4.875171902648407,
-2.4462052373213248
],
[
0,
0,
6.08109669
]
] |
[
11,
29,
29,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.087433
| 0
| 0.061274
| 65
| 65
|
[
"Cu",
"Na",
"O"
] |
mp-754319
|
mp-754319
|
Li3Nb(NiO2)4
|
# generated using pymatgen
data_Li3Nb(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96849600
_cell_length_b 5.96790159
_cell_length_c 5.97577415
_cell_angle_alpha 88.89278859
_cell_angle_beta 119.40810863
_cell_angle_gamma 60.71838540
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Nb(NiO2)4
_chemical_formula_sum 'Li3 Nb1 Ni4 O8'
_cell_volume 152.01020397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000100 0.00000000 0.50000100 1
Li Li1 1 0.00000000 0.50000000 0.00000100 1
Li Li2 1 0.50000100 0.00000000 0.00000000 1
Nb Nb3 1 0.50000100 0.50000100 0.00000100 1
Ni Ni4 1 0.99999900 0.49999900 0.49999900 1
Ni Ni5 1 0.49999600 0.49999900 0.49999800 1
Ni Ni6 1 0.00000000 0.00000200 0.00000000 1
Ni Ni7 1 0.00000000 0.00000100 0.49999900 1
O O8 1 0.50126300 0.26043200 0.24082300 1
O O9 1 0.49873800 0.73956800 0.75917700 1
O O10 1 0.01663600 0.75011000 0.26653900 1
O O11 1 0.98336300 0.24988900 0.73346200 1
O O12 1 0.49992200 0.25854400 0.76139100 1
O O13 1 0.01994500 0.73852100 0.76138800 1
O O14 1 0.50007900 0.74145600 0.23861000 1
O O15 1 0.98005600 0.26147900 0.23861300 1
|
# generated using pymatgen
data_Li3Nb(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31630232
_cell_length_b 6.03288615
_cell_length_c 6.02548777
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.83540645
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Nb(NiO2)4
_chemical_formula_sum 'Li6 Nb2 Ni8 O16'
_cell_volume 304.02041141
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.00000000 1.0
Li Li2 1 0.75000000 0.75000000 0.00000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Li Li4 1 0.75000000 0.25000000 0.00000000 1.0
Li Li5 1 0.25000000 0.25000000 0.00000000 1.0
Nb Nb6 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb7 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni8 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni9 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.50000000 1.0
Ni Ni12 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni13 1 0.75000000 0.25000000 0.50000000 1.0
Ni Ni14 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni15 1 0.25000000 0.25000000 0.50000000 1.0
O O16 1 0.76043550 0.50000000 0.26169300 1.0
O O17 1 0.73956450 0.00000000 0.73830700 1.0
O O18 1 0.75010300 0.00000000 0.26674400 1.0
O O19 1 0.74989700 0.50000000 0.73325600 1.0
O O20 1 0.49853700 0.23999400 0.25846400 1.0
O O21 1 0.49853700 0.76000600 0.25846400 1.0
O O22 1 0.00146300 0.26000600 0.74153600 1.0
O O23 1 0.00146300 0.73999400 0.74153600 1.0
O O24 1 0.26043550 0.00000000 0.26169300 1.0
O O25 1 0.23956450 0.50000000 0.73830700 1.0
O O26 1 0.25010300 0.50000000 0.26674400 1.0
O O27 1 0.24989700 0.00000000 0.73325600 1.0
O O28 1 0.99853700 0.73999400 0.25846400 1.0
O O29 1 0.99853700 0.26000600 0.25846400 1.0
O O30 1 0.50146300 0.76000600 0.74153600 1.0
O O31 1 0.50146300 0.23999400 0.74153600 1.0
|
[
[
2.5996483918539064,
1.1850433889754495e-16,
1.522658940147017
],
[
2.5996449761918794,
0.000004893151273201948,
-1.4648580251601793
],
[
-1.7078275977934294,
2.446570743420724,
-0.057593369826827244
],
[
0.8918225776848356,
2.4465756365719975,
-1.5224543247089173
],
[
3.491444973106815,
2.4465756365719975,
0.0002013389465512321
],
[
5.199263955951833,
0.000009786302545795522,
0.05779154827461976
],
[
0.000010398572770270084,
2.023379152685414e-22,
-0.000005859443821139996
],
[
0.8918155947740911,
2.4465707434207244,
1.4650565499746997
],
[
0.08008128835863094,
3.618778955566373,
-0.11479989104336623
],
[
1.703546485527525,
1.2743674244263488,
3.0449248258731956
],
[
-0.7670212684850041,
1.222813182612504,
1.5150169979685038
],
[
2.5506387953850798,
3.670347876834037,
1.4151135663341161
],
[
-0.7894419604267026,
1.2794073702376876,
4.46081505590642
],
[
0.06665135728756522,
3.627992759413703,
2.99932003574937
],
[
2.5730715179372163,
3.6137439029063074,
-1.5306871909517707
],
[
1.7169782002229497,
1.265158513730291,
-0.06919217079472131
]
] |
[
[
5.199286385135042,
0,
-2.929721910569998
],
[
-3.4156620269109133,
4.893151273143995,
-0.11518697002759473
],
[
0,
0,
5.975033700240452
]
] |
[
3,
3,
3,
41,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.911291
| 2.1242
| 0.0563
| 12
| 12
|
[
"Li",
"Nb",
"Ni",
"O"
] |
mp-1215430
|
mp-1215430
|
Zn2SeS
|
# generated using pymatgen
data_Zn2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95883200
_cell_length_b 3.95883200
_cell_length_c 5.59073800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2SeS
_chemical_formula_sum 'Zn2 Se1 S1'
_cell_volume 87.62000719
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.00000000 0.76298700 1
Zn Zn1 1 0.00000000 0.50000000 0.23701300 1
Se Se2 1 0.00000000 0.00000000 0.50000000 1
S S3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Zn2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95883200
_cell_length_b 3.95883200
_cell_length_c 5.59073800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2SeS
_chemical_formula_sum 'Zn2 Se1 S1'
_cell_volume 87.62000719
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.00000000 0.76298700 1.0
Zn Zn1 1 0.00000000 0.50000000 0.23701300 1.0
Se Se2 1 0.00000000 0.00000000 0.50000000 1.0
S S3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.979416,
0,
4.265660414406
],
[
-1.2120427342905287e-16,
1.979416,
1.325077585594
],
[
0,
0,
2.795369
],
[
1.9794159999999998,
1.979416,
2.4240854685810575e-16
]
] |
[
[
3.958832,
0,
2.4240854685810575e-16
],
[
-2.4240854685810575e-16,
3.958832,
2.4240854685810575e-16
],
[
0,
0,
5.590738
]
] |
[
30,
30,
34,
16
] |
[
1,
1,
1
] | -0.996404
| 1.4911
| 0.010928
| 115
| 115
|
[
"S",
"Se",
"Zn"
] |
mp-675651
|
mp-675651
|
MgPS3
|
# generated using pymatgen
data_MgPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10743467
_cell_length_b 6.10743467
_cell_length_c 7.25098599
_cell_angle_alpha 81.96824430
_cell_angle_beta 81.96824430
_cell_angle_gamma 119.98692099
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPS3
_chemical_formula_sum 'Mg2 P2 S6'
_cell_volume 224.93362301
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66699000 0.33301000 0.00000000 1
Mg Mg1 1 0.33301000 0.66699000 0.00000000 1
P P2 1 0.05289100 0.05289100 0.84133000 1
P P3 1 0.94710900 0.94710900 0.15867000 1
S S4 1 0.75495900 0.75495900 0.76462000 1
S S5 1 0.24504100 0.24504100 0.23538000 1
S S6 1 0.07826100 0.40136200 0.76431400 1
S S7 1 0.40136200 0.07826100 0.76431400 1
S S8 1 0.92173900 0.59863800 0.23568600 1
S S9 1 0.59863800 0.92173900 0.23568600 1
|
# generated using pymatgen
data_MgPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10864200
_cell_length_b 10.57769001
_cell_length_c 7.25098599
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.22371929
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPS3
_chemical_formula_sum 'Mg4 P4 S12'
_cell_volume 449.86724655
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.83301000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.16699000 0.00000000 1.0
Mg Mg2 1 0.00000000 0.33301000 0.00000000 1.0
Mg Mg3 1 0.00000000 0.66699000 0.00000000 1.0
P P4 1 0.94710900 0.00000000 0.84133000 1.0
P P5 1 0.05289100 0.00000000 0.15867000 1.0
P P6 1 0.44710900 0.50000000 0.84133000 1.0
P P7 1 0.55289100 0.50000000 0.15867000 1.0
S S8 1 0.24504100 0.00000000 0.76462000 1.0
S S9 1 0.75495900 0.00000000 0.23538000 1.0
S S10 1 0.76018850 0.16155050 0.76431400 1.0
S S11 1 0.76018850 0.83844950 0.76431400 1.0
S S12 1 0.23981150 0.83844950 0.23568600 1.0
S S13 1 0.23981150 0.16155050 0.23568600 1.0
S S14 1 0.74504100 0.50000000 0.76462000 1.0
S S15 1 0.25495900 0.50000000 0.23538000 1.0
S S16 1 0.26018850 0.66155050 0.76431400 1.0
S S17 1 0.26018850 0.33844950 0.76431400 1.0
S S18 1 0.73981150 0.33844950 0.23568600 1.0
S S19 1 0.73981150 0.66155050 0.23568600 1.0
|
[
[
-0.1225899226119803,
3.421361207829925,
-0.8533425425665019
],
[
2.9669543749920186,
1.708192770235601,
-0.8533425425665019
],
[
2.6939231721292063,
4.858246738611662,
4.484055238671467
],
[
0.15044128025083273,
0.27130723945386387,
1.0602456661955304
],
[
0.6969859097756571,
1.2569510363391543,
5.1260410877277245
],
[
2.147378542604381,
3.8726029417263717,
0.4182598171392727
],
[
3.6567061857621757,
3.0707459343211903,
4.244627731121231
],
[
0.6678001072540317,
4.72810995418814,
4.244627731121231
],
[
-0.8123417333821366,
2.0588080437443357,
1.2996731737457672
],
[
2.1765643451260073,
0.4014440238773857,
1.2996731737457667
]
] |
[
[
6.0475255066319615,
0,
-0.8533425425665021
],
[
-3.203161054251922,
5.129553978065526,
-0.853342542566502
],
[
0,
0,
7.25098599
]
] |
[
12,
12,
15,
15,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.059451
| 3.0294
| 0
| 12
| 12
|
[
"Mg",
"P",
"S"
] |
mp-1226812
|
mp-1226812
|
Ce2ThS3
|
# generated using pymatgen
data_Ce2ThS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03202828
_cell_length_b 4.03202828
_cell_length_c 9.84608000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000459
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2ThS3
_chemical_formula_sum 'Ce2 Th1 S3'
_cell_volume 138.62485687
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.33333300 0.66666700 0.66647000 1
Ce Ce1 1 0.66666700 0.33333300 0.33353000 1
Th Th2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.33333300 0.66666700 0.16826000 1
S S4 1 0.66666700 0.33333300 0.83174000 1
S S5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ce2ThS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03202828
_cell_length_b 4.03202828
_cell_length_c 9.84608000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2ThS3
_chemical_formula_sum 'Ce2 Th1 S3'
_cell_volume 138.62486329
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.33333333 0.66666667 0.66647000 1.0
Ce Ce1 1 0.66666667 0.33333333 0.33353000 1.0
Th Th2 1 0.00000000 0.00000000 0.00000000 1.0
S S3 1 0.33333333 0.66666667 0.16826000 1.0
S S4 1 0.66666667 0.33333333 0.83174000 1.0
S S5 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.01601400013332,
1.1639463333364455,
3.283963062400001
],
[
-5.192893522693639e-16,
2.3278926666728914,
6.562116937600002
],
[
0,
0,
0
],
[
2.01601400013332,
1.1639463333364455,
8.189378579200001
],
[
-5.192893522693639e-16,
2.3278926666728914,
1.6567014208000004
],
[
0,
0,
4.92304
]
] |
[
[
4.032028000266641,
0,
1.1421805735958227e-15
],
[
-2.0160140001333207,
3.4918390000093367,
2.468905263586804e-16
],
[
0,
0,
9.84608
]
] |
[
58,
58,
90,
16,
16,
16
] |
[
1,
1,
1
] | -2.247892
| 0
| 0
| 164
| 164
|
[
"Ce",
"S",
"Th"
] |
mp-1177678
|
mp-1177678
|
Li3Fe2(SiO4)2
|
# generated using pymatgen
data_Li3Fe2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29122205
_cell_length_b 5.29122205
_cell_length_c 6.42030117
_cell_angle_alpha 89.48133556
_cell_angle_beta 89.48133556
_cell_angle_gamma 87.62213947
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe2(SiO4)2
_chemical_formula_sum 'Li3 Fe2 Si2 O8'
_cell_volume 179.58046306
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68938800 0.69212300 0.24845100 1
Li Li1 1 0.30787700 0.31061200 0.75154900 1
Li Li2 1 0.82006500 0.17993500 0.50000000 1
Fe Fe3 1 0.67620700 0.68453300 0.75851200 1
Fe Fe4 1 0.31546700 0.32379300 0.24148800 1
Si Si5 1 0.18285700 0.81714300 0.50000000 1
Si Si6 1 0.82615400 0.17384600 0.00000000 1
O O7 1 0.77023900 0.87208500 0.99682000 1
O O8 1 0.87019600 0.78808900 0.50753200 1
O O9 1 0.31346400 0.68601800 0.29413800 1
O O10 1 0.31398200 0.68653600 0.70586200 1
O O11 1 0.69456800 0.29841900 0.21439400 1
O O12 1 0.70158100 0.30543200 0.78560600 1
O O13 1 0.12791500 0.22976100 0.00318000 1
O O14 1 0.21191100 0.12980400 0.49246800 1
|
# generated using pymatgen
data_Li3Fe2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63657199
_cell_length_b 7.32604199
_cell_length_c 6.42030117
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.71875266
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe2(SiO4)2
_chemical_formula_sum 'Li6 Fe4 Si4 O16'
_cell_volume 359.16092586
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30924450 0.00136750 0.24845100 1.0
Li Li1 1 0.69075550 0.00136750 0.75154900 1.0
Li Li2 1 0.50000000 0.67993500 0.50000000 1.0
Li Li3 1 0.80924450 0.50136750 0.24845100 1.0
Li Li4 1 0.19075550 0.50136750 0.75154900 1.0
Li Li5 1 0.00000000 0.17993500 0.50000000 1.0
Fe Fe6 1 0.31963000 0.00416300 0.75851200 1.0
Fe Fe7 1 0.68037000 0.00416300 0.24148800 1.0
Fe Fe8 1 0.81963000 0.50416300 0.75851200 1.0
Fe Fe9 1 0.18037000 0.50416300 0.24148800 1.0
Si Si10 1 0.50000000 0.31714300 0.50000000 1.0
Si Si11 1 0.50000000 0.67384600 0.00000000 1.0
Si Si12 1 0.00000000 0.81714300 0.50000000 1.0
Si Si13 1 0.00000000 0.17384600 0.00000000 1.0
O O14 1 0.17883800 0.05092300 0.99682000 1.0
O O15 1 0.17085750 0.95894650 0.50753200 1.0
O O16 1 0.50025900 0.18627700 0.29413800 1.0
O O17 1 0.49974100 0.18627700 0.70586200 1.0
O O18 1 0.50350650 0.80192550 0.21439400 1.0
O O19 1 0.49649350 0.80192550 0.78560600 1.0
O O20 1 0.82116200 0.05092300 0.00318000 1.0
O O21 1 0.82914250 0.95894650 0.49246800 1.0
O O22 1 0.67883800 0.55092300 0.99682000 1.0
O O23 1 0.67085750 0.45894650 0.50753200 1.0
O O24 1 0.00025900 0.68627700 0.29413800 1.0
O O25 1 0.99974100 0.68627700 0.70586200 1.0
O O26 1 0.00350650 0.30192550 0.21439400 1.0
O O27 1 0.99649350 0.30192550 0.78560600 1.0
O O28 1 0.32116200 0.55092300 0.00318000 1.0
O O29 1 0.32914250 0.45894650 0.49246800 1.0
|
[
[
1.6970357746695404,
1.6420399651074176,
4.854795072574403
],
[
3.799203825870624,
3.658885126041625,
1.661301329231086
],
[
4.378393060294693,
0.9512203685678702,
3.2580482009027443
],
[
1.7400825406135596,
1.7117208814277172,
1.5810447188829486
],
[
3.7278000711442094,
3.6187608445097936,
4.935051682922541
],
[
1.1465382743792618,
4.3197991809967755,
3.2580482009027443
],
[
4.409275854910327,
0.91903107341012,
6.468198785902745
],
[
0.7271409486412067,
1.2146238536278235,
0.03754838538623044
],
[
1.1496630484623451,
0.686204511193396,
3.1781602104057662
],
[
1.8117045622128416,
3.629349637119577,
4.579769051326322
],
[
1.8088503245879182,
3.6266112474181953,
1.9363273504791676
],
[
3.778990738267718,
1.6146560680935984,
5.092060642842091
],
[
3.740348328106352,
1.577582077792843,
1.4240357589633983
],
[
4.266417643991235,
4.610248229207829,
6.478548016419259
],
[
4.776886629394233,
4.166206180255559,
3.337936191399723
]
] |
[
[
5.291005254277965,
0,
0.047897615902744314
],
[
0.2191059907479544,
5.28646660498441,
0.047897615902744314
],
[
0,
0,
6.42030117
]
] |
[
3,
3,
3,
26,
26,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.486637
| 0
| 0.06973
| 5
| 5
|
[
"Fe",
"Li",
"O",
"Si"
] |
mp-6252
|
mp-6252
|
Sr2CuTeO6
|
# generated using pymatgen
data_Sr2CuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83564178
_cell_length_b 5.83564178
_cell_length_c 5.83564178
_cell_angle_alpha 124.13568331
_cell_angle_beta 124.13568331
_cell_angle_gamma 82.97460876
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuTeO6
_chemical_formula_sum 'Sr2 Cu1 Te1 O6'
_cell_volume 130.66181554
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Sr Sr1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.30915800 0.19433300 0.50349100 1
O O5 1 0.80566700 0.30915800 0.11482500 1
O O6 1 0.19433300 0.69084200 0.88517500 1
O O7 1 0.69084200 0.80566700 0.49650900 1
O O8 1 0.72280900 0.72280900 0.00000000 1
O O9 1 0.27719100 0.27719100 0.00000000 1
|
# generated using pymatgen
data_Sr2CuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46713000
_cell_length_b 5.46713000
_cell_length_c 8.74298800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuTeO6
_chemical_formula_sum 'Sr4 Cu2 Te2 O12'
_cell_volume 261.32363074
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr2 1 0.00000000 0.50000000 0.75000000 1.0
Sr Sr3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
Te Te6 1 0.50000000 0.50000000 0.00000000 1.0
Te Te7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.30915800 0.80566700 0.00000000 1.0
O O9 1 0.80566700 0.69084200 0.00000000 1.0
O O10 1 0.19433300 0.30915800 0.00000000 1.0
O O11 1 0.69084200 0.19433300 0.00000000 1.0
O O12 1 0.50000000 0.50000000 0.22280900 1.0
O O13 1 0.00000000 0.00000000 0.27719100 1.0
O O14 1 0.80915800 0.30566700 0.50000000 1.0
O O15 1 0.30566700 0.19084200 0.50000000 1.0
O O16 1 0.69433300 0.80915800 0.50000000 1.0
O O17 1 0.19084200 0.69433300 0.50000000 1.0
O O18 1 0.00000000 0.00000000 0.72280900 1.0
O O19 1 0.50000000 0.50000000 0.77719100 1.0
|
[
[
3.2832209162900376,
1.1588646437060348,
0.35687630621700006
],
[
0.18921281139678459,
3.476593931118105,
0.3568763066636339
],
[
0,
0,
0
],
[
1.7362168638434108,
2.3177292874120696,
3.274697196440317
],
[
0.3993750950817866,
3.7346360036028403,
2.9806367348548344
],
[
2.953533643337807,
3.2023694727486585,
-3.8324766178496015
],
[
0.5189000843490151,
1.4330891020754812,
4.546229230730236
],
[
3.073058632605036,
0.9008225712212988,
3.568757658025799
],
[
2.509906350275585,
3.3505511770100616,
-1.101680568276342
],
[
0.9625273774112381,
1.2849073978140784,
1.815433181156976
]
] |
[
[
4.8302249687366645,
0,
-2.5609445840063163
],
[
-1.357791241049842,
4.63545857482414,
-2.5609445831130486
],
[
0,
0,
5.83564178
]
] |
[
38,
38,
29,
52,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.21229
| 0.229
| 0.03319
| 87
| 87
|
[
"Cu",
"O",
"Sr",
"Te"
] |
mp-4326
|
mp-4326
|
KErS2
|
# generated using pymatgen
data_KErS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71752072
_cell_length_b 7.71752072
_cell_length_c 7.71752010
_cell_angle_alpha 30.18032735
_cell_angle_beta 30.18032735
_cell_angle_gamma 30.18033129
_symmetry_Int_Tables_number 1
_chemical_formula_structural KErS2
_chemical_formula_sum 'K1 Er1 S2'
_cell_volume 102.92822091
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Er Er1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.73334600 0.73334600 0.73334600 1
S S3 1 0.26665400 0.26665400 0.26665400 1
|
# generated using pymatgen
data_KErS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01833966
_cell_length_b 4.01833966
_cell_length_c 22.08166542
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KErS2
_chemical_formula_sum 'K3 Er3 S6'
_cell_volume 308.78468004
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333333 0.66666667 0.16666667 1.0
K K1 1 1.00000000 1.00000000 0.50000000 1.0
K K2 1 0.66666667 0.33333333 0.83333333 1.0
Er Er3 1 0.00000000 0.00000000 0.00000000 1.0
Er Er4 1 0.66666667 0.33333333 0.33333333 1.0
Er Er5 1 0.33333333 0.66666667 0.66666667 1.0
S S6 1 0.66666667 0.33333333 0.06667933 1.0
S S7 1 0.00000000 0.00000000 0.26665400 1.0
S S8 1 0.33333333 0.66666667 0.40001267 1.0
S S9 1 0.66666667 0.33333333 0.59998733 1.0
S S10 1 0.00000000 0.00000000 0.73334600 1.0
S S11 1 0.33333333 0.66666667 0.93332067 1.0
|
[
[
2.839313387156588,
1.7187788410769542,
4.904888933923974
],
[
0,
0,
0
],
[
4.164398230435471,
2.520919175976841,
7.708071679256421
],
[
1.5142285438777057,
0.9166385061770683,
2.1017061885915274
]
] |
[
[
3.879776450479197,
0,
1.0461288839239746
],
[
1.7988503238339784,
3.4375576821539084,
1.0461288839239746
],
[
0,
0,
7.7175201
]
] |
[
19,
68,
16,
16
] |
[
1,
1,
1
] | -2.132452
| 2.4051
| 0
| 166
| 166
|
[
"Er",
"K",
"S"
] |
mp-1188700
|
mp-1188700
|
InAsH2O5
|
# generated using pymatgen
data_InAsH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60899700
_cell_length_b 5.75965929
_cell_length_c 6.83233295
_cell_angle_alpha 98.16151520
_cell_angle_beta 94.41162424
_cell_angle_gamma 107.46034796
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAsH2O5
_chemical_formula_sum 'In2 As2 H4 O10'
_cell_volume 206.74603040
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.63206300 0.72861300 0.21868100 1
In In1 1 0.36793700 0.27138700 0.78131900 1
As As2 1 0.73836000 0.87874400 0.74083700 1
As As3 1 0.26164000 0.12125600 0.25916300 1
H H4 1 0.88422400 0.36170200 0.26236600 1
H H5 1 0.11577600 0.63829800 0.73763400 1
H H6 1 0.07035800 0.62146800 0.22098800 1
H H7 1 0.92964200 0.37853200 0.77901200 1
O O8 1 0.64411700 0.65043000 0.88943000 1
O O9 1 0.35588300 0.34957000 0.11057000 1
O O10 1 0.68944500 0.14643600 0.85196500 1
O O11 1 0.31055500 0.85356400 0.14803500 1
O O12 1 0.55362900 0.76196500 0.51904500 1
O O13 1 0.44637100 0.23803500 0.48095500 1
O O14 1 0.05682900 0.92909800 0.73809300 1
O O15 1 0.94317100 0.07090200 0.26190700 1
O O16 1 0.91298400 0.54331900 0.27701800 1
O O17 1 0.08701600 0.45668100 0.72298200 1
|
# generated using pymatgen
data_InAsH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60899700
_cell_length_b 5.75965929
_cell_length_c 6.83233295
_cell_angle_alpha 98.16151520
_cell_angle_beta 94.41162424
_cell_angle_gamma 107.46034796
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAsH2O5
_chemical_formula_sum 'In2 As2 H4 O10'
_cell_volume 206.74603052
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.63206300 0.72861300 0.21868100 1.0
In In1 1 0.36793700 0.27138700 0.78131900 1.0
As As2 1 0.73836000 0.87874400 0.74083700 1.0
As As3 1 0.26164000 0.12125600 0.25916300 1.0
H H4 1 0.88422400 0.36170200 0.26236600 1.0
H H5 1 0.11577600 0.63829800 0.73763400 1.0
H H6 1 0.07035800 0.62146800 0.22098800 1.0
H H7 1 0.92964200 0.37853200 0.77901200 1.0
O O8 1 0.64411700 0.65043000 0.88943000 1.0
O O9 1 0.35588300 0.34957000 0.11057000 1.0
O O10 1 0.68944500 0.14643600 0.85196500 1.0
O O11 1 0.31055500 0.85356400 0.14803500 1.0
O O12 1 0.55362900 0.76196500 0.51904500 1.0
O O13 1 0.44637100 0.23803500 0.48095500 1.0
O O14 1 0.05682900 0.92909800 0.73809300 1.0
O O15 1 0.94317100 0.07090200 0.26190700 1.0
O O16 1 0.91298400 0.54331900 0.27701800 1.0
O O17 1 0.08701600 0.45668100 0.72298200 1.0
|
[
[
2.225870268419937,
3.942471095497797,
0.6256357748655174
],
[
1.5701289938069762,
1.4684550003827281,
4.9575810335286485
],
[
2.550631115462616,
4.7548188411984365,
4.02456060375464
],
[
1.2453681467642974,
0.6561072546820891,
1.5586562046395256
],
[
4.295161312108999,
1.9571427907321781,
1.1153212136238173
],
[
-0.4991620498820864,
3.453783305148348,
4.467895594770349
],
[
-0.7229236333879451,
3.3627174189546785,
0.9713550626646049
],
[
4.518922895614858,
2.048208676925847,
4.611861745729562
],
[
2.433727114800069,
3.51942866054357,
5.267143036398506
],
[
1.3622721474268442,
1.8914974353369554,
0.31607377199566034
],
[
3.5925827928006,
0.7923543737763608,
5.4037109791942886
],
[
0.2034164694263131,
4.618571722104165,
0.17950582919987798
],
[
1.7273248152973755,
4.122936302647605,
2.6843923332885544
],
[
2.0686744469295375,
1.287989793232921,
2.898824475105612
],
[
-1.3512030598922384,
5.0272806138304045,
4.258687493108659
],
[
5.147202322119151,
0.38364548205012106,
1.3245293152855078
],
[
4.129745113139889,
2.9398589554877113,
1.0545181957977048
],
[
-0.3337458509129758,
2.4710671403928144,
4.528698612596462
]
] |
[
[
5.5923784777731855,
0,
-0.43145139627569623
],
[
-1.7963792155462726,
5.410926095880526,
-0.817664745330137
],
[
0,
0,
6.83233295
]
] |
[
49,
49,
33,
33,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.654277
| 2.1318
| 0
| 2
| 2
|
[
"As",
"H",
"In",
"O"
] |
mp-1114666
|
mp-1114666
|
Rb3TmCl6
|
# generated using pymatgen
data_Rb3TmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07529096
_cell_length_b 8.07529096
_cell_length_c 8.07529096
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3TmCl6
_chemical_formula_sum 'Rb3 Tm1 Cl6'
_cell_volume 372.35701538
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Tm Tm3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77245200 0.22754800 0.22754800 1
Cl Cl5 1 0.22754800 0.22754800 0.77245200 1
Cl Cl6 1 0.22754800 0.77245200 0.77245200 1
Cl Cl7 1 0.22754800 0.77245200 0.22754800 1
Cl Cl8 1 0.77245200 0.22754800 0.77245200 1
Cl Cl9 1 0.77245200 0.77245200 0.22754800 1
|
# generated using pymatgen
data_Rb3TmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.42018600
_cell_length_b 11.42018600
_cell_length_c 11.42018600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3TmCl6
_chemical_formula_sum 'Rb12 Tm4 Cl24'
_cell_volume 1489.42805987
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm12 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm13 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm14 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22754800 0.00000000 1.0
Cl Cl17 1 0.72754800 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77245200 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72754800 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27245200 1.0
Cl Cl21 1 0.77245200 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72754800 0.50000000 1.0
Cl Cl23 1 0.72754800 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27245200 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22754800 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77245200 1.0
Cl Cl27 1 0.77245200 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22754800 0.50000000 1.0
Cl Cl29 1 0.22754800 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77245200 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22754800 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77245200 1.0
Cl Cl33 1 0.27245200 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72754800 0.00000000 1.0
Cl Cl35 1 0.22754800 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27245200 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72754800 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27245200 1.0
Cl Cl39 1 0.27245200 0.50000000 0.00000000 1.0
|
[
[
2.331135704770273,
1.6483618647091447,
4.03764548
],
[
6.993407114310826,
4.945085594127433,
12.112936439999999
],
[
4.662271409540549,
3.2967237294182894,
8.07529096
],
[
0,
0,
0
],
[
3.3920262394684078,
5.093121676473232,
5.87516178736608
],
[
2.121781069396266,
1.5003257823633465,
8.075290960000002
],
[
5.9325165796126935,
1.5003257823633465,
10.275420132633922
],
[
3.392026239468408,
5.093121676473232,
10.27542013263392
],
[
5.9325165796126935,
1.5003257823633458,
5.875161787366081
],
[
7.202761749684833,
5.093121676473231,
8.075290959999998
]
] |
[
[
6.993407114310828,
0,
4.037645479999999
],
[
2.3311357047702748,
6.593447458836576,
4.037645479999999
],
[
0,
0,
8.07529096
]
] |
[
37,
37,
37,
69,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.454549
| 4.7425
| 0.052862
| 225
| 225
|
[
"Cl",
"Rb",
"Tm"
] |
mp-865110
|
mp-865110
|
NaMgTl2
|
# generated using pymatgen
data_NaMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31594393
_cell_length_b 5.31594393
_cell_length_c 5.31594393
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMgTl2
_chemical_formula_sum 'Na1 Mg1 Tl2'
_cell_volume 106.22486221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 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_NaMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51788000
_cell_length_b 7.51788000
_cell_length_c 7.51788000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMgTl2
_chemical_formula_sum 'Na4 Mg4 Tl8'
_cell_volume 424.89944928
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 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
],
[
3.069161658982458,
2.170225021624249,
5.315943930000001
],
[
4.603742488473687,
3.255337532436374,
7.973915895000002
],
[
1.5345808294912286,
1.085112510812124,
2.6579719650000007
]
] |
[
[
4.603742488473687,
0,
2.657971965000001
],
[
1.5345808294912289,
4.3404500432485,
2.6579719650000007
],
[
0,
0,
5.31594393
]
] |
[
11,
12,
81,
81
] |
[
1,
1,
1
] | -0.100539
| 0
| 0
| 225
| 225
|
[
"Na",
"Mg",
"Tl"
] |
mp-1213291
|
mp-1213291
|
Dy6InCo2
|
# generated using pymatgen
data_Dy6InCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38763703
_cell_length_b 8.38763703
_cell_length_c 8.38763703
_cell_angle_alpha 111.80284418
_cell_angle_beta 109.73084211
_cell_angle_gamma 106.91688033
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy6InCo2
_chemical_formula_sum 'Dy12 In2 Co4'
_cell_volume 453.42322480
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44260900 0.23437700 0.20823300 1
Dy Dy1 1 0.55739100 0.76562300 0.79176700 1
Dy Dy2 1 0.02614400 0.23437700 0.79176700 1
Dy Dy3 1 0.97385600 0.76562300 0.20823300 1
Dy Dy4 1 0.18500400 0.28669700 0.47170100 1
Dy Dy5 1 0.81499600 0.71330300 0.52829900 1
Dy Dy6 1 0.18500400 0.71330300 0.89830700 1
Dy Dy7 1 0.81499600 0.28669700 0.10169300 1
Dy Dy8 1 0.31855700 0.62676600 0.30820900 1
Dy Dy9 1 0.68144300 0.37323400 0.69179100 1
Dy Dy10 1 0.31855700 0.01034800 0.69179100 1
Dy Dy11 1 0.68144300 0.98965200 0.30820900 1
In In12 1 0.50000000 0.50000000 0.00000000 1
In In13 1 0.00000000 0.00000000 0.00000000 1
Co Co14 1 0.36667100 0.00000000 0.36667100 1
Co Co15 1 0.63332900 0.00000000 0.63332900 1
Co Co16 1 0.11198800 0.61198800 0.50000000 1
Co Co17 1 0.88801200 0.38801200 0.50000000 1
|
# generated using pymatgen
data_Dy6InCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.40452800
_cell_length_b 9.65415201
_cell_length_c 9.98809401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy6InCo2
_chemical_formula_sum 'Dy24 In4 Co8'
_cell_volume 906.84645102
_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 0.20823250 0.23437650 1.0
Dy Dy1 1 0.50000000 0.29176750 0.26562350 1.0
Dy Dy2 1 0.50000000 0.29176750 0.73437650 1.0
Dy Dy3 1 0.00000000 0.20823250 0.76562350 1.0
Dy Dy4 1 0.28669700 0.18500400 0.00000000 1.0
Dy Dy5 1 0.21330300 0.31499600 0.50000000 1.0
Dy Dy6 1 0.71330300 0.18500400 0.00000000 1.0
Dy Dy7 1 0.78669700 0.31499600 0.50000000 1.0
Dy Dy8 1 0.30820900 0.00000000 0.31855700 1.0
Dy Dy9 1 0.19179100 0.50000000 0.18144300 1.0
Dy Dy10 1 0.19179100 0.50000000 0.81855700 1.0
Dy Dy11 1 0.30820900 0.00000000 0.68144300 1.0
Dy Dy12 1 0.50000000 0.70823250 0.73437650 1.0
Dy Dy13 1 0.00000000 0.79176750 0.76562350 1.0
Dy Dy14 1 0.00000000 0.79176750 0.23437650 1.0
Dy Dy15 1 0.50000000 0.70823250 0.26562350 1.0
Dy Dy16 1 0.78669700 0.68500400 0.50000000 1.0
Dy Dy17 1 0.71330300 0.81499600 0.00000000 1.0
Dy Dy18 1 0.21330300 0.68500400 0.50000000 1.0
Dy Dy19 1 0.28669700 0.81499600 0.00000000 1.0
Dy Dy20 1 0.80820900 0.50000000 0.81855700 1.0
Dy Dy21 1 0.69179100 0.00000000 0.68144300 1.0
Dy Dy22 1 0.69179100 0.00000000 0.31855700 1.0
Dy Dy23 1 0.80820900 0.50000000 0.18144300 1.0
In In24 1 0.00000000 0.00000000 0.50000000 1.0
In In25 1 0.00000000 0.00000000 0.00000000 1.0
In In26 1 0.50000000 0.50000000 0.00000000 1.0
In In27 1 0.50000000 0.50000000 0.50000000 1.0
Co Co28 1 0.00000000 0.36667100 0.00000000 1.0
Co Co29 1 0.00000000 0.63332900 0.00000000 1.0
Co Co30 1 0.50000000 0.00000000 0.11198800 1.0
Co Co31 1 0.00000000 0.50000000 0.38801200 1.0
Co Co32 1 0.50000000 0.86667100 0.50000000 1.0
Co Co33 1 0.50000000 0.13332900 0.50000000 1.0
Co Co34 1 0.00000000 0.50000000 0.61198800 1.0
Co Co35 1 0.50000000 0.00000000 0.88801200 1.0
|
[
[
-1.5600693482981312,
5.242242211121325,
5.710066183827674
],
[
5.270295956188364,
1.6047769668581071,
-2.5947809895778047
],
[
3.0470466752353813,
5.242235364102146,
0.5645196533574927
],
[
0.663179932654853,
1.604783813877284,
2.5507655408923786
],
[
2.5243525803277027,
1.963019857269169,
-0.4836937412544292
],
[
1.185874027562531,
4.883999320710262,
3.5989789355043005
],
[
4.107157512613324,
4.883999320710262,
-2.7329106684964484
],
[
-0.39693090472308956,
1.9630198572691682,
5.84819586274632
],
[
-1.708288819554829,
6.7761662235257,
2.4275335836998244
],
[
5.4185154274450635,
0.07085295445373115,
0.6877516105500463
],
[
3.8998507788580516,
2.5555403558739753,
2.8458231231765065
],
[
-0.18962417096781756,
4.291478822105456,
0.2694620710733648
],
[
-2.0924817278525643,
3.423509588989716,
2.973484114331306
],
[
0,
0,
0
],
[
2.8949372358085754,
9.535321056625459e-17,
2.037207207515976
],
[
5.000252827786789,
3.170178101302855e-16,
3.518746788071283
],
[
2.323778991422623,
2.656725605286155,
5.085472034133467
],
[
1.3864476164676118,
4.190293572693276,
-1.9701868398835953
]
] |
[
[
7.895190063595363,
0,
-2.8316830344127406
],
[
-4.184963455705129,
6.847019177979432,
-2.4406688013373867
],
[
0,
0,
8.387637029999999
]
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
49,
49,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.261974
| 0
| 0
| 71
| 71
|
[
"Co",
"Dy",
"In"
] |
mp-570990
|
mp-570990
|
Cs2MoCl6
|
# generated using pymatgen
data_Cs2MoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50271832
_cell_length_b 7.50271832
_cell_length_c 7.50271832
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MoCl6
_chemical_formula_sum 'Cs2 Mo1 Cl6'
_cell_volume 298.63515220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Mo Mo2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.77344100 0.22655900 0.77344100 1
Cl Cl4 1 0.22655900 0.77344100 0.77344100 1
Cl Cl5 1 0.77344100 0.77344100 0.22655900 1
Cl Cl6 1 0.22655900 0.77344100 0.22655900 1
Cl Cl7 1 0.77344100 0.22655900 0.22655900 1
Cl Cl8 1 0.22655900 0.22655900 0.77344100 1
|
# generated using pymatgen
data_Cs2MoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61044600
_cell_length_b 10.61044600
_cell_length_c 10.61044600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MoCl6
_chemical_formula_sum 'Cs8 Mo4 Cl24'
_cell_volume 1194.54060975
_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 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Mo Mo8 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo9 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo10 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.00000000 0.50000000 0.27344100 1.0
Cl Cl13 1 0.00000000 0.77344100 0.00000000 1.0
Cl Cl14 1 0.77344100 0.00000000 0.00000000 1.0
Cl Cl15 1 0.00000000 0.50000000 0.72655900 1.0
Cl Cl16 1 0.00000000 0.22655900 0.00000000 1.0
Cl Cl17 1 0.72655900 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.00000000 0.77344100 1.0
Cl Cl19 1 0.00000000 0.27344100 0.50000000 1.0
Cl Cl20 1 0.77344100 0.50000000 0.50000000 1.0
Cl Cl21 1 0.00000000 0.00000000 0.22655900 1.0
Cl Cl22 1 0.00000000 0.72655900 0.50000000 1.0
Cl Cl23 1 0.72655900 0.00000000 0.50000000 1.0
Cl Cl24 1 0.50000000 0.50000000 0.77344100 1.0
Cl Cl25 1 0.50000000 0.77344100 0.50000000 1.0
Cl Cl26 1 0.27344100 0.00000000 0.50000000 1.0
Cl Cl27 1 0.50000000 0.50000000 0.22655900 1.0
Cl Cl28 1 0.50000000 0.22655900 0.50000000 1.0
Cl Cl29 1 0.22655900 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.00000000 0.27344100 1.0
Cl Cl31 1 0.50000000 0.27344100 0.00000000 1.0
Cl Cl32 1 0.27344100 0.50000000 0.00000000 1.0
Cl Cl33 1 0.50000000 0.00000000 0.72655900 1.0
Cl Cl34 1 0.50000000 0.72655900 0.00000000 1.0
Cl Cl35 1 0.22655900 0.00000000 0.00000000 1.0
|
[
[
6.497544662558902,
4.594457891957858,
11.25407748
],
[
2.1658482208529692,
1.5314859639859502,
3.7513591599999994
],
[
0,
0,
0
],
[
5.516159848422449,
1.3878877140587709,
5.4511675198608796
],
[
5.516159848422449,
1.3878877140587715,
9.554269120139118
],
[
6.700623255138961,
4.738056141885035,
7.502718319999998
],
[
3.147233034989423,
4.738056141885036,
9.554269120139118
],
[
3.1472330349894224,
4.738056141885035,
5.451167519860879
],
[
1.9627696282729103,
1.3878877140587722,
7.502718319999998
]
] |
[
[
6.497544662558903,
0,
3.7513591600000002
],
[
2.1658482208529666,
6.125943855943811,
3.75135916
],
[
0,
0,
7.502718319999998
]
] |
[
55,
55,
42,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.852319
| 0
| 0
| 225
| 225
|
[
"Cl",
"Cs",
"Mo"
] |
mp-1184192
|
mp-1184192
|
Er3Tm
|
# generated using pymatgen
data_Er3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14454211
_cell_length_b 7.14454211
_cell_length_c 5.57591200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000104
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Tm
_chemical_formula_sum 'Er6 Tm2'
_cell_volume 246.48774920
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16679400 0.33358900 0.25000000 1
Er Er1 1 0.66641100 0.83320600 0.25000000 1
Er Er2 1 0.16679400 0.83320600 0.25000000 1
Er Er3 1 0.83320600 0.66641100 0.75000000 1
Er Er4 1 0.33358900 0.16679400 0.75000000 1
Er Er5 1 0.83320600 0.16679400 0.75000000 1
Tm Tm6 1 0.33333300 0.66666700 0.75000000 1
Tm Tm7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Er3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14454211
_cell_length_b 7.14454211
_cell_length_c 5.57591200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Tm
_chemical_formula_sum 'Er6 Tm2'
_cell_volume 246.48775162
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16679450 0.33358900 0.25000000 1.0
Er Er1 1 0.66641100 0.83320550 0.25000000 1.0
Er Er2 1 0.16679450 0.83320550 0.25000000 1.0
Er Er3 1 0.83320550 0.66641100 0.75000000 1.0
Er Er4 1 0.33358900 0.16679450 0.75000000 1.0
Er Er5 1 0.83320550 0.16679450 0.75000000 1.0
Tm Tm6 1 0.33333333 0.66666667 0.75000000 1.0
Tm Tm7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
4.181934000000002,
5.155341227497518,
-1.784763681838094
],
[
4.181934000000001,
2.0640335340116005,
0.0000036097362034403564
],
[
4.181934000000002,
5.155341227497518,
1.7847710135337753
],
[
1.393978000000001,
1.032013673328349,
5.357034849147397
],
[
1.3939780000000015,
4.123321366814267,
3.5722675575730993
],
[
1.3939780000000004,
1.032013673328349,
1.7875001537755275
],
[
1.3939780000000015,
4.124903267217245,
7.487286806949873e-8
],
[
4.181934000000001,
2.0624516336086227,
3.572271092436434
]
] |
[
[
5.575912,
0,
3.4142613915636583e-16
],
[
2.3688713302454173e-15,
6.187354900825867,
-3.572270942690697
],
[
0,
0,
7.14454211
]
] |
[
68,
68,
68,
68,
68,
68,
69,
69
] |
[
1,
1,
1
] | 0.007531
| 0
| 0.007531
| 194
| 194
|
[
"Er",
"Tm"
] |
mp-1097061
|
mp-1097061
|
CaTlF3
|
# generated using pymatgen
data_CaTlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51086491
_cell_length_b 4.51086491
_cell_length_c 4.50862431
_cell_angle_alpha 89.92703745
_cell_angle_beta 89.92703745
_cell_angle_gamma 89.96285261
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTlF3
_chemical_formula_sum 'Ca1 Tl1 F3'
_cell_volume 91.74087870
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50094500 0.50094500 0.51262400 1
Tl Tl1 1 0.00822700 0.00822700 0.00614000 1
F F2 1 0.00042100 0.49849400 0.51690300 1
F F3 1 0.48849900 0.48849900 0.01305300 1
F F4 1 0.49849400 0.00042100 0.51690300 1
|
# generated using pymatgen
data_CaTlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38139400
_cell_length_b 6.37725800
_cell_length_c 4.50862431
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.10315122
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTlF3
_chemical_formula_sum 'Ca2 Tl2 F6'
_cell_volume 183.48175745
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49905500 0.00000000 0.51262400 1.0
Ca Ca1 1 0.99905500 0.50000000 0.51262400 1.0
Tl Tl2 1 0.99177300 0.00000000 0.00614000 1.0
Tl Tl3 1 0.49177300 0.50000000 0.00614000 1.0
F F4 1 0.75054250 0.24903650 0.51690300 1.0
F F5 1 0.51150100 0.00000000 0.01305300 1.0
F F6 1 0.75054250 0.75096350 0.51690300 1.0
F F7 1 0.25054250 0.74903650 0.51690300 1.0
F F8 1 0.01150100 0.50000000 0.01305300 1.0
F F9 1 0.25054250 0.25096350 0.51690300 1.0
|
[
[
2.2002583651049714,
2.2511673915884916,
2.2554274636138385
],
[
4.486631075617957,
4.473749461397827,
4.482360750700708
],
[
2.1809800474864196,
2.262223510206246,
4.513206212356123
],
[
4.452705941258967,
2.307309558996313,
2.314474347809061
],
[
2.183839275324408,
4.508961236971141,
2.267922854939268
]
] |
[
[
4.5086206543152505,
0,
0.005741446238028831
],
[
0.005740579870799166,
4.5108603091612975,
0.0029245931852853423
],
[
0,
0,
4.5108649100000004
]
] |
[
20,
81,
9,
9,
9
] |
[
1,
1,
1
] | -3.30319
| 4.8393
| 0.018102
| 8
| 8
|
[
"Ca",
"F",
"Tl"
] |
mp-569410
|
mp-569410
|
PCl5
|
# generated using pymatgen
data_PCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78962488
_cell_length_b 8.78962488
_cell_length_c 9.24075404
_cell_angle_alpha 61.54518196
_cell_angle_beta 61.54518196
_cell_angle_gamma 59.15504242
_symmetry_Int_Tables_number 1
_chemical_formula_structural PCl5
_chemical_formula_sum 'P3 Cl15'
_cell_volume 512.76780947
_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
P P0 1 0.26014900 0.26014900 0.22380500 1
P P1 1 0.73985100 0.73985100 0.77619500 1
P P2 1 0.50000000 0.50000000 0.50000000 1
Cl Cl3 1 0.33871700 0.33871700 0.57420100 1
Cl Cl4 1 0.63951100 0.28684700 0.69152700 1
Cl Cl5 1 0.14822000 0.14822000 0.47116900 1
Cl Cl6 1 0.53330100 0.16112300 0.16699500 1
Cl Cl7 1 0.66128300 0.66128300 0.42579900 1
Cl Cl8 1 0.71315300 0.36048900 0.30847300 1
Cl Cl9 1 0.28684700 0.63951100 0.69152700 1
Cl Cl10 1 0.80483300 0.80483300 0.91067600 1
Cl Cl11 1 0.46669900 0.83887700 0.83300500 1
Cl Cl12 1 0.19516700 0.19516700 0.08932400 1
Cl Cl13 1 0.85178000 0.85178000 0.52883100 1
Cl Cl14 1 0.36048900 0.71315300 0.30847300 1
Cl Cl15 1 0.16112300 0.53330100 0.16699500 1
Cl Cl16 1 0.00000000 0.00000000 0.00000000 1
Cl Cl17 1 0.83887700 0.46669900 0.83300500 1
|
# generated using pymatgen
data_PCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.28847400
_cell_length_b 8.67713000
_cell_length_c 9.24075404
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.22016413
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PCl5
_chemical_formula_sum 'P6 Cl30'
_cell_volume 1025.53561828
_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
P P0 1 0.73985100 0.00000000 0.22380500 1.0
P P1 1 0.26014900 0.00000000 0.77619500 1.0
P P2 1 0.00000000 0.50000000 0.50000000 1.0
P P3 1 0.23985100 0.50000000 0.22380500 1.0
P P4 1 0.76014900 0.50000000 0.77619500 1.0
P P5 1 0.50000000 0.00000000 0.50000000 1.0
Cl Cl6 1 0.16128300 0.50000000 0.57420100 1.0
Cl Cl7 1 0.03682100 0.32366800 0.69152700 1.0
Cl Cl8 1 0.85178000 0.00000000 0.47116900 1.0
Cl Cl9 1 0.65278800 0.81391100 0.16699500 1.0
Cl Cl10 1 0.83871700 0.50000000 0.42579900 1.0
Cl Cl11 1 0.96317900 0.32366800 0.30847300 1.0
Cl Cl12 1 0.03682100 0.67633200 0.69152700 1.0
Cl Cl13 1 0.19516700 0.00000000 0.91067600 1.0
Cl Cl14 1 0.34721200 0.18608900 0.83300500 1.0
Cl Cl15 1 0.80483300 0.00000000 0.08932400 1.0
Cl Cl16 1 0.14822000 0.00000000 0.52883100 1.0
Cl Cl17 1 0.96317900 0.67633200 0.30847300 1.0
Cl Cl18 1 0.65278800 0.18608900 0.16699500 1.0
Cl Cl19 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl20 1 0.34721200 0.81391100 0.83300500 1.0
Cl Cl21 1 0.66128300 0.00000000 0.57420100 1.0
Cl Cl22 1 0.53682100 0.82366800 0.69152700 1.0
Cl Cl23 1 0.35178000 0.50000000 0.47116900 1.0
Cl Cl24 1 0.15278800 0.31391100 0.16699500 1.0
Cl Cl25 1 0.33871700 0.00000000 0.42579900 1.0
Cl Cl26 1 0.46317900 0.82366800 0.30847300 1.0
Cl Cl27 1 0.53682100 0.17633200 0.69152700 1.0
Cl Cl28 1 0.69516700 0.50000000 0.91067600 1.0
Cl Cl29 1 0.84721200 0.68608900 0.83300500 1.0
Cl Cl30 1 0.30483300 0.50000000 0.08932400 1.0
Cl Cl31 1 0.64822000 0.50000000 0.52883100 1.0
Cl Cl32 1 0.46317900 0.17633200 0.30847300 1.0
Cl Cl33 1 0.15278800 0.68608900 0.16699500 1.0
Cl Cl34 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl35 1 0.84721200 0.31391100 0.83300500 1.0
|
[
[
2.681478024707154,
1.8554111792442922,
4.1957568508209295
],
[
7.669990893490173,
5.395205980176461,
13.290682097143362
],
[
5.175734459098663,
3.625308579710377,
8.743219473982148
],
[
4.608979245819104,
5.4261081105099125,
9.80789945922482
],
[
3.2257465473197153,
2.77056957587206,
9.150209346962345
],
[
1.7608806576656357,
1.6849781722949486,
5.9251482497717545
],
[
1.6071773045562938,
1.0047977765696863,
2.7775476221237656
],
[
5.7424896723782215,
1.8245090489108418,
7.678539488739473
],
[
4.4244933796039065,
4.480047583548691,
6.898299298670484
],
[
5.926975538593421,
2.770569575872061,
10.588139649293808
],
[
7.4558419455942,
3.477816525453438,
13.692972351107295
],
[
8.744291613641032,
6.245819382851065,
14.708891325840526
],
[
2.8956269726031265,
3.772800633967314,
3.7934665968569945
],
[
8.59058826053169,
5.565638987125804,
11.561290698192536
],
[
7.125722370877611,
4.480047583548691,
8.336229601001946
],
[
4.457873728104672,
1.0047977765696872,
4.295043096743005
],
[
0,
0,
0
],
[
5.893595190092655,
6.245819382851065,
13.191395851221287
]
] |
[
[
7.659497400567409,
0,
4.0773379259903555
],
[
2.6919715176299186,
7.250617159420754,
4.176044263043388
],
[
0,
0,
9.23305675893055
]
] |
[
15,
15,
15,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.080135
| 1.7518
| 0.005558
| 12
| 12
|
[
"Cl",
"P"
] |
mp-1078332
|
mp-1078332
|
RbCa(FeAs)4
|
# generated using pymatgen
data_RbCa(FeAs)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93908100
_cell_length_b 3.93908100
_cell_length_c 12.25637600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCa(FeAs)4
_chemical_formula_sum 'Rb1 Ca1 Fe4 As4'
_cell_volume 190.17433158
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.50000000 0.00000000 0.77998800 1
Fe Fe3 1 0.00000000 0.50000000 0.77998800 1
Fe Fe4 1 0.50000000 0.00000000 0.22001200 1
Fe Fe5 1 0.00000000 0.50000000 0.22001200 1
As As6 1 0.00000000 0.00000000 0.67853700 1
As As7 1 0.00000000 0.00000000 0.32146300 1
As As8 1 0.50000000 0.50000000 0.87629400 1
As As9 1 0.50000000 0.50000000 0.12370600 1
|
# generated using pymatgen
data_RbCa(FeAs)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93908100
_cell_length_b 3.93908100
_cell_length_c 12.25637600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCa(FeAs)4
_chemical_formula_sum 'Rb1 Ca1 Fe4 As4'
_cell_volume 190.17433158
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.77998800 1.0
Fe Fe3 1 0.00000000 0.50000000 0.77998800 1.0
Fe Fe4 1 0.50000000 0.00000000 0.22001200 1.0
Fe Fe5 1 0.00000000 0.50000000 0.22001200 1.0
As As6 1 0.00000000 0.00000000 0.67853700 1.0
As As7 1 0.00000000 0.00000000 0.32146300 1.0
As As8 1 0.50000000 0.50000000 0.87629400 1.0
As As9 1 0.50000000 0.50000000 0.12370600 1.0
|
[
[
1.9695404999999997,
1.9695405,
6.128188
],
[
0,
0,
0
],
[
1.9695405,
0,
9.559826203487999
],
[
-1.2059957345580387e-16,
1.9695405,
9.559826203487999
],
[
1.9695405,
0,
2.696549796512
],
[
-1.2059957345580387e-16,
1.9695405,
2.696549796512
],
[
0,
0,
8.316404601912
],
[
0,
0,
3.939971398088
],
[
1.9695404999999997,
1.9695405,
10.740188750544
],
[
1.9695404999999997,
1.9695405,
1.516187249456
]
] |
[
[
3.939081,
0,
2.4119914691160774e-16
],
[
-2.4119914691160774e-16,
3.939081,
2.4119914691160774e-16
],
[
0,
0,
12.256376
]
] |
[
37,
20,
26,
26,
26,
26,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.391749
| 0
| 0.010209
| 123
| 123
|
[
"As",
"Ca",
"Fe",
"Rb"
] |
mp-1207204
|
mp-1207204
|
LuF3
|
# generated using pymatgen
data_LuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88050483
_cell_length_b 3.88050483
_cell_length_c 4.26460700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001412
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuF3
_chemical_formula_sum 'Lu1 F3'
_cell_volume 55.61424447
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
F F1 1 0.66666700 0.33333300 0.89823100 1
F F2 1 0.33333300 0.66666700 0.10176900 1
F F3 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88050483
_cell_length_b 3.88050483
_cell_length_c 4.26460700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuF3
_chemical_formula_sum 'Lu1 F3'
_cell_volume 55.61425243
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
F F1 1 0.66666667 0.33333333 0.89823100 1.0
F F2 1 0.33333333 0.66666667 0.10176900 1.0
F F3 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.4581861647430202e-16,
2.2404106675777116,
0.4340047897830005
],
[
1.9402520009040873,
1.1202053337888558,
3.8306022102170005
],
[
0,
0,
2.1323035
]
] |
[
[
3.8805040018081742,
0,
1.0992573182361428e-15
],
[
-1.9402520009040871,
3.3606160013665676,
2.376123909567672e-16
],
[
0,
0,
4.264607
]
] |
[
71,
9,
9,
9
] |
[
1,
1,
1
] | -4.453408
| 7.4832
| 0
| 164
| 164
|
[
"F",
"Lu"
] |
mp-1209563
|
mp-1209563
|
PrAs2Pd3
|
# generated using pymatgen
data_PrAs2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17745700
_cell_length_b 8.69249572
_cell_length_c 10.13036615
_cell_angle_alpha 107.61897698
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.90371952
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAs2Pd3
_chemical_formula_sum 'Pr3 As6 Pd9'
_cell_volume 339.27740451
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.84548300 0.69096600 0.29990900 1
Pr Pr1 1 0.15451700 0.30903400 0.70009100 1
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1
As As3 1 0.80073100 0.60146300 0.86935100 1
As As4 1 0.19926900 0.39853700 0.13064900 1
As As5 1 0.53829300 0.07658600 0.78552900 1
As As6 1 0.46170700 0.92341400 0.21447100 1
As As7 1 0.63608200 0.27216400 0.45284200 1
As As8 1 0.36391800 0.72783600 0.54715800 1
Pd Pd9 1 0.95701400 0.91402800 0.66748100 1
Pd Pd10 1 0.04298600 0.08597200 0.33251900 1
Pd Pd11 1 0.77972900 0.55945900 0.60882400 1
Pd Pd12 1 0.22027100 0.44054100 0.39117600 1
Pd Pd13 1 0.37676800 0.75353500 0.79992500 1
Pd Pd14 1 0.62323200 0.24646500 0.20007500 1
Pd Pd15 1 0.50000000 0.00000000 0.50000000 1
Pd Pd16 1 0.68000000 0.36000000 0.96783200 1
Pd Pd17 1 0.32000000 0.64000000 0.03216800 1
|
# generated using pymatgen
data_PrAs2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.87562657
_cell_length_b 4.17745700
_cell_length_c 10.13036615
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.16904777
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAs2Pd3
_chemical_formula_sum 'Pr6 As12 Pd18'
_cell_volume 678.55480901
_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
Pr Pr0 1 0.34548300 0.50000000 0.29990900 1.0
Pr Pr1 1 0.15451700 0.00000000 0.70009100 1.0
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr3 1 0.84548300 0.00000000 0.29990900 1.0
Pr Pr4 1 0.65451700 0.50000000 0.70009100 1.0
Pr Pr5 1 0.50000000 0.50000000 0.00000000 1.0
As As6 1 0.30073150 0.50000000 0.86935100 1.0
As As7 1 0.19926850 0.00000000 0.13064900 1.0
As As8 1 0.03829300 0.50000000 0.78552900 1.0
As As9 1 0.46170700 0.00000000 0.21447100 1.0
As As10 1 0.13608200 0.50000000 0.45284200 1.0
As As11 1 0.36391800 0.00000000 0.54715800 1.0
As As12 1 0.80073150 0.00000000 0.86935100 1.0
As As13 1 0.69926850 0.50000000 0.13064900 1.0
As As14 1 0.53829300 0.00000000 0.78552900 1.0
As As15 1 0.96170700 0.50000000 0.21447100 1.0
As As16 1 0.63608200 0.00000000 0.45284200 1.0
As As17 1 0.86391800 0.50000000 0.54715800 1.0
Pd Pd18 1 0.45701400 0.50000000 0.66748100 1.0
Pd Pd19 1 0.04298600 0.00000000 0.33251900 1.0
Pd Pd20 1 0.27972950 0.50000000 0.60882400 1.0
Pd Pd21 1 0.22027050 0.00000000 0.39117600 1.0
Pd Pd22 1 0.37676750 0.00000000 0.79992500 1.0
Pd Pd23 1 0.12323250 0.50000000 0.20007500 1.0
Pd Pd24 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd25 1 0.18000000 0.50000000 0.96783200 1.0
Pd Pd26 1 0.32000000 0.00000000 0.03216800 1.0
Pd Pd27 1 0.95701400 0.00000000 0.66748100 1.0
Pd Pd28 1 0.54298600 0.50000000 0.33251900 1.0
Pd Pd29 1 0.77972950 0.00000000 0.60882400 1.0
Pd Pd30 1 0.72027050 0.50000000 0.39117600 1.0
Pd Pd31 1 0.87676750 0.50000000 0.79992500 1.0
Pd Pd32 1 0.62323250 0.00000000 0.20007500 1.0
Pd Pd33 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd34 1 0.68000000 0.00000000 0.96783200 1.0
Pd Pd35 1 0.82000000 0.50000000 0.03216800 1.0
|
[
[
2.088728154289443,
5.539549965119416,
1.220192093634932
],
[
-1.5461877476114764e-7,
2.4775593646007383,
6.2790809373904475
],
[
0,
0,
0
],
[
2.0887261103419195,
4.821994628781473,
7.224338782250818
],
[
0.0000018893287492203457,
3.195114700938681,
0.2749342487745614
],
[
2.0887284616817783,
0.6139983351259478,
7.75619149383356
],
[
-4.620111096025667e-7,
7.403110994594207,
-0.25691846280818076
],
[
2.088728363828368,
2.1819685436139564,
3.8713664404656916
],
[
-3.6415769944421787e-7,
5.835140786106199,
3.627906590559688
],
[
2.088728042684982,
7.327862406425453,
4.356934146818015
],
[
-4.30143133023116e-8,
0.6892469232947012,
3.1423388842073643
],
[
2.0887261313577525,
4.485243968495908,
4.695621315659178
],
[
0.0000018683129158114797,
3.5318653612242468,
2.8036517153662017
],
[
0.0000017117128369908494,
6.041172478770677,
6.12091238913221
],
[
2.088726287957831,
1.975936850949478,
1.3783606418931702
],
[
2.0887285,
0,
5.065183075
],
[
2.088728319881441,
2.8861593586992558,
8.857299008855938
],
[
-3.2021077235218606e-7,
5.1309499710208994,
-1.3580259778305575
]
] |
[
[
4.177457,
0,
2.5579546718128527e-16
],
[
-2.088729000329332,
8.017109329720155,
-2.631093118974621
],
[
0,
0,
10.13036615
]
] |
[
59,
59,
59,
33,
33,
33,
33,
33,
33,
46,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.831648
| 0
| 0
| 12
| 12
|
[
"As",
"Pd",
"Pr"
] |
mp-1189379
|
mp-1189379
|
Tb2Ni7
|
# generated using pymatgen
data_Tb2Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.33071617
_cell_length_b 12.33071617
_cell_length_c 12.33071610
_cell_angle_alpha 23.05886134
_cell_angle_beta 23.05886134
_cell_angle_gamma 23.05886364
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ni7
_chemical_formula_sum 'Tb4 Ni14'
_cell_volume 252.44718478
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94908200 0.94908200 0.94908200 1
Tb Tb1 1 0.05091800 0.05091800 0.05091800 1
Tb Tb2 1 0.85230000 0.85230000 0.85230000 1
Tb Tb3 1 0.14770000 0.14770000 0.14770000 1
Ni Ni4 1 0.39010900 0.89012100 0.39010900 1
Ni Ni5 1 0.39010900 0.39010900 0.89012100 1
Ni Ni6 1 0.89012100 0.39010900 0.39010900 1
Ni Ni7 1 0.60989100 0.10987900 0.60989100 1
Ni Ni8 1 0.60989100 0.60989100 0.10987900 1
Ni Ni9 1 0.10987900 0.60989100 0.60989100 1
Ni Ni10 1 0.50000000 0.50000000 0.00000000 1
Ni Ni11 1 0.00000000 0.50000000 0.50000000 1
Ni Ni12 1 0.50000000 0.00000000 0.50000000 1
Ni Ni13 1 0.72199100 0.72199100 0.72199100 1
Ni Ni14 1 0.27800900 0.27800900 0.27800900 1
Ni Ni15 1 0.61194700 0.61194700 0.61194700 1
Ni Ni16 1 0.38805300 0.38805300 0.38805300 1
Ni Ni17 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Tb2Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92911175
_cell_length_b 4.92911175
_cell_length_c 35.99348025
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ni7
_chemical_formula_sum 'Tb12 Ni42'
_cell_volume 757.34157968
_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
Tb Tb0 1 0.66666667 0.33333333 0.28241533 1.0
Tb Tb1 1 0.00000000 0.00000000 0.05091800 1.0
Tb Tb2 1 0.66666667 0.33333333 0.18563333 1.0
Tb Tb3 1 0.00000000 0.00000000 0.14770000 1.0
Tb Tb4 1 0.33333333 0.66666667 0.61574867 1.0
Tb Tb5 1 0.66666667 0.33333333 0.38425133 1.0
Tb Tb6 1 0.33333333 0.66666667 0.51896667 1.0
Tb Tb7 1 0.66666667 0.33333333 0.48103333 1.0
Tb Tb8 1 0.00000000 0.00000000 0.94908200 1.0
Tb Tb9 1 0.33333333 0.66666667 0.71758467 1.0
Tb Tb10 1 0.00000000 0.00000000 0.85230000 1.0
Tb Tb11 1 0.33333333 0.66666667 0.81436667 1.0
Ni Ni12 1 0.16666267 0.83333733 0.22344633 1.0
Ni Ni13 1 0.16666267 0.33332533 0.22344633 1.0
Ni Ni14 1 0.66667467 0.83333733 0.22344633 1.0
Ni Ni15 1 0.50000400 0.49999600 0.10988700 1.0
Ni Ni16 1 0.50000400 0.00000800 0.10988700 1.0
Ni Ni17 1 0.99999200 0.49999600 0.10988700 1.0
Ni Ni18 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni19 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni20 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni21 1 0.66666667 0.33333333 0.05532433 1.0
Ni Ni22 1 0.00000000 0.00000000 0.27800900 1.0
Ni Ni23 1 0.33333333 0.66666667 0.27861367 1.0
Ni Ni24 1 0.33333333 0.66666667 0.05471967 1.0
Ni Ni25 1 0.33333333 0.66666667 0.16666667 1.0
Ni Ni26 1 0.83332933 0.16667067 0.55677967 1.0
Ni Ni27 1 0.83332933 0.66665867 0.55677967 1.0
Ni Ni28 1 0.33334133 0.16667067 0.55677967 1.0
Ni Ni29 1 0.16667067 0.83332933 0.44322033 1.0
Ni Ni30 1 0.16667067 0.33334133 0.44322033 1.0
Ni Ni31 1 0.66665867 0.83332933 0.44322033 1.0
Ni Ni32 1 0.16666667 0.33333333 0.33333333 1.0
Ni Ni33 1 0.66666667 0.83333333 0.33333333 1.0
Ni Ni34 1 0.16666667 0.83333333 0.33333333 1.0
Ni Ni35 1 0.33333333 0.66666667 0.38865767 1.0
Ni Ni36 1 0.66666667 0.33333333 0.61134233 1.0
Ni Ni37 1 0.00000000 0.00000000 0.61194700 1.0
Ni Ni38 1 0.00000000 0.00000000 0.38805300 1.0
Ni Ni39 1 1.00000000 1.00000000 0.50000000 1.0
Ni Ni40 1 0.49999600 0.50000400 0.89011300 1.0
Ni Ni41 1 0.49999600 0.99999200 0.89011300 1.0
Ni Ni42 1 0.00000800 0.50000400 0.89011300 1.0
Ni Ni43 1 0.83333733 0.16666267 0.77655367 1.0
Ni Ni44 1 0.83333733 0.66667467 0.77655367 1.0
Ni Ni45 1 0.33332533 0.16666267 0.77655367 1.0
Ni Ni46 1 0.83333333 0.66666667 0.66666667 1.0
Ni Ni47 1 0.33333333 0.16666667 0.66666667 1.0
Ni Ni48 1 0.83333333 0.16666667 0.66666667 1.0
Ni Ni49 1 0.00000000 0.00000000 0.72199100 1.0
Ni Ni50 1 0.33333333 0.66666667 0.94467567 1.0
Ni Ni51 1 0.66666667 0.33333333 0.94528033 1.0
Ni Ni52 1 0.66666667 0.33333333 0.72138633 1.0
Ni Ni53 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
6.780237739661534,
4.02318557673433,
3.753613937885707
],
[
0.36375797373470997,
0.2158428494020102,
10.547477462400577
],
[
6.088827546527618,
3.6129239275960026,
7.143091172344
],
[
1.0551681668686252,
0.6261044985403373,
7.158000227942284
],
[
5.201821342839974,
1.6536831402916212,
5.326222985584856
],
[
2.786937023757295,
1.6536831402916212,
4.833617338261482
],
[
3.944136289321299,
3.773248221700905,
5.326222985584855
],
[
1.9421743705562697,
2.585345285844719,
8.97486841470143
],
[
4.357058689638949,
2.585345285844719,
9.467474062024804
],
[
3.1998594240749445,
0.4657802044354349,
8.97486841470143
],
[
3.571997856698122,
2.11951421306817,
0.985187650143143
],
[
4.729169350146283,
4.239028426136341,
1.4777814752147145
],
[
1.157171493448161,
2.11951421306817,
0.49259382507157146
],
[
5.157900609110668,
3.0605403724146036,
11.706743390163695
],
[
1.9860951042855763,
1.1784880537217377,
2.594348010122589
],
[
4.371746744825692,
2.5940607282888553,
3.2299632781441887
],
[
2.772248968570553,
1.6449676978474852,
11.071128122142095
],
[
3.571997856698122,
2.11951421306817,
7.15054570014314
]
] |
[
[
4.829652726499922,
0,
0.985187650143143
],
[
2.3143429868963223,
4.239028426136341,
0.985187650143143
],
[
0,
0,
12.3307161
]
] |
[
65,
65,
65,
65,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.387451
| 0
| 0
| 166
| 166
|
[
"Ni",
"Tb"
] |
mp-27425
|
mp-27425
|
Sr(HO)2
|
# generated using pymatgen
data_Sr(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95947300
_cell_length_b 6.07935000
_cell_length_c 10.02662500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(HO)2
_chemical_formula_sum 'Sr4 H8 O8'
_cell_volume 241.35111279
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.59971700 0.34096500 1
Sr Sr1 1 0.25000000 0.40028300 0.65903500 1
Sr Sr2 1 0.25000000 0.09971700 0.15903500 1
Sr Sr3 1 0.75000000 0.90028300 0.84096500 1
H H4 1 0.75000000 0.37255400 0.03200800 1
H H5 1 0.25000000 0.62744600 0.96799200 1
H H6 1 0.25000000 0.87255400 0.46799200 1
H H7 1 0.75000000 0.12744600 0.53200800 1
H H8 1 0.25000000 0.18667400 0.40717700 1
H H9 1 0.75000000 0.81332600 0.59282300 1
H H10 1 0.75000000 0.68667400 0.09282300 1
H H11 1 0.25000000 0.31332600 0.90717700 1
O O12 1 0.75000000 0.12962700 0.62920000 1
O O13 1 0.25000000 0.87037300 0.37080000 1
O O14 1 0.25000000 0.62962700 0.87080000 1
O O15 1 0.75000000 0.37037300 0.12920000 1
O O16 1 0.25000000 0.34752800 0.39576400 1
O O17 1 0.75000000 0.65247200 0.60423600 1
O O18 1 0.75000000 0.84752800 0.10423600 1
O O19 1 0.25000000 0.15247200 0.89576400 1
|
# generated using pymatgen
data_Sr(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95947300
_cell_length_b 6.07935000
_cell_length_c 10.02662500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(HO)2
_chemical_formula_sum 'Sr4 H8 O8'
_cell_volume 241.35111279
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.59971700 0.34096500 1.0
Sr Sr1 1 0.25000000 0.40028300 0.65903500 1.0
Sr Sr2 1 0.25000000 0.09971700 0.15903500 1.0
Sr Sr3 1 0.75000000 0.90028300 0.84096500 1.0
H H4 1 0.75000000 0.37255400 0.03200800 1.0
H H5 1 0.25000000 0.62744600 0.96799200 1.0
H H6 1 0.25000000 0.87255400 0.46799200 1.0
H H7 1 0.75000000 0.12744600 0.53200800 1.0
H H8 1 0.25000000 0.18667400 0.40717700 1.0
H H9 1 0.75000000 0.81332600 0.59282300 1.0
H H10 1 0.75000000 0.68667400 0.09282300 1.0
H H11 1 0.25000000 0.31332600 0.90717700 1.0
O O12 1 0.75000000 0.12962700 0.62920000 1.0
O O13 1 0.25000000 0.87037300 0.37080000 1.0
O O14 1 0.25000000 0.62962700 0.87080000 1.0
O O15 1 0.75000000 0.37037300 0.12920000 1.0
O O16 1 0.25000000 0.34752800 0.39576400 1.0
O O17 1 0.75000000 0.65247200 0.60423600 1.0
O O18 1 0.75000000 0.84752800 0.10423600 1.0
O O19 1 0.25000000 0.15247200 0.89576400 1.0
|
[
[
2.96960475,
3.6458895439499996,
3.418728193125
],
[
0.9898682499999999,
2.4334604560499997,
6.607896806875
],
[
0.98986825,
0.60621454395,
1.594584306875
],
[
2.96960475,
5.4731354560500005,
8.432040693125
],
[
2.9696047500000002,
2.2648861599,
0.3209322130000003
],
[
0.9898682499999998,
3.8144638400999997,
9.705692786999998
],
[
0.9898682499999997,
5.3045611599,
4.692380287000001
],
[
2.9696047500000002,
0.7747888401,
5.334244713
],
[
0.9898682499999999,
1.1348565819,
4.082611087625
],
[
2.96960475,
4.9444934180999995,
5.9440139123749995
],
[
2.96960475,
4.1745315819,
0.9307014123750004
],
[
0.9898682499999999,
1.9048184180999999,
9.095923587625
],
[
2.9696047500000002,
0.7880479024499999,
6.308752449999999
],
[
0.9898682499999997,
5.291302097549999,
3.7178725500000005
],
[
0.9898682499999998,
3.82772290245,
8.73118505
],
[
2.9696047500000002,
2.25162709755,
1.2954399500000002
],
[
0.9898682499999999,
2.1127443468,
3.9681772165
],
[
2.96960475,
3.9666056532000002,
6.0584477835
],
[
2.96960475,
5.1524193467999995,
1.0451352835000003
],
[
0.9898682499999999,
0.9269306531999999,
8.981489716499999
]
] |
[
[
3.959473,
0,
2.424477967880184e-16
],
[
-3.7225282591982307e-16,
6.07935,
3.7225282591982307e-16
],
[
0,
0,
10.026625
]
] |
[
38,
38,
38,
38,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.116176
| 4.0386
| 0
| 62
| 62
|
[
"Sr",
"H",
"O"
] |
mp-777516
|
mp-777516
|
Mn6O5F7
|
# generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72850400
_cell_length_b 5.70740070
_cell_length_c 7.90600363
_cell_angle_alpha 86.19956774
_cell_angle_beta 88.85619760
_cell_angle_gamma 88.68518585
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn6 O5 F7'
_cell_volume 212.80139598
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.52325900 0.50796500 0.00143000 1
Mn Mn1 1 0.52136500 0.84154700 0.67064200 1
Mn Mn2 1 0.46409300 0.18360100 0.34581700 1
Mn Mn3 1 0.99439500 0.32336700 0.67444700 1
Mn Mn4 1 0.00614900 0.65428200 0.31083300 1
Mn Mn5 1 0.97674600 0.99075000 0.99357900 1
O O6 1 0.80393400 0.04221800 0.78065400 1
O O7 1 0.81051800 0.70830100 0.09388300 1
O O8 1 0.69438700 0.53866100 0.76952200 1
O O9 1 0.30150100 0.12296300 0.57467200 1
O O10 1 0.31319800 0.47680100 0.22492700 1
F F11 1 0.80817500 0.36414900 0.43362700 1
F F12 1 0.69424300 0.19870100 0.12007100 1
F F13 1 0.70516600 0.86396700 0.42136500 1
F F14 1 0.30027200 0.79574500 0.89626100 1
F F15 1 0.19199400 0.62531800 0.55735400 1
F F16 1 0.18898400 0.97511100 0.21298000 1
F F17 1 0.20162000 0.28655200 0.91793700 1
|
# generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72850400
_cell_length_b 5.70740070
_cell_length_c 7.90600363
_cell_angle_alpha 86.19956774
_cell_angle_beta 88.85619760
_cell_angle_gamma 88.68518585
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn6 O5 F7'
_cell_volume 212.80139601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.52325900 0.50796500 0.00143000 1.0
Mn Mn1 1 0.52136500 0.84154700 0.67064200 1.0
Mn Mn2 1 0.46409300 0.18360100 0.34581700 1.0
Mn Mn3 1 0.99439500 0.32336700 0.67444700 1.0
Mn Mn4 1 0.00614900 0.65428200 0.31083300 1.0
Mn Mn5 1 0.97674600 0.99075000 0.99357900 1.0
O O6 1 0.80393400 0.04221800 0.78065400 1.0
O O7 1 0.81051800 0.70830100 0.09388300 1.0
O O8 1 0.69438700 0.53866100 0.76952200 1.0
O O9 1 0.30150100 0.12296300 0.57467200 1.0
O O10 1 0.31319800 0.47680100 0.22492700 1.0
F F11 1 0.80817500 0.36414900 0.43362700 1.0
F F12 1 0.69424300 0.19870100 0.12007100 1.0
F F13 1 0.70516600 0.86396700 0.42136500 1.0
F F14 1 0.30027200 0.79574500 0.89626100 1.0
F F15 1 0.19199400 0.62531800 0.55735400 1.0
F F16 1 0.18898400 0.97511100 0.21298000 1.0
F F17 1 0.20162000 0.28655200 0.91793700 1.0
|
[
[
2.5364394988498846,
2.8921048680628707,
0.252856146852414
],
[
2.5686609093505415,
4.791358017587245,
5.669662166999906
],
[
2.2166909799605268,
1.0453345129707974,
2.8472912027766375
],
[
4.740978363923067,
1.841093923539784,
5.548368802968915
],
[
0.10983052396342796,
3.7251624763239817,
2.7055386198033538
],
[
4.739919482683738,
5.640847101735925,
8.322229106113264
],
[
3.805858823549607,
0.2403686933546175,
6.263707060466997
],
[
3.91920248337591,
4.032720305835637,
1.0866901497577761
],
[
3.349246632013132,
3.0668729151331564,
6.3531590916670515
],
[
1.4405424489573697,
0.7000913269449958,
4.618333667913289
],
[
1.5395164343497063,
2.714672257335141,
1.9882075305849745
],
[
3.865645694436767,
2.0732867335352365,
3.642295425520681
],
[
3.306603187487007,
1.1313065455079787,
1.0899784802259802
],
[
3.4403588923242188,
4.919006558612649,
3.724707535110608
],
[
1.5177765537314307,
4.530583776907246,
7.415211309058541
],
[
0.9848491026229232,
3.560255592191073,
4.661119414321032
],
[
1.0137955452383718,
5.5518062661830125,
2.070538035454451
],
[
0.9885413174135971,
1.6314872759996293,
7.384645141703625
]
] |
[
[
4.727561815220761,
0,
0.09438941297933989
],
[
0.1234341558557862,
5.693512088555059,
0.37829466954486535
],
[
0,
0,
7.90600363
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.411359
| 0
| 0.072593
| 1
| 1
|
[
"F",
"Mn",
"O"
] |
mp-1112117
|
mp-1112117
|
Cs2RbScI6
|
# generated using pymatgen
data_Cs2RbScI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.03570319
_cell_length_b 9.03570319
_cell_length_c 9.03570319
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbScI6
_chemical_formula_sum 'Cs2 Rb1 Sc1 I6'
_cell_volume 521.63998298
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.77340600 0.22659400 0.22659400 1
I I5 1 0.22659400 0.22659400 0.77340600 1
I I6 1 0.22659400 0.77340600 0.77340600 1
I I7 1 0.22659400 0.77340600 0.22659400 1
I I8 1 0.77340600 0.22659400 0.77340600 1
I I9 1 0.77340600 0.77340600 0.22659400 1
|
# generated using pymatgen
data_Cs2RbScI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.77841400
_cell_length_b 12.77841400
_cell_length_c 12.77841400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbScI6
_chemical_formula_sum 'Cs8 Rb4 Sc4 I24'
_cell_volume 2086.55993038
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb8 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb9 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb10 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc12 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc13 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc14 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.22659400 0.00000000 1.0
I I17 1 0.72659400 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.77340600 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.72659400 1.0
I I20 1 0.00000000 0.50000000 0.27340600 1.0
I I21 1 0.77340600 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.72659400 0.50000000 1.0
I I23 1 0.72659400 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.27340600 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.22659400 1.0
I I26 1 0.00000000 0.00000000 0.77340600 1.0
I I27 1 0.77340600 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.22659400 0.50000000 1.0
I I29 1 0.22659400 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.77340600 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.22659400 1.0
I I32 1 0.50000000 0.50000000 0.77340600 1.0
I I33 1 0.27340600 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.72659400 0.00000000 1.0
I I35 1 0.22659400 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.27340600 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.72659400 1.0
I I38 1 0.50000000 0.00000000 0.27340600 1.0
I I39 1 0.27340600 0.50000000 0.00000000 1.0
|
[
[
2.60838283453203,
1.8444051902281853,
4.517851594999999
],
[
7.82514850359609,
5.5332155706845585,
13.553554784999998
],
[
5.216765669064059,
3.688810380456373,
9.03570319
],
[
0,
0,
0
],
[
3.790470634547931,
5.705896162214483,
6.565287723634859
],
[
2.3641756000318033,
1.671724598698263,
9.03570319
],
[
6.643060703580189,
1.6717245986982623,
11.506118656365139
],
[
3.790470634547931,
5.705896162214483,
11.506118656365139
],
[
6.643060703580189,
1.6717245986982623,
6.565287723634858
],
[
8.069355738096316,
5.705896162214481,
9.03570319
]
] |
[
[
7.825148503596091,
0,
4.517851594999999
],
[
2.6083828345320295,
7.377620760912745,
4.517851595
],
[
0,
0,
9.03570319
]
] |
[
55,
55,
37,
21,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.636392
| 2.4133
| 0
| 225
| 225
|
[
"Cs",
"I",
"Rb",
"Sc"
] |
mp-7085
|
mp-7085
|
Tm2FeC4
|
# generated using pymatgen
data_Tm2FeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49927350
_cell_length_b 6.49927350
_cell_length_c 6.49927350
_cell_angle_alpha 135.02521455
_cell_angle_beta 110.06669221
_cell_angle_gamma 87.10351867
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2FeC4
_chemical_formula_sum 'Tm4 Fe2 C8'
_cell_volume 174.45482195
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.79963800 0.14470600 0.65493200 1
Tm Tm1 1 0.20036200 0.85529400 0.34506800 1
Tm Tm2 1 0.51022700 0.35529400 0.15493200 1
Tm Tm3 1 0.48977300 0.64470600 0.84506800 1
Fe Fe4 1 0.00000000 0.75000000 0.75000000 1
Fe Fe5 1 0.00000000 0.25000000 0.25000000 1
C C6 1 0.08863600 0.42179600 0.66684000 1
C C7 1 0.91136400 0.57820400 0.33316000 1
C C8 1 0.24504300 0.07820400 0.16684000 1
C C9 1 0.75495700 0.92179600 0.83316000 1
C C10 1 0.20980800 0.37010000 0.83970800 1
C C11 1 0.79019200 0.62990000 0.16029200 1
C C12 1 0.53039200 0.87010000 0.66029200 1
C C13 1 0.46960800 0.12990000 0.33970800 1
|
# generated using pymatgen
data_Tm2FeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97168600
_cell_length_b 7.44946200
_cell_length_c 9.42072600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2FeC4
_chemical_formula_sum 'Tm8 Fe4 C16'
_cell_volume 348.90964378
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.15493200 0.64470600 1.0
Tm Tm1 1 0.50000000 0.84506800 0.35529400 1.0
Tm Tm2 1 0.00000000 0.15493200 0.35529400 1.0
Tm Tm3 1 0.00000000 0.84506800 0.64470600 1.0
Tm Tm4 1 0.00000000 0.65493200 0.14470600 1.0
Tm Tm5 1 0.00000000 0.34506800 0.85529400 1.0
Tm Tm6 1 0.50000000 0.65493200 0.85529400 1.0
Tm Tm7 1 0.50000000 0.34506800 0.14470600 1.0
Fe Fe8 1 0.75000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.25000000 0.00000000 0.00000000 1.0
Fe Fe10 1 0.25000000 0.50000000 0.50000000 1.0
Fe Fe11 1 0.75000000 0.50000000 0.50000000 1.0
C C12 1 0.00000000 0.66684000 0.42179600 1.0
C C13 1 0.00000000 0.33316000 0.57820400 1.0
C C14 1 0.50000000 0.66684000 0.57820400 1.0
C C15 1 0.50000000 0.33316000 0.42179600 1.0
C C16 1 0.00000000 0.83970800 0.37010000 1.0
C C17 1 0.00000000 0.16029200 0.62990000 1.0
C C18 1 0.50000000 0.16029200 0.37010000 1.0
C C19 1 0.50000000 0.83970800 0.62990000 1.0
C C20 1 0.50000000 0.16684000 0.92179600 1.0
C C21 1 0.50000000 0.83316000 0.07820400 1.0
C C22 1 0.00000000 0.16684000 0.07820400 1.0
C C23 1 0.00000000 0.83316000 0.92179600 1.0
C C24 1 0.50000000 0.33970800 0.87010000 1.0
C C25 1 0.50000000 0.66029200 0.12990000 1.0
C C26 1 0.00000000 0.66029200 0.87010000 1.0
C C27 1 0.00000000 0.33970800 0.12990000 1.0
|
[
[
1.5664495048871419,
2.9814130076057013,
2.7151749932679645
],
[
4.794502665850544,
2.861905458340177,
7.915659490070562
],
[
3.045299531994317,
4.672539491472031,
5.641972022548212
],
[
3.3156526387433685,
1.1707789744738484,
4.988862460790313
],
[
1.1484143667786055,
6.208865820961679e-17,
0.4753927817331964
],
[
3.445243100335818,
7.475777524579279e-17,
1.4261783451995895
],
[
2.370651308353654,
1.4318701301692418,
7.271724622853731
],
[
3.9903008623840317,
4.411448335776637,
3.3591098604847947
],
[
0.5158837282511007,
0.5179283755475789,
5.253037970862304
],
[
5.8450684424865855,
5.325390090398301,
5.3777965124762215
],
[
2.5300483597581604,
2.7440690981559124,
6.886666475774135
],
[
3.830903810979525,
3.0992493677899673,
3.7441680075643906
],
[
5.393443498581732,
4.617343505242705,
6.468788012247857
],
[
0.9675086721559529,
1.2259749607031731,
4.162046471090669
]
] |
[
[
4.593657467114424,
0,
1.9015711269327862
],
[
1.7672947036232614,
5.843318465945878,
2.2299898573498784
],
[
0,
0,
6.499273499055861
]
] |
[
69,
69,
69,
69,
26,
26,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.318413
| 0
| 0
| 72
| 72
|
[
"C",
"Fe",
"Tm"
] |
mp-1215444
|
mp-1215444
|
YbPrSe2
|
# generated using pymatgen
data_YbPrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39979931
_cell_length_b 7.39979931
_cell_length_c 7.39979934
_cell_angle_alpha 32.83353779
_cell_angle_beta 32.83353779
_cell_angle_gamma 32.83354376
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPrSe2
_chemical_formula_sum 'Yb1 Pr1 Se2'
_cell_volume 105.97666497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.50000000 1
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.24611200 0.24611200 0.24611200 1
Se Se3 1 0.75388800 0.75388800 0.75388800 1
|
# generated using pymatgen
data_YbPrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18269564
_cell_length_b 4.18269564
_cell_length_c 20.98400449
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPrSe2
_chemical_formula_sum 'Yb3 Pr3 Se6'
_cell_volume 317.93001362
_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
Yb Yb0 1 0.33333333 0.66666667 0.16666667 1.0
Yb Yb1 1 1.00000000 1.00000000 0.50000000 1.0
Yb Yb2 1 0.66666667 0.33333333 0.83333333 1.0
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr4 1 0.66666667 0.33333333 0.33333333 1.0
Pr Pr5 1 0.33333333 0.66666667 0.66666667 1.0
Se Se6 1 0.00000000 0.00000000 0.24611200 1.0
Se Se7 1 0.66666667 0.33333333 0.08722133 1.0
Se Se8 1 0.66666667 0.33333333 0.57944533 1.0
Se Se9 1 0.33333333 0.66666667 0.42055467 1.0
Se Se10 1 0.33333333 0.66666667 0.91277867 1.0
Se Se11 1 0.00000000 0.00000000 0.75388800 1.0
|
[
[
2.9220553815240287,
1.7847637809155972,
4.88202227651219
],
[
0,
0,
0
],
[
1.4383057881152834,
0.8785035672973989,
2.5181302123696163
],
[
4.405804974932774,
2.691023994533796,
7.245914340654767
]
] |
[
[
4.012172212919185,
0,
1.1821226065121901
],
[
1.8319385501288725,
3.569527561831195,
1.1821226065121901
],
[
0,
0,
7.39979934
]
] |
[
70,
59,
34,
34
] |
[
1,
1,
1
] | -2.178808
| 0
| 0.018265
| 166
| 166
|
[
"Pr",
"Se",
"Yb"
] |
mp-7219
|
mp-7219
|
Na2ZrSe3
|
# generated using pymatgen
data_Na2ZrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01540834
_cell_length_b 7.01540834
_cell_length_c 7.33795997
_cell_angle_alpha 80.70524019
_cell_angle_beta 80.70524019
_cell_angle_gamma 120.08182507
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ZrSe3
_chemical_formula_sum 'Na4 Zr2 Se6'
_cell_volume 295.70624407
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.50000000 0.50000000 0.50000000 1
Na Na2 1 0.84236700 0.15763300 0.50000000 1
Na Na3 1 0.15763300 0.84236700 0.50000000 1
Zr Zr4 1 0.33122700 0.66877300 0.00000000 1
Zr Zr5 1 0.66877300 0.33122700 0.00000000 1
Se Se6 1 0.56283100 0.92423400 0.22419900 1
Se Se7 1 0.71404700 0.71404700 0.77720700 1
Se Se8 1 0.43716900 0.07576600 0.77580100 1
Se Se9 1 0.07576600 0.43716900 0.77580100 1
Se Se10 1 0.92423400 0.56283100 0.22419900 1
Se Se11 1 0.28595300 0.28595300 0.22279300 1
|
# generated using pymatgen
data_Na2ZrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00673000
_cell_length_b 12.15604999
_cell_length_c 7.33795997
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.87031582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ZrSe3
_chemical_formula_sum 'Na8 Zr4 Se12'
_cell_volume 591.41248725
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.65763300 0.50000000 1.0
Na Na3 1 0.00000000 0.84236700 0.50000000 1.0
Na Na4 1 0.50000000 0.50000000 0.00000000 1.0
Na Na5 1 0.00000000 0.50000000 0.50000000 1.0
Na Na6 1 0.00000000 0.15763300 0.50000000 1.0
Na Na7 1 0.50000000 0.34236700 0.50000000 1.0
Zr Zr8 1 0.00000000 0.66877300 0.00000000 1.0
Zr Zr9 1 0.50000000 0.83122700 0.00000000 1.0
Zr Zr10 1 0.50000000 0.16877300 0.00000000 1.0
Zr Zr11 1 0.00000000 0.33122700 0.00000000 1.0
Se Se12 1 0.24353250 0.68070150 0.77580100 1.0
Se Se13 1 0.71404700 0.00000000 0.22279300 1.0
Se Se14 1 0.25646750 0.81929850 0.22419900 1.0
Se Se15 1 0.75646750 0.68070150 0.22419900 1.0
Se Se16 1 0.74353250 0.81929850 0.77580100 1.0
Se Se17 1 0.28595300 0.00000000 0.77720700 1.0
Se Se18 1 0.74353250 0.18070150 0.77580100 1.0
Se Se19 1 0.21404700 0.50000000 0.22279300 1.0
Se Se20 1 0.75646750 0.31929850 0.22419900 1.0
Se Se21 1 0.25646750 0.18070150 0.22419900 1.0
Se Se22 1 0.24353250 0.31929850 0.77580100 1.0
Se Se23 1 0.78595300 0.50000000 0.77720700 1.0
|
[
[
0,
0,
0
],
[
3.3150698120466275,
1.3238405191980836e-16,
4.8020635890212695
],
[
6.630139624093256,
1.9161946287130212,
5.935147193042539
],
[
3.3150698120466284,
4.16183036831495,
4.8020635890212695
],
[
3.315069812046628,
2.051613025646803,
1.13308360402127
],
[
6.630139624093257,
4.026411971381168,
2.2661672080425395
],
[
1.7004153340421369,
2.1966164680009,
6.273994921114619
],
[
5.210978127974967,
6.0780249970279705,
3.415947031258868
],
[
8.244794102097746,
3.8814085290270715,
4.46321586094919
],
[
4.929724290051119,
2.1966164680008995,
3.3301322569279206
],
[
5.015485146088766,
3.8814085290270715,
7.40707852513589
],
[
8.049301120211545,
6.0780249970279705,
8.454347354826211
]
] |
[
[
6.630139624093255,
0,
2.2661672080425395
],
[
3.315069812046629,
6.0780249970279705,
1.1330836040212697
],
[
0,
0,
7.33795997
]
] |
[
11,
11,
11,
11,
40,
40,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.52832
| 1.4992
| 0
| 12
| 12
|
[
"Na",
"Zr",
"Se"
] |
mp-1101943
|
mp-1101943
|
TaFeSi
|
# generated using pymatgen
data_TaFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17542200
_cell_length_b 3.73829900
_cell_length_c 6.98315100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaFeSi
_chemical_formula_sum 'Ta4 Fe4 Si4'
_cell_volume 161.21004838
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.01584500 0.25000000 0.31281300 1
Ta Ta1 1 0.51584500 0.25000000 0.18718700 1
Ta Ta2 1 0.98415500 0.75000000 0.68718700 1
Ta Ta3 1 0.48415500 0.75000000 0.81281300 1
Fe Fe4 1 0.14879500 0.25000000 0.93542600 1
Fe Fe5 1 0.64879500 0.25000000 0.56457400 1
Fe Fe6 1 0.85120500 0.75000000 0.06457400 1
Fe Fe7 1 0.35120500 0.75000000 0.43542600 1
Si Si8 1 0.27788900 0.25000000 0.61519700 1
Si Si9 1 0.77788900 0.25000000 0.88480300 1
Si Si10 1 0.72211100 0.75000000 0.38480300 1
Si Si11 1 0.22211100 0.75000000 0.11519700 1
|
# generated using pymatgen
data_TaFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73829900
_cell_length_b 6.17542200
_cell_length_c 6.98315100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaFeSi
_chemical_formula_sum 'Ta4 Fe4 Si4'
_cell_volume 161.21004838
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.25000000 0.01584500 0.31281300 1.0
Ta Ta1 1 0.25000000 0.51584500 0.18718700 1.0
Ta Ta2 1 0.75000000 0.98415500 0.68718700 1.0
Ta Ta3 1 0.75000000 0.48415500 0.81281300 1.0
Fe Fe4 1 0.25000000 0.14879500 0.93542600 1.0
Fe Fe5 1 0.25000000 0.64879500 0.56457400 1.0
Fe Fe6 1 0.75000000 0.85120500 0.06457400 1.0
Fe Fe7 1 0.75000000 0.35120500 0.43542600 1.0
Si Si8 1 0.25000000 0.27788900 0.61519700 1.0
Si Si9 1 0.25000000 0.77788900 0.88480300 1.0
Si Si10 1 0.75000000 0.72211100 0.38480300 1.0
Si Si11 1 0.75000000 0.22211100 0.11519700 1.0
|
[
[
2.8037242499999997,
6.07757243841,
4.798730586237001
],
[
2.80372425,
2.98986143841,
5.675995913763001
],
[
0.9345747499999996,
0.09784956159000067,
2.184420413763
],
[
0.9345747499999993,
3.1855605615899996,
1.3071550862370003
],
[
2.8037242499999997,
5.2565500835100005,
0.4509299926740014
],
[
2.80372425,
2.16883908351,
3.0406455073260004
],
[
0.9345747499999995,
0.9188719164899994,
6.532221007326
],
[
0.9345747499999993,
4.00658291649,
3.9425054926740004
],
[
2.8037242499999997,
4.459340155842,
2.6871374542530013
],
[
2.80372425,
1.371629155841999,
0.8044380457470003
],
[
0.9345747499999995,
1.7160818441580004,
4.296013545747
],
[
0.9345747499999992,
4.803792844158001,
6.178712954253001
]
] |
[
[
3.738299,
0,
2.289047952302876e-16
],
[
-3.781355392842073e-16,
6.175422,
3.781355392842073e-16
],
[
0,
0,
6.983151
]
] |
[
73,
73,
73,
73,
26,
26,
26,
26,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.591376
| 0
| 0
| 62
| 62
|
[
"Fe",
"Si",
"Ta"
] |
mp-1218627
|
mp-1218627
|
Sr3LaCr2(MoO6)2
|
# generated using pymatgen
data_Sr3LaCr2(MoO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59973900
_cell_length_b 5.72728800
_cell_length_c 7.99066079
_cell_angle_alpha 89.77467856
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3LaCr2(MoO6)2
_chemical_formula_sum 'Sr3 La1 Cr2 Mo2 O12'
_cell_volume 256.26904136
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00037000 0.75515000 1
Sr Sr1 1 0.50000000 0.50376700 0.24629500 1
Sr Sr2 1 0.00000000 0.99169800 0.24448400 1
La La3 1 0.50000000 0.50375700 0.76472700 1
Cr Cr4 1 0.00000000 0.49861600 0.00018300 1
Cr Cr5 1 0.50000000 0.00130800 0.50012600 1
Mo Mo6 1 0.00000000 0.50043100 0.49916900 1
Mo Mo7 1 0.50000000 0.00134500 0.00255500 1
O O8 1 0.00000000 0.43898100 0.25118500 1
O O9 1 0.50000000 0.92762100 0.74681300 1
O O10 1 0.00000000 0.55737300 0.74919800 1
O O11 1 0.50000000 0.05992400 0.25388100 1
O O12 1 0.25111000 0.25640600 0.53813800 1
O O13 1 0.74689900 0.73912500 0.02321900 1
O O14 1 0.74889000 0.25640600 0.53813800 1
O O15 1 0.25310100 0.73912500 0.02321900 1
O O16 1 0.75378000 0.74908700 0.47139000 1
O O17 1 0.25606600 0.26278700 0.96037000 1
O O18 1 0.24622000 0.74908700 0.47139000 1
O O19 1 0.74393400 0.26278700 0.96037000 1
|
# generated using pymatgen
data_Sr3LaCr2(MoO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72728800
_cell_length_b 5.59973900
_cell_length_c 7.99066079
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.22532144
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3LaCr2(MoO6)2
_chemical_formula_sum 'Sr3 La1 Cr2 Mo2 O12'
_cell_volume 256.26904139
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99963000 0.00000000 0.75515000 1.0
Sr Sr1 1 0.49623300 0.50000000 0.24629500 1.0
Sr Sr2 1 0.00830200 0.00000000 0.24448400 1.0
La La3 1 0.49624300 0.50000000 0.76472700 1.0
Cr Cr4 1 0.50138400 0.00000000 0.00018300 1.0
Cr Cr5 1 0.99869200 0.50000000 0.50012600 1.0
Mo Mo6 1 0.49956900 0.00000000 0.49916900 1.0
Mo Mo7 1 0.99865500 0.50000000 0.00255500 1.0
O O8 1 0.56101900 0.00000000 0.25118500 1.0
O O9 1 0.07237900 0.50000000 0.74681300 1.0
O O10 1 0.44262700 0.00000000 0.74919800 1.0
O O11 1 0.94007600 0.50000000 0.25388100 1.0
O O12 1 0.74359400 0.74889000 0.53813800 1.0
O O13 1 0.26087500 0.25310100 0.02321900 1.0
O O14 1 0.74359400 0.25111000 0.53813800 1.0
O O15 1 0.26087500 0.74689900 0.02321900 1.0
O O16 1 0.25091300 0.24622000 0.47139000 1.0
O O17 1 0.73721300 0.74393400 0.96037000 1.0
O O18 1 0.25091300 0.75378000 0.47139000 1.0
O O19 1 0.73721300 0.25606600 0.96037000 1.0
|
[
[
-1.2975623759508593e-19,
0.0021190801737354355,
6.034155829108277
],
[
2.7998695,
2.8851963834653493,
1.9794061839574846
],
[
-3.477810846231663e-16,
5.679696135494821,
1.9759248064487394
],
[
2.7998695,
2.8851391110282214,
6.12202021340796
],
[
-1.7486090855327395e-16,
2.8556953511007244,
0.012692659221449304
],
[
2.7998695,
0.0074912347763404045,
3.9963666784488083
],
[
-1.7549741550255795e-16,
2.8660902984394534,
3.999961403571461
],
[
2.7998695,
0.007703142793713949,
0.020446431861696483
],
[
-1.5394735928575247e-16,
2.5141511722879875,
2.017021334928573
],
[
2.7998694999999993,
5.312711540109834,
5.988422239000698
],
[
-1.9546654977590765e-16,
3.1922110099336245,
5.999140839483093
],
[
2.7998695,
0.3431993522457358,
2.0300266251007053
],
[
1.40615046029,
1.468499651423806,
4.305853269182711
],
[
4.1824394593609995,
4.233149009222173,
0.20218252474318105
],
[
4.1935885397099995,
1.468499651423806,
4.305853269182711
],
[
1.4172995406389999,
4.233149009222173,
0.20218252474318085
],
[
4.22097126342,
4.290203811089071,
3.783589336586018
],
[
1.433902766774,
1.5050451935551727,
7.679909675642536
],
[
1.3787677365799997,
4.290203811089071,
3.7835893365860174
],
[
4.165836233226,
1.5050451935551727,
7.679909675642536
]
] |
[
[
5.599739,
0,
3.4288512212053e-16
],
[
-3.5069253404077277e-16,
5.727243712798475,
0.02252308048052871
],
[
0,
0,
7.99066079
]
] |
[
38,
38,
38,
57,
24,
24,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.775109
| 0
| 0.020834
| 6
| 6
|
[
"Cr",
"La",
"Mo",
"O",
"Sr"
] |
mp-755342
|
mp-755342
|
LuGaO3
|
# generated using pymatgen
data_LuGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45791145
_cell_length_b 3.45791145
_cell_length_c 11.70532300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998946
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuGaO3
_chemical_formula_sum 'Lu2 Ga2 O6'
_cell_volume 121.21093888
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.00000000 0.00000000 0.50000000 1
Ga Ga2 1 0.33333300 0.66666700 0.25000000 1
Ga Ga3 1 0.66666700 0.33333300 0.75000000 1
O O4 1 0.33333300 0.66666700 0.08559700 1
O O5 1 0.00000000 0.00000000 0.25000000 1
O O6 1 0.33333300 0.66666700 0.41440300 1
O O7 1 0.00000000 0.00000000 0.75000000 1
O O8 1 0.66666700 0.33333300 0.91440300 1
O O9 1 0.66666700 0.33333300 0.58559700 1
|
# generated using pymatgen
data_LuGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45791145
_cell_length_b 3.45791145
_cell_length_c 11.70532300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuGaO3
_chemical_formula_sum 'Lu2 Ga2 O6'
_cell_volume 121.21092607
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga2 1 0.33333333 0.66666667 0.25000000 1.0
Ga Ga3 1 0.66666667 0.33333333 0.75000000 1.0
O O4 1 0.33333333 0.66666667 0.08559700 1.0
O O5 1 0.00000000 0.00000000 0.25000000 1.0
O O6 1 0.33333333 0.66666667 0.41440300 1.0
O O7 1 0.00000000 0.00000000 0.75000000 1.0
O O8 1 0.66666667 0.33333333 0.91440300 1.0
O O9 1 0.66666667 0.33333333 0.58559700 1.0
|
[
[
0,
0,
0
],
[
0,
0,
5.8526615
],
[
1.7289560004434636,
0.9982130002365698,
8.77899225
],
[
9.407615424128763e-17,
1.9964260004731398,
2.9263307500000018
],
[
1.7289560004434636,
0.9982130002365698,
10.703382467169
],
[
0,
0,
8.77899225
],
[
1.7289560004434636,
0.9982130002365698,
6.854602032831
],
[
0,
0,
2.92633075
],
[
9.407615424128763e-17,
1.9964260004731398,
1.001940532831001
],
[
9.407615424128763e-17,
1.9964260004731398,
4.850720967169
]
] |
[
[
3.4579120008869264,
0,
9.795467472834318e-16
],
[
-1.7289560004434632,
2.9946390007097095,
2.1173600944887416e-16
],
[
0,
0,
11.705323
]
] |
[
71,
71,
31,
31,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.198873
| 2.5876
| 0.021206
| 194
| 194
|
[
"Lu",
"Ga",
"O"
] |
mp-1105484
|
mp-1105484
|
Sm3FeO6
|
# generated using pymatgen
data_Sm3FeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34006073
_cell_length_b 7.34006073
_cell_length_c 5.59509900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.94230236
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3FeO6
_chemical_formula_sum 'Sm6 Fe2 O12'
_cell_volume 293.78644279
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58741800 0.79936800 0.04196000 1
Sm Sm1 1 0.20063200 0.41258200 0.04196000 1
Sm Sm2 1 0.41258200 0.20063200 0.54196000 1
Sm Sm3 1 0.79936800 0.58741800 0.54196000 1
Sm Sm4 1 0.10287000 0.89713000 0.99813900 1
Sm Sm5 1 0.89713000 0.10287000 0.49813900 1
Fe Fe6 1 0.30720600 0.69279400 0.57352000 1
Fe Fe7 1 0.69279400 0.30720600 0.07352000 1
O O8 1 0.17374700 0.14586600 0.27147100 1
O O9 1 0.85413400 0.82625300 0.27147100 1
O O10 1 0.82625300 0.85413400 0.77147100 1
O O11 1 0.14586600 0.17374700 0.77147100 1
O O12 1 0.60664600 0.08075300 0.24950600 1
O O13 1 0.91924700 0.39335400 0.24950600 1
O O14 1 0.39335400 0.91924700 0.74950600 1
O O15 1 0.08075300 0.60664600 0.74950600 1
O O16 1 0.54114200 0.45885800 0.21930300 1
O O17 1 0.45885800 0.54114200 0.71930300 1
O O18 1 0.28508200 0.71491800 0.23581500 1
O O19 1 0.71491800 0.28508200 0.73581500 1
|
# generated using pymatgen
data_Sm3FeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14437400
_cell_length_b 11.48418000
_cell_length_c 5.59509900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3FeO6
_chemical_formula_sum 'Sm12 Fe4 O24'
_cell_volume 587.57288546
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.69339300 0.89402500 0.95804000 1.0
Sm Sm1 1 0.30660700 0.89402500 0.95804000 1.0
Sm Sm2 1 0.30660700 0.10597500 0.45804000 1.0
Sm Sm3 1 0.69339300 0.10597500 0.45804000 1.0
Sm Sm4 1 0.50000000 0.60287000 0.00186100 1.0
Sm Sm5 1 0.50000000 0.39713000 0.50186100 1.0
Sm Sm6 1 0.19339300 0.39402500 0.95804000 1.0
Sm Sm7 1 0.80660700 0.39402500 0.95804000 1.0
Sm Sm8 1 0.80660700 0.60597500 0.45804000 1.0
Sm Sm9 1 0.19339300 0.60597500 0.45804000 1.0
Sm Sm10 1 0.00000000 0.10287000 0.00186100 1.0
Sm Sm11 1 0.00000000 0.89713000 0.50186100 1.0
Fe Fe12 1 0.50000000 0.80720600 0.42648000 1.0
Fe Fe13 1 0.50000000 0.19279400 0.92648000 1.0
Fe Fe14 1 0.00000000 0.30720600 0.42648000 1.0
Fe Fe15 1 0.00000000 0.69279400 0.92648000 1.0
O O16 1 0.15980650 0.01394050 0.72852900 1.0
O O17 1 0.84019350 0.01394050 0.72852900 1.0
O O18 1 0.84019350 0.98605950 0.22852900 1.0
O O19 1 0.15980650 0.98605950 0.22852900 1.0
O O20 1 0.34369950 0.26294650 0.75049400 1.0
O O21 1 0.65630050 0.26294650 0.75049400 1.0
O O22 1 0.65630050 0.73705350 0.25049400 1.0
O O23 1 0.34369950 0.73705350 0.25049400 1.0
O O24 1 0.50000000 0.04114200 0.78069700 1.0
O O25 1 0.50000000 0.95885800 0.28069700 1.0
O O26 1 0.50000000 0.78508200 0.76418500 1.0
O O27 1 0.50000000 0.21491800 0.26418500 1.0
O O28 1 0.65980650 0.51394050 0.72852900 1.0
O O29 1 0.34019350 0.51394050 0.72852900 1.0
O O30 1 0.34019350 0.48605950 0.22852900 1.0
O O31 1 0.65980650 0.48605950 0.22852900 1.0
O O32 1 0.84369950 0.76294650 0.75049400 1.0
O O33 1 0.15630050 0.76294650 0.75049400 1.0
O O34 1 0.15630050 0.23705350 0.25049400 1.0
O O35 1 0.84369950 0.23705350 0.25049400 1.0
O O36 1 0.00000000 0.54114200 0.78069700 1.0
O O37 1 0.00000000 0.45885800 0.28069700 1.0
O O38 1 0.00000000 0.28508200 0.76418500 1.0
O O39 1 0.00000000 0.71491800 0.26418500 1.0
|
[
[
5.36032864596,
5.718354574382957,
2.9975615979679318
],
[
5.36032864596,
2.9514443497964256,
0.7943862804019669
],
[
2.562779145960001,
1.4352399832963059,
2.6985476654644693
],
[
2.5627791459599996,
4.202150207882837,
4.901722983030433
],
[
0.010412479238999616,
6.417704285530797,
-0.7197661319066914
],
[
2.8079619792390007,
0.7358902721484658,
6.415875395339091
],
[
2.38619782152,
4.955967387992847,
1.1159909842911462
],
[
5.18374732152,
2.1976271696864154,
4.580118279141256
],
[
4.076191879371,
1.0434662237504433,
1.035516907032961
],
[
4.076191879371,
5.910678964066164,
4.911075600451942
],
[
1.2786423793709996,
6.110128333928819,
4.66059235639944
],
[
1.2786423793710007,
1.242915593613099,
0.7850336629804594
],
[
4.1990882289060005,
0.5776742213162736,
4.320064468831848
],
[
4.1990882289060005,
2.8138950336413684,
6.10067392069008
],
[
1.4015387289059995,
6.57592033636299,
1.3760447946005534
],
[
1.4015387289060004,
4.339699524037894,
-0.4045646572576784
],
[
4.368077004003,
3.282484091547591,
3.2176748615073842
],
[
1.5705275040030002,
3.8711104661316718,
2.478434401925016
],
[
4.275690729315,
5.114233513986942,
0.9172286984542846
],
[
1.4781412293150005,
2.0393610436923195,
4.778880564978116
]
] |
[
[
5.595099,
0,
3.4260100406312784e-16
],
[
-4.3803133387299174e-16,
7.153594557679263,
-1.6439514665676005
],
[
0,
0,
7.34006073
]
] |
[
62,
62,
62,
62,
62,
62,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.33502
| 1.5
| 0
| 36
| 36
|
[
"Fe",
"O",
"Sm"
] |
mp-1217997
|
mp-1217997
|
Ta3AlB8
|
# generated using pymatgen
data_Ta3AlB8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06114669
_cell_length_b 3.06114669
_cell_length_c 13.54427300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001496
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3AlB8
_chemical_formula_sum 'Ta3 Al1 B8'
_cell_volume 109.91438865
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.74579700 1
Ta Ta1 1 0.00000000 0.00000000 0.50000000 1
Ta Ta2 1 0.00000000 0.00000000 0.25420300 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
B B4 1 0.66666700 0.33333300 0.87913900 1
B B5 1 0.66666700 0.33333300 0.62447100 1
B B6 1 0.66666700 0.33333300 0.37552900 1
B B7 1 0.66666700 0.33333300 0.12086100 1
B B8 1 0.33333300 0.66666700 0.87913900 1
B B9 1 0.33333300 0.66666700 0.62447100 1
B B10 1 0.33333300 0.66666700 0.37552900 1
B B11 1 0.33333300 0.66666700 0.12086100 1
|
# generated using pymatgen
data_Ta3AlB8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06114669
_cell_length_b 3.06114669
_cell_length_c 13.54427300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3AlB8
_chemical_formula_sum 'Ta3 Al1 B8'
_cell_volume 109.91440506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.74579700 1.0
Ta Ta1 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta2 1 0.00000000 0.00000000 0.25420300 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
B B4 1 0.66666667 0.33333333 0.87913900 1.0
B B5 1 0.66666667 0.33333333 0.62447100 1.0
B B6 1 0.66666667 0.33333333 0.37552900 1.0
B B7 1 0.66666667 0.33333333 0.12086100 1.0
B B8 1 0.33333333 0.66666667 0.87913900 1.0
B B9 1 0.33333333 0.66666667 0.62447100 1.0
B B10 1 0.33333333 0.66666667 0.37552900 1.0
B B11 1 0.33333333 0.66666667 0.12086100 1.0
|
[
[
0,
0,
3.4429948294189994
],
[
0,
0,
6.7721365
],
[
0,
0,
10.101278170581
],
[
0,
0,
0
],
[
-2.6131489556704057e-16,
1.7673539987119578,
1.6369743790530005
],
[
-2.6131489556704057e-16,
1.7673539987119578,
5.086267295417002
],
[
-2.6131489556704057e-16,
1.7673539987119578,
8.458005704583
],
[
-2.6131489556704057e-16,
1.7673539987119578,
11.907298620947001
],
[
1.5305729989062513,
0.8836769993559788,
1.6369743790530007
],
[
1.5305729989062513,
0.8836769993559788,
5.086267295417002
],
[
1.5305729989062513,
0.8836769993559788,
8.458005704583002
],
[
1.5305729989062513,
0.8836769993559788,
11.907298620947001
]
] |
[
[
3.061145997812503,
0,
8.671520860993087e-16
],
[
-1.530572998906252,
2.6510309980679363,
1.8744117478145078e-16
],
[
0,
0,
13.544273
]
] |
[
73,
73,
73,
13,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.495026
| 0
| 0.005168
| 191
| 191
|
[
"Al",
"B",
"Ta"
] |
mp-10918
|
mp-10918
|
Rb2PdC2
|
# generated using pymatgen
data_Rb2PdC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46316503
_cell_length_b 5.46316503
_cell_length_c 5.30984100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001249
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PdC2
_chemical_formula_sum 'Rb2 Pd1 C2'
_cell_volume 137.24632787
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.27782800 1
Rb Rb1 1 0.66666700 0.33333300 0.72217200 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
C C3 1 0.00000000 0.00000000 0.61977700 1
C C4 1 0.00000000 0.00000000 0.38022300 1
|
# generated using pymatgen
data_Rb2PdC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46316503
_cell_length_b 5.46316503
_cell_length_c 5.30984100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PdC2
_chemical_formula_sum 'Rb2 Pd1 C2'
_cell_volume 137.24634507
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.27782800 1.0
Rb Rb1 1 0.66666667 0.33333333 0.72217200 1.0
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1.0
C C3 1 0.00000000 0.00000000 0.61977700 1.0
C C4 1 0.00000000 0.00000000 0.38022300 1.0
|
[
[
3.8346184946520014,
3.1541594037230376,
6.875803735731718e-7
],
[
1.475222505348001,
1.5770797018615188,
2.7315828587901874
],
[
0,
0,
0
],
[
2.0189236745429997,
0,
1.2362342078759486e-16
],
[
3.290917325457,
0,
2.0151056844397415e-16
]
] |
[
[
5.309841,
0,
3.25133989231569e-16
],
[
1.8113873946780167e-15,
4.731239105584556,
-2.7315814836294394
],
[
0,
0,
5.46316503
]
] |
[
37,
37,
46,
6,
6
] |
[
1,
1,
1
] | 0.036901
| 1.977
| 0.055982
| 164
| 164
|
[
"Rb",
"Pd",
"C"
] |
mp-22397
|
mp-22397
|
Nd(GeRu)2
|
# generated using pymatgen
data_Nd(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89710668
_cell_length_b 5.89710668
_cell_length_c 5.89710668
_cell_angle_alpha 137.23581872
_cell_angle_beta 137.23581872
_cell_angle_gamma 62.07541705
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(GeRu)2
_chemical_formula_sum 'Nd1 Ge2 Ru2'
_cell_volume 93.42648834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.63265600 0.63265600 0.00000000 1
Ge Ge2 1 0.36734400 0.36734400 0.00000000 1
Ru Ru3 1 0.25000000 0.75000000 0.50000000 1
Ru Ru4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Nd(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30000200
_cell_length_b 4.30000200
_cell_length_c 10.10561400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(GeRu)2
_chemical_formula_sum 'Nd2 Ge4 Ru4'
_cell_volume 186.85297680
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.50000000 0.50000000 0.86734400 1.0
Ge Ge3 1 0.00000000 0.00000000 0.63265600 1.0
Ge Ge4 1 0.00000000 0.00000000 0.36734400 1.0
Ge Ge5 1 0.50000000 0.50000000 0.13265600 1.0
Ru Ru6 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru7 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru8 1 0.50000000 0.00000000 0.25000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.1448397387810516,
2.50323211383485,
-0.4190810146152771
],
[
1.2453750679718307,
1.453471234959519,
3.180748874625524
],
[
0.5406450550019717,
2.967527511595777,
1.3808339300983525
],
[
2.8495697517509107,
0.9891758371985924,
1.380833929911894
]
] |
[
[
4.00403210012538,
0,
-1.5677194101813352
],
[
-0.6138172933724974,
3.9567033487943695,
-1.5677194098084177
],
[
0,
0,
5.897106679999999
]
] |
[
60,
32,
32,
44,
44
] |
[
1,
1,
1
] | -0.660809
| 0
| 0
| 139
| 139
|
[
"Ge",
"Nd",
"Ru"
] |
mp-1222322
|
mp-1222322
|
Lu3Th
|
# generated using pymatgen
data_Lu3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53817574
_cell_length_b 3.53817574
_cell_length_c 11.27121000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999516
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Th
_chemical_formula_sum 'Lu3 Th1'
_cell_volume 122.19684565
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.33333300 0.66666700 0.00000000 1
Lu Lu1 1 0.66666700 0.33333300 0.75381700 1
Lu Lu2 1 0.66666700 0.33333300 0.24618300 1
Th Th3 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_Lu3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53817574
_cell_length_b 3.53817574
_cell_length_c 11.27121000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Th
_chemical_formula_sum 'Lu3 Th1'
_cell_volume 122.19683962
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.33333333 0.66666667 0.00000000 1.0
Lu Lu1 1 0.66666667 0.33333333 0.75381700 1.0
Lu Lu2 1 0.66666667 0.33333333 0.24618300 1.0
Th Th3 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
1.769087999420407,
1.0213833330576314,
7.404060515187676e-16
],
[
-1.309388153029727e-16,
2.0427666661152633,
2.774780291430001
],
[
-1.309388153029727e-16,
2.0427666661152633,
8.49642970857
],
[
1.769087999420407,
1.0213833330576314,
5.635605000000001
]
] |
[
[
3.5381759988408135,
0,
1.002283687407856e-15
],
[
-1.7690879994204063,
3.0641499991728947,
2.1665077974059087e-16
],
[
0,
0,
11.27121
]
] |
[
71,
71,
71,
90
] |
[
1,
1,
1
] | 0.031885
| 0
| 0.031885
| 187
| 187
|
[
"Lu",
"Th"
] |
mp-1207410
|
mp-1207410
|
Zr3Tl2(CuS4)2
|
# generated using pymatgen
data_Zr3Tl2(CuS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50520617
_cell_length_b 7.50520617
_cell_length_c 14.01233042
_cell_angle_alpha 66.13442496
_cell_angle_beta 66.13442496
_cell_angle_gamma 28.68202762
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Tl2(CuS4)2
_chemical_formula_sum 'Zr3 Tl2 Cu2 S8'
_cell_volume 344.20444443
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Zr Zr1 1 0.84525500 0.84525500 0.38143000 1
Zr Zr2 1 0.15474500 0.15474500 0.61857000 1
Tl Tl3 1 0.82671300 0.82671300 0.80160600 1
Tl Tl4 1 0.17328700 0.17328700 0.19839400 1
Cu Cu5 1 0.45912400 0.45912400 0.19610000 1
Cu Cu6 1 0.54087600 0.54087600 0.80390000 1
S S7 1 0.86114400 0.86114400 0.19104800 1
S S8 1 0.13885600 0.13885600 0.80895200 1
S S9 1 0.79155600 0.79155600 0.58149600 1
S S10 1 0.20844400 0.20844400 0.41850400 1
S S11 1 0.47728100 0.47728100 0.35100200 1
S S12 1 0.52271900 0.52271900 0.64899800 1
S S13 1 0.60261700 0.60261700 0.04205200 1
S S14 1 0.39738300 0.39738300 0.95794800 1
|
# generated using pymatgen
data_Zr3Tl2(CuS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.54266800
_cell_length_b 3.71796800
_cell_length_c 14.01233042
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.68349460
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Tl2(CuS4)2
_chemical_formula_sum 'Zr6 Tl4 Cu4 S16'
_cell_volume 688.40888892
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Zr Zr1 1 0.84525500 0.00000000 0.61857000 1.0
Zr Zr2 1 0.15474500 0.00000000 0.38143000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr4 1 0.34525500 0.50000000 0.61857000 1.0
Zr Zr5 1 0.65474500 0.50000000 0.38143000 1.0
Tl Tl6 1 0.82671300 0.00000000 0.19839400 1.0
Tl Tl7 1 0.17328700 0.00000000 0.80160600 1.0
Tl Tl8 1 0.32671300 0.50000000 0.19839400 1.0
Tl Tl9 1 0.67328700 0.50000000 0.80160600 1.0
Cu Cu10 1 0.95912400 0.50000000 0.80390000 1.0
Cu Cu11 1 0.04087600 0.50000000 0.19610000 1.0
Cu Cu12 1 0.45912400 0.00000000 0.80390000 1.0
Cu Cu13 1 0.54087600 0.00000000 0.19610000 1.0
S S14 1 0.36114400 0.50000000 0.80895200 1.0
S S15 1 0.63885600 0.50000000 0.19104800 1.0
S S16 1 0.79155600 0.00000000 0.41850400 1.0
S S17 1 0.20844400 0.00000000 0.58149600 1.0
S S18 1 0.97728100 0.50000000 0.64899800 1.0
S S19 1 0.02271900 0.50000000 0.35100200 1.0
S S20 1 0.10261700 0.50000000 0.95794800 1.0
S S21 1 0.89738300 0.50000000 0.04205200 1.0
S S22 1 0.86114400 0.00000000 0.80895200 1.0
S S23 1 0.13885600 0.00000000 0.19104800 1.0
S S24 1 0.29155600 0.50000000 0.41850400 1.0
S S25 1 0.70844400 0.50000000 0.58149600 1.0
S S26 1 0.47728100 0.00000000 0.64899800 1.0
S S27 1 0.52271900 0.00000000 0.35100200 1.0
S S28 1 0.60261700 0.00000000 0.95794800 1.0
S S29 1 0.39738300 0.00000000 0.04205200 1.0
|
[
[
0,
0,
0
],
[
4.710030236027306,
6.706668167855415,
6.376788898533828
],
[
0.6933979390293806,
0.5198777104880273,
8.166638793838699
],
[
3.981356842226806,
3.938236254229066,
11.398333476059616
],
[
1.4220713328298797,
3.288309624114374,
3.1450942163129114
],
[
3.2161764588672255,
6.400204810246627,
3.7263727467071677
],
[
2.1872517161894605,
0.8263410680968154,
10.817054945665358
],
[
3.3179287210449773,
0.6262813720007552,
3.0251621292524655
],
[
2.085499454011709,
6.600264506342687,
11.518265563120062
],
[
4.3526891156754015,
6.036998614401084,
8.839352209472247
],
[
1.0507390593812844,
1.1895472639423574,
5.704075482900281
],
[
2.953328125027392,
5.018373613573306,
5.537753039626819
],
[
2.450100050029294,
2.208172264770136,
9.005674652745707
],
[
3.514964422256139,
5.439522254271406,
1.6673198292400715
],
[
1.8884637528005472,
1.787023624072036,
12.876107863132457
]
] |
[
[
3.679431388392037,
0,
0.5339201346603893
],
[
1.7239967866646497,
7.226545878343444,
1.0644197489587466
],
[
0,
0,
12.945087808753392
]
] |
[
40,
40,
40,
81,
81,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.367522
| 0.7078
| 0
| 12
| 12
|
[
"Cu",
"S",
"Tl",
"Zr"
] |
mp-1207013
|
mp-1207013
|
Si2Rh3
|
# generated using pymatgen
data_Si2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99884444
_cell_length_b 3.99884444
_cell_length_c 5.12577100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000731
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si2Rh3
_chemical_formula_sum 'Si2 Rh3'
_cell_volume 70.98373048
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.19984200 1
Si Si1 1 0.66666700 0.33333300 0.80015800 1
Rh Rh2 1 0.33333300 0.66666700 0.67321700 1
Rh Rh3 1 0.66666700 0.33333300 0.32678300 1
Rh Rh4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Si2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99884444
_cell_length_b 3.99884444
_cell_length_c 5.12577100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si2Rh3
_chemical_formula_sum 'Si2 Rh3'
_cell_volume 70.98373564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.19984200 1.0
Si Si1 1 0.66666667 0.33333333 0.80015800 1.0
Rh Rh2 1 0.33333333 0.66666667 0.67321700 1.0
Rh Rh3 1 0.66666667 0.33333333 0.32678300 1.0
Rh Rh4 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.9994219990826128,
1.1543669994562868,
4.101426671818001
],
[
-6.660910341133114e-16,
2.3087339989125737,
1.0243443281820004
],
[
1.9994219990826128,
1.1543669994562868,
1.6750148246930012
],
[
-6.660910341133114e-16,
2.3087339989125737,
3.4507561753070006
],
[
0,
0,
0
]
] |
[
[
3.9988439981652255,
0,
1.1327803108615625e-15
],
[
-1.999421999082613,
3.4631009983688603,
2.4485860218670947e-16
],
[
0,
0,
5.125771
]
] |
[
14,
14,
45,
45,
45
] |
[
1,
1,
1
] | -0.809867
| 0
| 0
| 164
| 164
|
[
"Rh",
"Si"
] |
mp-1147589
|
mp-1147589
|
Ba2CuSeO2
|
# generated using pymatgen
data_Ba2CuSeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05272900
_cell_length_b 4.05272900
_cell_length_c 7.56178200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CuSeO2
_chemical_formula_sum 'Ba2 Cu1 Se1 O2'
_cell_volume 124.19933801
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74875400 1
Ba Ba1 1 0.50000000 0.50000000 0.25124600 1
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1
Se Se3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
O O5 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ba2CuSeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05272900
_cell_length_b 4.05272900
_cell_length_c 7.56178200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CuSeO2
_chemical_formula_sum 'Ba2 Cu1 Se1 O2'
_cell_volume 124.19933801
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74875400 1.0
Ba Ba1 1 0.50000000 0.50000000 0.25124600 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Se Se3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
O O5 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
2.0263645,
2.0263645,
5.6619145196280005
],
[
2.0263645,
2.0263645,
1.8998674803720004
],
[
0,
0,
3.780891
],
[
0,
0,
0
],
[
-1.2407903994154135e-16,
2.0263645,
3.780891
],
[
2.0263645,
0,
3.780891
]
] |
[
[
4.052729,
0,
2.481580798830827e-16
],
[
-2.481580798830827e-16,
4.052729,
2.481580798830827e-16
],
[
0,
0,
7.561782
]
] |
[
56,
56,
29,
34,
8,
8
] |
[
1,
1,
1
] | -2.055168
| 0
| 0.047162
| 123
| 123
|
[
"Ba",
"Cu",
"O",
"Se"
] |
mp-864635
|
mp-864635
|
Ag2Cl3
|
# generated using pymatgen
data_Ag2Cl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22932553
_cell_length_b 7.22932553
_cell_length_c 7.22932503
_cell_angle_alpha 55.23818397
_cell_angle_beta 55.23818397
_cell_angle_gamma 55.23817539
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2Cl3
_chemical_formula_sum 'Ag4 Cl6'
_cell_volume 237.59344666
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84300000 0.84300000 0.84300000 1
Ag Ag1 1 0.65700000 0.65700000 0.65700000 1
Ag Ag2 1 0.34300000 0.34300000 0.34300000 1
Ag Ag3 1 0.15700000 0.15700000 0.15700000 1
Cl Cl4 1 0.25000000 0.56763500 0.93236500 1
Cl Cl5 1 0.56763500 0.93236500 0.25000000 1
Cl Cl6 1 0.93236500 0.25000000 0.56763500 1
Cl Cl7 1 0.06763500 0.75000000 0.43236500 1
Cl Cl8 1 0.43236500 0.06763500 0.75000000 1
Cl Cl9 1 0.75000000 0.43236500 0.06763500 1
|
# generated using pymatgen
data_Ag2Cl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70290437
_cell_length_b 6.70290437
_cell_length_c 18.31888428
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2Cl3
_chemical_formula_sum 'Ag12 Cl18'
_cell_volume 712.78031501
_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
Ag Ag0 1 0.00000000 0.00000000 0.34300000 1.0
Ag Ag1 1 0.66666667 0.33333333 0.49033333 1.0
Ag Ag2 1 0.66666667 0.33333333 0.17633333 1.0
Ag Ag3 1 0.33333333 0.66666667 0.32366667 1.0
Ag Ag4 1 0.66666667 0.33333333 0.67633333 1.0
Ag Ag5 1 0.33333333 0.66666667 0.82366667 1.0
Ag Ag6 1 0.33333333 0.66666667 0.50966667 1.0
Ag Ag7 1 0.00000000 0.00000000 0.65700000 1.0
Ag Ag8 1 0.33333333 0.66666667 0.00966667 1.0
Ag Ag9 1 0.00000000 0.00000000 0.15700000 1.0
Ag Ag10 1 0.00000000 0.00000000 0.84300000 1.0
Ag Ag11 1 0.66666667 0.33333333 0.99033333 1.0
Cl Cl12 1 0.33333333 0.98430167 0.41666667 1.0
Cl Cl13 1 0.65096833 0.66666667 0.41666667 1.0
Cl Cl14 1 0.01569833 0.34903167 0.41666667 1.0
Cl Cl15 1 0.31763500 0.31763500 0.25000000 1.0
Cl Cl16 1 0.68236500 0.00000000 0.25000000 1.0
Cl Cl17 1 0.00000000 0.68236500 0.25000000 1.0
Cl Cl18 1 0.00000000 0.31763500 0.75000000 1.0
Cl Cl19 1 0.31763500 0.00000000 0.75000000 1.0
Cl Cl20 1 0.68236500 0.68236500 0.75000000 1.0
Cl Cl21 1 0.98430167 0.65096833 0.58333333 1.0
Cl Cl22 1 0.34903167 0.33333333 0.58333333 1.0
Cl Cl23 1 0.66666667 0.01569833 0.58333333 1.0
Cl Cl24 1 0.66666667 0.65096833 0.08333333 1.0
Cl Cl25 1 0.98430167 0.33333333 0.08333333 1.0
Cl Cl26 1 0.34903167 0.01569833 0.08333333 1.0
Cl Cl27 1 0.65096833 0.98430167 0.91666667 1.0
Cl Cl28 1 0.01569833 0.66666667 0.91666667 1.0
Cl Cl29 1 0.33333333 0.34903167 0.91666667 1.0
|
[
[
6.824708551816658,
4.664911468230336,
8.644101945745232
],
[
5.318900970988784,
3.6356427457026474,
4.292784513409983
],
[
2.7768387108815116,
1.8980600635860092,
9.151356479360159
],
[
1.2710311300536365,
0.8687913410583189,
4.800039047024912
],
[
3.910401982588606,
1.383425702322164,
4.348056782359784
],
[
6.761594324192054,
3.141123394150566,
6.468443229577609
],
[
3.495548136492357,
5.159430819782417,
5.48142169541036
],
[
4.600191545377938,
0.37427198950623874,
7.962719297359784
],
[
1.3341453576782412,
2.3925794151380897,
6.975697763192534
],
[
4.18533769928169,
4.1502771069664925,
9.09608421041036
]
] |
[
[
5.939103254115673,
0,
3.107407981385072
],
[
2.156636427754623,
5.5337028092886555,
3.1074079813850726
],
[
0,
0,
7.22932503
]
] |
[
47,
47,
47,
47,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.747396
| 0
| 0
| 167
| 167
|
[
"Ag",
"Cl"
] |
mp-1112656
|
mp-1112656
|
Cs2NaCeI6
|
# generated using pymatgen
data_Cs2NaCeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89457882
_cell_length_b 8.89457882
_cell_length_c 8.89457882
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaCeI6
_chemical_formula_sum 'Cs2 Na1 Ce1 I6'
_cell_volume 497.57799561
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Ce Ce3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.75144900 0.24855100 0.24855100 1
I I5 1 0.24855100 0.24855100 0.75144900 1
I I6 1 0.24855100 0.75144900 0.75144900 1
I I7 1 0.24855100 0.75144900 0.24855100 1
I I8 1 0.75144900 0.24855100 0.75144900 1
I I9 1 0.75144900 0.75144900 0.24855100 1
|
# generated using pymatgen
data_Cs2NaCeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.57883400
_cell_length_b 12.57883400
_cell_length_c 12.57883400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaCeI6
_chemical_formula_sum 'Cs8 Na4 Ce4 I24'
_cell_volume 1990.31198187
_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
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
Ce Ce12 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce13 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce14 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.24855100 0.00000000 1.0
I I17 1 0.74855100 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75144900 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74855100 1.0
I I20 1 0.00000000 0.50000000 0.25144900 1.0
I I21 1 0.75144900 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74855100 0.50000000 1.0
I I23 1 0.74855100 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25144900 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24855100 1.0
I I26 1 0.00000000 0.00000000 0.75144900 1.0
I I27 1 0.75144900 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24855100 0.50000000 1.0
I I29 1 0.24855100 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75144900 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24855100 1.0
I I32 1 0.50000000 0.50000000 0.75144900 1.0
I I33 1 0.25144900 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74855100 0.00000000 1.0
I I35 1 0.24855100 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25144900 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74855100 1.0
I I38 1 0.50000000 0.00000000 0.25144900 1.0
I I39 1 0.25144900 0.50000000 0.00000000 1.0
|
[
[
2.5676437380276713,
1.8155982988305421,
4.44728941
],
[
7.702931214083015,
5.446794896491627,
13.34186823
],
[
5.1352874760553435,
3.631196597661086,
8.894578819999998
],
[
0,
0,
0
],
[
3.844024575488702,
5.457318104231648,
6.658045870289818
],
[
2.552761674922063,
1.805075091090521,
8.89457882
],
[
6.426550376621984,
1.80507509109052,
11.131111769710179
],
[
3.844024575488702,
5.457318104231648,
11.131111769710179
],
[
6.426550376621984,
1.80507509109052,
6.658045870289818
],
[
7.717813277188623,
5.457318104231648,
8.894578819999998
]
] |
[
[
7.702931214083016,
0,
4.447289409999999
],
[
2.5676437380276704,
7.2623931953221685,
4.447289409999999
],
[
0,
0,
8.89457882
]
] |
[
55,
55,
11,
58,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.675995
| 0.3068
| 0
| 225
| 225
|
[
"Ce",
"Cs",
"I",
"Na"
] |
mp-1215962
|
mp-1215962
|
YbIn7Cu5
|
# generated using pymatgen
data_YbIn7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26278321
_cell_length_b 7.26278321
_cell_length_c 7.26278321
_cell_angle_alpha 134.54386183
_cell_angle_beta 99.12399013
_cell_angle_gamma 98.04630899
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn7Cu5
_chemical_formula_sum 'Yb1 In7 Cu5'
_cell_volume 251.82197825
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00277900 0.00277900 0.00000000 1
In In1 1 0.65894800 0.65894800 0.00000000 1
In In2 1 0.33196300 0.33196300 0.00000000 1
In In3 1 0.32804000 0.98749800 0.34054200 1
In In4 1 0.64695500 0.98749800 0.65945800 1
In In5 1 0.77327700 0.27327700 0.50000000 1
In In6 1 0.81052900 0.51221400 0.29831600 1
In In7 1 0.21389800 0.51221400 0.70168400 1
Cu Cu8 1 0.49437500 0.49697000 0.48776200 1
Cu Cu9 1 0.49437500 0.00661300 0.99740400 1
Cu Cu10 1 0.00920800 0.49697000 0.00259600 1
Cu Cu11 1 0.00920800 0.00661300 0.51223800 1
Cu Cu12 1 0.22644400 0.72644400 0.50000000 1
|
# generated using pymatgen
data_YbIn7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61206800
_cell_length_b 9.42164400
_cell_length_c 9.52519800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn7Cu5
_chemical_formula_sum 'Yb2 In14 Cu10'
_cell_volume 503.64395640
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.49722100 1.0
Yb Yb1 1 0.00000000 0.00000000 0.99722100 1.0
In In2 1 0.50000000 0.50000000 0.84105200 1.0
In In3 1 0.50000000 0.50000000 0.16803700 1.0
In In4 1 0.00000000 0.34054200 0.01250200 1.0
In In5 1 0.00000000 0.65945800 0.01250200 1.0
In In6 1 0.00000000 0.50000000 0.72672300 1.0
In In7 1 0.50000000 0.79831550 0.98778650 1.0
In In8 1 0.50000000 0.20168450 0.98778650 1.0
In In9 1 0.00000000 0.00000000 0.34105200 1.0
In In10 1 0.00000000 0.00000000 0.66803700 1.0
In In11 1 0.50000000 0.84054200 0.51250200 1.0
In In12 1 0.50000000 0.15945800 0.51250200 1.0
In In13 1 0.50000000 0.00000000 0.22672300 1.0
In In14 1 0.00000000 0.29831550 0.48778650 1.0
In In15 1 0.00000000 0.70168450 0.48778650 1.0
Cu Cu16 1 0.25482150 0.74258350 0.24820850 1.0
Cu Cu17 1 0.74517850 0.74258350 0.24820850 1.0
Cu Cu18 1 0.25482150 0.25741650 0.24820850 1.0
Cu Cu19 1 0.74517850 0.25741650 0.24820850 1.0
Cu Cu20 1 0.00000000 0.50000000 0.27355600 1.0
Cu Cu21 1 0.75482150 0.24258350 0.74820850 1.0
Cu Cu22 1 0.24517850 0.24258350 0.74820850 1.0
Cu Cu23 1 0.75482150 0.75741650 0.74820850 1.0
Cu Cu24 1 0.24517850 0.75741650 0.74820850 1.0
Cu Cu25 1 0.50000000 0.00000000 0.77355600 1.0
|
[
[
2.567123357528575,
6.679805172399212,
8.397095413496775
],
[
4.283945314040318,
2.2845095657402883,
4.2985414615256365
],
[
3.428411103417761,
4.474792456189804,
6.340950755450345
],
[
6.015311460671215,
2.3648370193613126,
7.428049501968861
],
[
6.831684137737514,
4.501070358170731,
5.479122929783105
],
[
1.9949369947287507,
1.5186858962074266,
2.5002876737133732
],
[
4.663665414162148,
5.265641423148295,
3.3920317445559602
],
[
3.136380798148675,
1.2691496528998876,
7.038112133890389
],
[
2.570511943384684,
6.636741029693278,
4.827649286028801
],
[
5.10874208565808,
6.636734331273195,
5.890875234372554
],
[
1.3285534703101165,
3.38689535228352,
7.792558559096968
],
[
3.8667836125835127,
3.386888653863438,
8.855784507440722
],
[
5.740470193852116,
5.18160304480195,
8.084175640164679
]
] |
[
[
5.176284881914209,
0,
2.168267062052847
],
[
2.559852291359423,
6.698420081806552,
1.1516703562784405
],
[
0,
0,
7.262783209512221
]
] |
[
70,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.07613
| 0
| 0.05389
| 44
| 44
|
[
"Cu",
"In",
"Yb"
] |
mp-1018781
|
mp-1018781
|
Li3SmSb2
|
# generated using pymatgen
data_Li3SmSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59083635
_cell_length_b 4.59083635
_cell_length_c 7.27872300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000498
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3SmSb2
_chemical_formula_sum 'Li3 Sm1 Sb2'
_cell_volume 132.85240619
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.35300600 1
Li Li1 1 0.33333300 0.66666700 0.64699400 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Sm Sm3 1 0.00000000 0.00000000 0.00000000 1
Sb Sb4 1 0.66666700 0.33333300 0.74809600 1
Sb Sb5 1 0.33333300 0.66666700 0.25190400 1
|
# generated using pymatgen
data_Li3SmSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59083635
_cell_length_b 4.59083635
_cell_length_c 7.27872300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3SmSb2
_chemical_formula_sum 'Li3 Sm1 Sb2'
_cell_volume 132.85241310
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666667 0.33333333 0.35300600 1.0
Li Li1 1 0.33333333 0.66666667 0.64699400 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.66666667 0.33333333 0.74809600 1.0
Sb Sb5 1 0.33333333 0.66666667 0.25190400 1.0
|
[
[
-1.3541329540802476e-15,
2.6505206689819407,
4.709290108662001
],
[
2.295418002217734,
1.3252603344909701,
2.5694328913380007
],
[
0,
0,
3.6393615
],
[
0,
0,
0
],
[
-1.3541329540802476e-15,
2.6505206689819407,
1.8335394385920007
],
[
2.295418002217734,
1.3252603344909701,
5.445183561408
]
] |
[
[
4.590836004435469,
0,
1.3004779977925991e-15
],
[
-2.295418002217736,
3.9757810034729104,
2.811076520718409e-16
],
[
0,
0,
7.278723
]
] |
[
3,
3,
3,
62,
51,
51
] |
[
1,
1,
1
] | -0.899074
| 0
| 0
| 164
| 164
|
[
"Li",
"Sb",
"Sm"
] |
mp-28602
|
mp-28602
|
Na3ClO
|
# generated using pymatgen
data_Na3ClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53828100
_cell_length_b 4.53828100
_cell_length_c 4.53828100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3ClO
_chemical_formula_sum 'Na3 Cl1 O1'
_cell_volume 93.47041022
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.00000000 1
Na Na1 1 0.00000000 0.00000000 0.50000000 1
Na Na2 1 0.00000000 0.50000000 0.00000000 1
Cl Cl3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Na3ClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53828100
_cell_length_b 4.53828100
_cell_length_c 4.53828100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3ClO
_chemical_formula_sum 'Na3 Cl1 O1'
_cell_volume 93.47041022
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl3 1 0.50000000 0.50000000 0.50000000 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.2691405,
0,
1.3894478250703121e-16
],
[
0,
0,
2.2691405
],
[
-1.3894478250703121e-16,
2.2691405,
1.3894478250703121e-16
],
[
2.2691405,
2.2691405,
2.2691405000000002
],
[
0,
0,
0
]
] |
[
[
4.538281,
0,
2.7788956501406243e-16
],
[
-2.7788956501406243e-16,
4.538281,
2.7788956501406243e-16
],
[
0,
0,
4.538281
]
] |
[
11,
11,
11,
17,
8
] |
[
1,
1,
1
] | -1.709128
| 2.4613
| 0
| 221
| 221
|
[
"Na",
"Cl",
"O"
] |
mp-556978
|
mp-556978
|
Na2S
|
# generated using pymatgen
data_Na2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34441000
_cell_length_b 7.14429900
_cell_length_c 8.39237500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2S
_chemical_formula_sum 'Na8 S4'
_cell_volume 260.48055481
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25000000 0.14862700 0.42724700 1
Na Na1 1 0.75000000 0.47787600 0.32892100 1
Na Na2 1 0.75000000 0.97787600 0.17107900 1
Na Na3 1 0.75000000 0.35137300 0.92724700 1
Na Na4 1 0.25000000 0.52212400 0.67107900 1
Na Na5 1 0.75000000 0.85137300 0.57275300 1
Na Na6 1 0.25000000 0.64862700 0.07275300 1
Na Na7 1 0.25000000 0.02212400 0.82892100 1
S S8 1 0.25000000 0.75401700 0.38816200 1
S S9 1 0.25000000 0.25401700 0.11183800 1
S S10 1 0.75000000 0.74598300 0.88816200 1
S S11 1 0.75000000 0.24598300 0.61183800 1
|
# generated using pymatgen
data_Na2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34441000
_cell_length_b 7.14429900
_cell_length_c 8.39237500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2S
_chemical_formula_sum 'Na8 S4'
_cell_volume 260.48055481
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25000000 0.14862700 0.57275300 1.0
Na Na1 1 0.75000000 0.47787600 0.67107900 1.0
Na Na2 1 0.75000000 0.97787600 0.82892100 1.0
Na Na3 1 0.75000000 0.35137300 0.07275300 1.0
Na Na4 1 0.25000000 0.52212400 0.32892100 1.0
Na Na5 1 0.75000000 0.85137300 0.42724700 1.0
Na Na6 1 0.25000000 0.64862700 0.92724700 1.0
Na Na7 1 0.25000000 0.02212400 0.17107900 1.0
S S8 1 0.25000000 0.75401700 0.61183800 1.0
S S9 1 0.25000000 0.25401700 0.88816200 1.0
S S10 1 0.75000000 0.74598300 0.11183800 1.0
S S11 1 0.75000000 0.24598300 0.38816200 1.0
|
[
[
1.0861025,
1.0618357274730001,
3.585617041625
],
[
3.2583075,
3.4140890289240002,
2.7604283773750002
],
[
3.2583074999999995,
6.986238528924,
1.4357591226250006
],
[
3.2583075,
2.510313772527,
7.781804541625
],
[
1.0861024999999997,
3.7302099710760004,
5.631946622625
],
[
3.2583074999999995,
6.082463272527001,
4.806757958375
],
[
1.0861024999999997,
4.633985227473,
0.6105704583750003
],
[
1.0861025,
0.15806047107600002,
6.9566158773749995
],
[
1.0861024999999997,
5.386922899083,
3.25760106475
],
[
1.0861024999999997,
1.814773399083,
0.9385864352500002
],
[
3.2583074999999995,
5.329525600917,
7.45378856475
],
[
3.2583075,
1.7573761009170001,
5.13477393525
]
] |
[
[
4.34441,
0,
2.6601839003418763e-16
],
[
-4.374621451250818e-16,
7.144299,
4.374621451250818e-16
],
[
0,
0,
8.392375
]
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.191807
| 2.1161
| 0.039579
| 62
| 62
|
[
"Na",
"S"
] |
mp-1205670
|
mp-1205670
|
Ba2PrTaO6
|
# generated using pymatgen
data_Ba2PrTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17650561
_cell_length_b 6.17650561
_cell_length_c 6.17650561
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrTaO6
_chemical_formula_sum 'Ba2 Pr1 Ta1 O6'
_cell_volume 166.61477944
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76967900 0.23032100 0.23032100 1
O O5 1 0.23032100 0.76967900 0.76967900 1
O O6 1 0.23032100 0.76967900 0.23032100 1
O O7 1 0.76967900 0.23032100 0.76967900 1
O O8 1 0.23032100 0.23032100 0.76967900 1
O O9 1 0.76967900 0.76967900 0.23032100 1
|
# generated using pymatgen
data_Ba2PrTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73489800
_cell_length_b 8.73489800
_cell_length_c 8.73489800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrTaO6
_chemical_formula_sum 'Ba8 Pr4 Ta4 O24'
_cell_volume 666.45911818
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Pr Pr8 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr9 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr10 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr11 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta12 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta13 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta14 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.23032100 0.00000000 1.0
O O17 1 0.00000000 0.76967900 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.73032100 1.0
O O19 1 0.00000000 0.50000000 0.26967900 1.0
O O20 1 0.73032100 0.50000000 0.00000000 1.0
O O21 1 0.76967900 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.73032100 0.50000000 1.0
O O23 1 0.00000000 0.26967900 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.23032100 1.0
O O25 1 0.00000000 0.00000000 0.76967900 1.0
O O26 1 0.73032100 0.00000000 0.50000000 1.0
O O27 1 0.76967900 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.23032100 0.50000000 1.0
O O29 1 0.50000000 0.76967900 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.23032100 1.0
O O31 1 0.50000000 0.50000000 0.76967900 1.0
O O32 1 0.23032100 0.50000000 0.50000000 1.0
O O33 1 0.26967900 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.73032100 0.00000000 1.0
O O35 1 0.50000000 0.26967900 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.73032100 1.0
O O37 1 0.50000000 0.00000000 0.26967900 1.0
O O38 1 0.23032100 0.00000000 0.00000000 1.0
O O39 1 0.26967900 0.50000000 0.00000000 1.0
|
[
[
5.349010764877101,
3.7823217844844397,
9.264758415000001
],
[
1.7830035882923674,
1.260773928161481,
3.0882528050000007
],
[
3.5660071765847343,
2.52154785632296,
6.176505610000001
],
[
0,
0,
0
],
[
2.60432992721054,
3.8815648650135985,
4.510831753600811
],
[
4.527684425958928,
1.1615308476323214,
7.842179466399191
],
[
2.604329927210541,
3.8815648650135985,
7.842179466399191
],
[
4.527684425958928,
1.1615308476323214,
4.510831753600812
],
[
1.6426526778363453,
1.1615308476323214,
6.176505610000001
],
[
5.489361675333123,
3.881564865013599,
6.176505610000001
]
] |
[
[
5.349010764877101,
0,
3.088252805000001
],
[
1.7830035882923672,
5.043095712645919,
3.088252805000001
],
[
0,
0,
6.17650561
]
] |
[
56,
56,
59,
73,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.460011
| 3.3056
| 0.01552
| 225
| 225
|
[
"Ba",
"O",
"Pr",
"Ta"
] |
mp-1105558
|
mp-1105558
|
Ca5CdCu2
|
# generated using pymatgen
data_Ca5CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23409743
_cell_length_b 9.23409743
_cell_length_c 9.23409743
_cell_angle_alpha 129.28564957
_cell_angle_beta 129.28564957
_cell_angle_gamma 74.55138374
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5CdCu2
_chemical_formula_sum 'Ca10 Cd2 Cu4'
_cell_volume 459.64658433
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52848800 0.02848800 0.83660400 1
Ca Ca1 1 0.19188400 0.69188400 0.16339600 1
Ca Ca2 1 0.02848800 0.19188400 0.50000000 1
Ca Ca3 1 0.69188400 0.52848800 0.50000000 1
Ca Ca4 1 0.47151200 0.97151200 0.16339600 1
Ca Ca5 1 0.80811600 0.30811600 0.83660400 1
Ca Ca6 1 0.97151200 0.80811600 0.50000000 1
Ca Ca7 1 0.30811600 0.47151200 0.50000000 1
Ca Ca8 1 0.50000000 0.50000000 0.00000000 1
Ca Ca9 1 0.00000000 0.00000000 0.00000000 1
Cd Cd10 1 0.25000000 0.25000000 0.00000000 1
Cd Cd11 1 0.75000000 0.75000000 0.00000000 1
Cu Cu12 1 0.61415900 0.88584100 0.50000000 1
Cu Cu13 1 0.38584100 0.11415900 0.50000000 1
Cu Cu14 1 0.11415900 0.61415900 0.72831800 1
Cu Cu15 1 0.88584100 0.38584100 0.27168200 1
|
# generated using pymatgen
data_Ca5CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90918600
_cell_length_b 7.90918600
_cell_length_c 14.69570600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5CdCu2
_chemical_formula_sum 'Ca20 Cd4 Cu8'
_cell_volume 919.29316941
_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 0.16830200 0.66830200 0.13981400 1.0
Ca Ca1 1 0.83169800 0.33169800 0.13981400 1.0
Ca Ca2 1 0.66830200 0.83169800 0.13981400 1.0
Ca Ca3 1 0.33169800 0.16830200 0.13981400 1.0
Ca Ca4 1 0.33169800 0.83169800 0.36018600 1.0
Ca Ca5 1 0.66830200 0.16830200 0.36018600 1.0
Ca Ca6 1 0.83169800 0.66830200 0.36018600 1.0
Ca Ca7 1 0.16830200 0.33169800 0.36018600 1.0
Ca Ca8 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca9 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca10 1 0.66830200 0.16830200 0.63981400 1.0
Ca Ca11 1 0.33169800 0.83169800 0.63981400 1.0
Ca Ca12 1 0.16830200 0.33169800 0.63981400 1.0
Ca Ca13 1 0.83169800 0.66830200 0.63981400 1.0
Ca Ca14 1 0.83169800 0.33169800 0.86018600 1.0
Ca Ca15 1 0.16830200 0.66830200 0.86018600 1.0
Ca Ca16 1 0.33169800 0.16830200 0.86018600 1.0
Ca Ca17 1 0.66830200 0.83169800 0.86018600 1.0
Ca Ca18 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca19 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd20 1 0.00000000 0.00000000 0.25000000 1.0
Cd Cd21 1 0.50000000 0.50000000 0.25000000 1.0
Cd Cd22 1 0.50000000 0.50000000 0.75000000 1.0
Cd Cd23 1 0.00000000 0.00000000 0.75000000 1.0
Cu Cu24 1 0.61415900 0.88584100 0.50000000 1.0
Cu Cu25 1 0.38584100 0.11415900 0.50000000 1.0
Cu Cu26 1 0.11415900 0.61415900 0.50000000 1.0
Cu Cu27 1 0.88584100 0.38584100 0.50000000 1.0
Cu Cu28 1 0.11415900 0.38584100 0.00000000 1.0
Cu Cu29 1 0.88584100 0.61415900 0.00000000 1.0
Cu Cu30 1 0.61415900 0.11415900 0.00000000 1.0
Cu Cu31 1 0.38584100 0.88584100 0.00000000 1.0
|
[
[
2.6665502434543873,
4.818680365786177,
2.5183574786453073
],
[
1.3256991428015341,
0.1984069096272158,
5.905544135873065
],
[
-0.6447481006311948,
3.680696112576104,
4.765403558172637
],
[
4.636997486887117,
1.336391162837289,
3.6584980563457337
],
[
2.8753772415893426,
2.1458980401115992,
-0.058633362946180455
],
[
4.216228342242196,
6.766171496270561,
-3.4458200201739366
],
[
6.186675585674925,
3.2838822933216734,
-2.3056794424735103
],
[
0.9049299981566136,
5.628187243060488,
-1.1987739406466082
],
[
2.7709637425218654,
3.4822892029488886,
-3.3871866571504365
],
[
0,
0,
0
],
[
1.3854818712609327,
1.7411446014744443,
2.9234553864247816
],
[
4.156445613782798,
5.223433804423332,
-0.46373127072565445
],
[
4.2062511731120935,
0.795069306238884,
6.767148418355809
],
[
1.3356763119316375,
6.169509099658892,
-4.307424302656683
],
[
0.19654253746984637,
2.6872198967100043,
7.540504101360501
],
[
5.345384947573884,
4.277358509187774,
-5.0807799856613745
]
] |
[
[
7.147180546693972,
0,
-3.3871866569138334
],
[
-1.6052530616502414,
6.964578405897777,
-3.3871866573870397
],
[
0,
0,
9.23409743
]
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
48,
48,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.184496
| 0
| 0
| 140
| 140
|
[
"Ca",
"Cd",
"Cu"
] |
mp-8000
|
mp-8000
|
SrSn(BO3)2
|
# generated using pymatgen
data_SrSn(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39088523
_cell_length_b 6.39088523
_cell_length_c 6.39088551
_cell_angle_alpha 46.05196459
_cell_angle_beta 46.05196459
_cell_angle_gamma 46.05195928
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSn(BO3)2
_chemical_formula_sum 'Sr1 Sn1 B2 O6'
_cell_volume 123.42826070
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 0.76501900 0.76501900 0.76501900 1
B B3 1 0.23498100 0.23498100 0.23498100 1
O O4 1 0.50859300 0.71805300 0.05773400 1
O O5 1 0.71805300 0.05773400 0.50859300 1
O O6 1 0.94226600 0.49140700 0.28194700 1
O O7 1 0.49140700 0.28194700 0.94226600 1
O O8 1 0.28194700 0.94226600 0.49140700 1
O O9 1 0.05773400 0.50859300 0.71805300 1
|
# generated using pymatgen
data_SrSn(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99957033
_cell_length_b 4.99957033
_cell_length_c 17.10566056
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSn(BO3)2
_chemical_formula_sum 'Sr3 Sn3 B6 O18'
_cell_volume 370.28476600
_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 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.66666667 0.33333333 0.33333333 1.0
Sr Sr2 1 0.33333333 0.66666667 0.66666667 1.0
Sn Sn3 1 0.33333333 0.66666667 0.16666667 1.0
Sn Sn4 1 1.00000000 0.00000000 0.50000000 1.0
Sn Sn5 1 0.66666667 0.33333333 0.83333333 1.0
B B6 1 0.00000000 0.00000000 0.23498100 1.0
B B7 1 0.66666667 0.33333333 0.09835233 1.0
B B8 1 0.66666667 0.33333333 0.56831433 1.0
B B9 1 0.33333333 0.66666667 0.43168567 1.0
B B10 1 0.33333333 0.66666667 0.90164767 1.0
B B11 1 0.00000000 0.00000000 0.76501900 1.0
O O12 1 0.70372600 0.74713300 0.23854000 1.0
O O13 1 0.25286700 0.95659300 0.23854000 1.0
O O14 1 0.62325967 0.03705933 0.09479333 1.0
O O15 1 0.96294067 0.58620033 0.09479333 1.0
O O16 1 0.41379967 0.37674033 0.09479333 1.0
O O17 1 0.04340700 0.29627400 0.23854000 1.0
O O18 1 0.37039267 0.08046633 0.57187333 1.0
O O19 1 0.91953367 0.28992633 0.57187333 1.0
O O20 1 0.28992633 0.37039267 0.42812667 1.0
O O21 1 0.62960733 0.91953367 0.42812667 1.0
O O22 1 0.08046633 0.71007367 0.42812667 1.0
O O23 1 0.71007367 0.62960733 0.57187333 1.0
O O24 1 0.03705933 0.41379967 0.90520667 1.0
O O25 1 0.58620033 0.62325967 0.90520667 1.0
O O26 1 0.95659300 0.70372600 0.76146000 1.0
O O27 1 0.29627400 0.25286700 0.76146000 1.0
O O28 1 0.74713300 0.04340700 0.76146000 1.0
O O29 1 0.37674033 0.96294067 0.90520667 1.0
|
[
[
0,
0,
0
],
[
3.2431475182389904,
2.0986907220624333,
5.151017632270718
],
[
4.962138942511348,
3.2110765550029607,
7.497313878145465
],
[
1.524156093966632,
0.986304889121905,
2.804721386395971
],
[
4.262660529901637,
2.1347588208117974,
6.972243589570817
],
[
1.619215686662934,
3.013942338098193,
6.090555055979418
],
[
4.037303634090963,
3.955049823829761,
4.621094922355139
],
[
2.223634506576343,
2.062622623313068,
3.3297916749706187
],
[
4.867079349815047,
1.1834391060266738,
4.211480208562016
],
[
2.448991402387017,
0.2423316202951049,
5.680940342186293
]
] |
[
[
4.601242616319066,
0,
1.9555748772707173
],
[
1.885052420158914,
4.197381444124866,
1.9555748772707173
],
[
0,
0,
6.39088551
]
] |
[
38,
50,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.83317
| 3.6569
| 0
| 148
| 148
|
[
"B",
"O",
"Sn",
"Sr"
] |
mp-1112933
|
mp-1112933
|
Cs2TlAgI6
|
# generated using pymatgen
data_Cs2TlAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58692656
_cell_length_b 8.58692656
_cell_length_c 8.58692656
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlAgI6
_chemical_formula_sum 'Cs2 Tl1 Ag1 I6'
_cell_volume 447.71149797
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
I I4 1 0.74423700 0.25576300 0.25576300 1
I I5 1 0.25576300 0.25576300 0.74423700 1
I I6 1 0.25576300 0.74423700 0.74423700 1
I I7 1 0.25576300 0.74423700 0.25576300 1
I I8 1 0.74423700 0.25576300 0.74423700 1
I I9 1 0.74423700 0.74423700 0.25576300 1
|
# generated using pymatgen
data_Cs2TlAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.14374800
_cell_length_b 12.14374800
_cell_length_c 12.14374800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlAgI6
_chemical_formula_sum 'Cs8 Tl4 Ag4 I24'
_cell_volume 1790.84599200
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
I I16 1 0.00000000 0.25576300 0.00000000 1.0
I I17 1 0.75576300 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.74423700 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.75576300 1.0
I I20 1 0.00000000 0.50000000 0.24423700 1.0
I I21 1 0.74423700 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.75576300 0.50000000 1.0
I I23 1 0.75576300 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.24423700 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.25576300 1.0
I I26 1 0.00000000 0.00000000 0.74423700 1.0
I I27 1 0.74423700 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.25576300 0.50000000 1.0
I I29 1 0.25576300 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.74423700 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.25576300 1.0
I I32 1 0.50000000 0.50000000 0.74423700 1.0
I I33 1 0.24423700 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.75576300 0.00000000 1.0
I I35 1 0.25576300 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.24423700 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.75576300 1.0
I I38 1 0.50000000 0.00000000 0.24423700 1.0
I I39 1 0.24423700 0.50000000 0.00000000 1.0
|
[
[
2.478832180463774,
1.7527990442293713,
4.293463280000004
],
[
7.436496541391321,
5.258397132688112,
12.880389840000001
],
[
0,
0,
0
],
[
4.957664360927549,
3.50559808845874,
8.586926560000002
],
[
3.7468192904076862,
5.217991609120535,
6.48968137776528
],
[
2.535974219887827,
1.7932045677969448,
8.586926560000002
],
[
6.1685094314474105,
1.7932045677969464,
10.68417174223472
],
[
3.7468192904076867,
5.217991609120536,
10.68417174223472
],
[
6.1685094314474105,
1.7932045677969455,
6.489681377765281
],
[
7.3793545019672715,
5.217991609120536,
8.586926560000002
]
] |
[
[
7.436496541391321,
0,
4.293463279999999
],
[
2.4788321804637725,
7.0111961769174815,
4.293463279999999
],
[
0,
0,
8.58692656
]
] |
[
55,
55,
81,
47,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.014481
| 0
| 0.051395
| 225
| 225
|
[
"Ag",
"Cs",
"I",
"Tl"
] |
mp-1176462
|
mp-1176462
|
Mn3OF5
|
# generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90478100
_cell_length_b 5.87099625
_cell_length_c 8.14827189
_cell_angle_alpha 86.58875523
_cell_angle_beta 88.57727407
_cell_angle_gamma 87.89434641
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 234.00304491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.51460600 0.49113800 0.99316500 1
Mn Mn1 1 0.49628300 0.16956900 0.33557100 1
Mn Mn2 1 0.51661100 0.82177900 0.66185800 1
Mn Mn3 1 0.98739900 0.66771700 0.34504900 1
Mn Mn4 1 0.97635500 0.34762100 0.67536500 1
Mn Mn5 1 0.99492100 0.01250500 0.99246100 1
O O6 1 0.80272800 0.61810600 0.57527200 1
O O7 1 0.81083100 0.30281800 0.88672300 1
F F8 1 0.80664800 0.96631500 0.22978500 1
F F9 1 0.69150800 0.80331200 0.90048600 1
F F10 1 0.69604300 0.46596700 0.23007800 1
F F11 1 0.70174000 0.11778600 0.56347200 1
F F12 1 0.30706800 0.86394900 0.43364500 1
F F13 1 0.30617800 0.54264400 0.76817600 1
F F14 1 0.30377000 0.20258200 0.10189000 1
F F15 1 0.18441500 0.35880000 0.45350500 1
F F16 1 0.20473900 0.04530700 0.75216400 1
F F17 1 0.19815300 0.70208600 0.10133400 1
|
# generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90478100
_cell_length_b 5.87099625
_cell_length_c 8.14827189
_cell_angle_alpha 86.58875523
_cell_angle_beta 88.57727407
_cell_angle_gamma 87.89434641
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 234.00304462
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.51460600 0.49113800 0.99316500 1.0
Mn Mn1 1 0.49628300 0.16956900 0.33557100 1.0
Mn Mn2 1 0.51661100 0.82177900 0.66185800 1.0
Mn Mn3 1 0.98739900 0.66771700 0.34504900 1.0
Mn Mn4 1 0.97635500 0.34762100 0.67536500 1.0
Mn Mn5 1 0.99492100 0.01250500 0.99246100 1.0
O O6 1 0.80272800 0.61810600 0.57527200 1.0
O O7 1 0.81083100 0.30281800 0.88672300 1.0
F F8 1 0.80664800 0.96631500 0.22978500 1.0
F F9 1 0.69150800 0.80331200 0.90048600 1.0
F F10 1 0.69604300 0.46596700 0.23007800 1.0
F F11 1 0.70174000 0.11778600 0.56347200 1.0
F F12 1 0.30706800 0.86394900 0.43364500 1.0
F F13 1 0.30617800 0.54264400 0.76817600 1.0
F F14 1 0.30377000 0.20258200 0.10189000 1.0
F F15 1 0.18441500 0.35880000 0.45350500 1.0
F F16 1 0.20473900 0.04530700 0.75216400 1.0
F F17 1 0.19815300 0.70208600 0.10133400 1.0
|
[
[
2.6249683887368582,
2.8765625194449935,
8.326819845058544
],
[
2.468527486780617,
0.9931543270114878,
2.853997604268357
],
[
2.703276597583754,
4.813104811004213,
5.742989861896695
],
[
4.979769888505743,
3.9107739490657463,
3.165056579283042
],
[
4.859324945829978,
2.035993019420179,
5.7433946275565635
],
[
4.880955091173826,
0.07324095123093641,
8.212371355444581
],
[
4.064003658516011,
3.620205629871985,
5.001156074428225
],
[
4.038437363742273,
1.7735848356537143,
7.429788298085611
],
[
4.1553400347848175,
5.6596425260873495,
2.308153967895839
],
[
3.5570190340266636,
4.704944823288763,
7.702243307913266
],
[
3.5093897772926597,
2.7291376507177723,
2.122281591747768
],
[
3.465213937488893,
0.6898647486355117,
4.717927579650042
],
[
1.684564496817966,
5.060091689325571,
3.872661852067954
],
[
1.6136569580856421,
3.1782297272899043,
6.486159064470342
],
[
1.5314216027597716,
1.1865092668744948,
0.9379898605879605
],
[
0.9785453474694337,
2.1014676770619736,
3.8430823442772932
],
[
1.0132736547216514,
0.2653600781623379,
6.169597200350484
],
[
1.1170024441475626,
4.11207089051765,
1.0950930284937679
]
] |
[
[
4.90326895561872,
0,
0.12177933661629695
],
[
0.2071042447575458,
5.856933325144854,
0.34933769353608934
],
[
0,
0,
8.14827189
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.724664
| 0
| 0.049911
| 1
| 1
|
[
"F",
"Mn",
"O"
] |
mp-556104
|
mp-556104
|
La2CrO6
|
# generated using pymatgen
data_La2CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60299998
_cell_length_b 7.60299998
_cell_length_c 8.51446965
_cell_angle_alpha 73.44523050
_cell_angle_beta 73.44523050
_cell_angle_gamma 33.94025551
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CrO6
_chemical_formula_sum 'La4 Cr2 O12'
_cell_volume 262.32320970
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67668000 0.66432400 0.91492600 1
La La1 1 0.33567600 0.32332000 0.58507400 1
La La2 1 0.66432400 0.67668000 0.41492600 1
La La3 1 0.32332000 0.33567600 0.08507400 1
Cr Cr4 1 0.95645100 0.04354900 0.75000000 1
Cr Cr5 1 0.04354900 0.95645100 0.25000000 1
O O6 1 0.73481000 0.77724400 0.12224500 1
O O7 1 0.26747500 0.73462800 0.09169800 1
O O8 1 0.26550600 0.93209600 0.70134900 1
O O9 1 0.73449400 0.06790400 0.29865100 1
O O10 1 0.22275600 0.26519000 0.37775500 1
O O11 1 0.26537200 0.73252500 0.40830200 1
O O12 1 0.77724400 0.73481000 0.62224500 1
O O13 1 0.73252500 0.26537200 0.90830200 1
O O14 1 0.26519000 0.22275600 0.87775500 1
O O15 1 0.73462800 0.26747500 0.59169800 1
O O16 1 0.93209600 0.26550600 0.20134900 1
O O17 1 0.06790400 0.73449400 0.79865100 1
|
# generated using pymatgen
data_La2CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.54388601
_cell_length_b 4.43822200
_cell_length_c 8.51446965
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.33171666
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CrO6
_chemical_formula_sum 'La8 Cr4 O24'
_cell_volume 524.64641975
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.32949800 0.99382200 0.91492600 1.0
La La1 1 0.17050200 0.49382200 0.58507400 1.0
La La2 1 0.32949800 0.00617800 0.41492600 1.0
La La3 1 0.17050200 0.50617800 0.08507400 1.0
La La4 1 0.82949800 0.49382200 0.91492600 1.0
La La5 1 0.67050200 0.99382200 0.58507400 1.0
La La6 1 0.82949800 0.50617800 0.41492600 1.0
La La7 1 0.67050200 0.00617800 0.08507400 1.0
Cr Cr8 1 0.00000000 0.04354900 0.75000000 1.0
Cr Cr9 1 0.00000000 0.95645100 0.25000000 1.0
Cr Cr10 1 0.50000000 0.54354900 0.75000000 1.0
Cr Cr11 1 0.50000000 0.45645100 0.25000000 1.0
O O12 1 0.24397300 0.02121700 0.12224500 1.0
O O13 1 0.49894850 0.23357650 0.09169800 1.0
O O14 1 0.40119900 0.33329500 0.70134900 1.0
O O15 1 0.09880100 0.16670500 0.29865100 1.0
O O16 1 0.25602700 0.52121700 0.37775500 1.0
O O17 1 0.00105150 0.73357650 0.40830200 1.0
O O18 1 0.24397300 0.97878300 0.62224500 1.0
O O19 1 0.00105150 0.26642350 0.90830200 1.0
O O20 1 0.25602700 0.47878300 0.87775500 1.0
O O21 1 0.49894850 0.76642350 0.59169800 1.0
O O22 1 0.40119900 0.66670500 0.20134900 1.0
O O23 1 0.09880100 0.83329500 0.79865100 1.0
O O24 1 0.74397300 0.52121700 0.12224500 1.0
O O25 1 0.99894850 0.73357650 0.09169800 1.0
O O26 1 0.90119900 0.83329500 0.70134900 1.0
O O27 1 0.59880100 0.66670500 0.29865100 1.0
O O28 1 0.75602700 0.02121700 0.37775500 1.0
O O29 1 0.50105150 0.23357650 0.40830200 1.0
O O30 1 0.74397300 0.47878300 0.62224500 1.0
O O31 1 0.50105150 0.76642350 0.90830200 1.0
O O32 1 0.75602700 0.97878300 0.87775500 1.0
O O33 1 0.99894850 0.26642350 0.59169800 1.0
O O34 1 0.90119900 0.16670500 0.20134900 1.0
O O35 1 0.59880100 0.33329500 0.79865100 1.0
|
[
[
-0.027419335529158182,
4.574597333857232,
6.362502799445154
],
[
2.1916916655357745,
2.367170649343322,
4.242865522451115
],
[
0.027419335529158675,
4.574597333857232,
2.105267974445153
],
[
2.2465303365940916,
2.367170649343322,
-0.014369302548885333
],
[
-2.0258308710941795,
6.941767983200553,
4.219516084396267
],
[
4.244941872159114,
0,
2.128617412500001
],
[
0.0941657562191898,
3.387207920330778,
-0.01620371819810399
],
[
1.0366643614804876,
6.927169445131884,
-1.3810205102080553
],
[
1.4792372021998736,
5.570060746184157,
4.233350977979722
],
[
0.7398737988650592,
1.3717072370163956,
2.114782518916546
],
[
2.313276757284123,
3.5545600628697773,
2.1071023900943717
],
[
3.2557753625454198,
0.014598538068670532,
3.471919182104324
],
[
-0.09416575621918985,
3.387207920330778,
4.241031106801897
],
[
1.1824466395844462,
0.014598538068670532,
7.729154007104323
],
[
2.124945244845744,
3.5545600628697773,
6.3643372150943724
],
[
-1.036664361480486,
6.927169445131884,
2.8762143147919446
],
[
-1.4792372021998736,
5.570060746184157,
-0.023883847020278598
],
[
3.698348203264807,
1.3717072370163965,
6.372017343916546
]
] |
[
[
4.438222002129867,
0,
2.7176271844068493e-16
],
[
-2.219111001064933,
6.941767983200555,
-2.1663361531037326
],
[
0,
0,
8.51446965
]
] |
[
57,
57,
57,
57,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.024001
| 2.1601
| 0
| 15
| 15
|
[
"Cr",
"La",
"O"
] |
mp-1185779
|
mp-1185779
|
Mg2Sc
|
# generated using pymatgen
data_Mg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24711988
_cell_length_b 6.24711988
_cell_length_c 7.49758274
_cell_angle_alpha 75.57614203
_cell_angle_beta 75.57614203
_cell_angle_gamma 29.74610811
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Sc
_chemical_formula_sum 'Mg4 Sc2'
_cell_volume 140.27344163
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19623000 0.19623000 0.85754000 1
Mg Mg1 1 0.85874700 0.85874700 0.53027300 1
Mg Mg2 1 0.14125300 0.14125300 0.46972700 1
Mg Mg3 1 0.80377000 0.80377000 0.14246000 1
Sc Sc4 1 0.47572000 0.47572000 0.80405400 1
Sc Sc5 1 0.52428000 0.52428000 0.19594600 1
|
# generated using pymatgen
data_Mg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.07564401
_cell_length_b 3.20700000
_cell_length_c 7.49758274
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.93528436
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Sc
_chemical_formula_sum 'Mg8 Sc4'
_cell_volume 280.54688357
_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 0.69623000 0.50000000 0.14246000 1.0
Mg Mg1 1 0.85874700 0.00000000 0.46972700 1.0
Mg Mg2 1 0.64125300 0.50000000 0.53027300 1.0
Mg Mg3 1 0.80377000 0.00000000 0.85754000 1.0
Mg Mg4 1 0.19623000 0.00000000 0.14246000 1.0
Mg Mg5 1 0.35874700 0.50000000 0.46972700 1.0
Mg Mg6 1 0.14125300 0.00000000 0.53027300 1.0
Mg Mg7 1 0.30377000 0.50000000 0.85754000 1.0
Sc Sc8 1 0.97572000 0.50000000 0.19594600 1.0
Sc Sc9 1 0.52428000 0.00000000 0.80405400 1.0
Sc Sc10 1 0.47572000 0.00000000 0.19594600 1.0
Sc Sc11 1 0.02428000 0.50000000 0.80405400 1.0
|
[
[
1.6035000010723712,
3.544296962800457,
5.484075007815249
],
[
5.401585879239833e-16,
1.6480975043172572,
3.5361538737038947
],
[
1.603500001072371,
4.185752057523046,
2.4053138861394876
],
[
-2.0844090931051617e-17,
2.2895525990398453,
0.4573927520281338
],
[
1.603500001072373,
0.283291734722966,
5.952896448991555
],
[
-1.3036629909605062e-15,
5.550557827117338,
-0.011428689148172529
]
] |
[
[
3.2070000021447447,
0,
1.9637211437460583e-16
],
[
-1.6035000010723741,
5.833849561840302,
-1.5561149801566179
],
[
0,
0,
7.49758274
]
] |
[
12,
12,
12,
12,
21,
21
] |
[
1,
1,
1
] | -0.009238
| 0
| 0.030206
| 12
| 12
|
[
"Mg",
"Sc"
] |
mp-1114611
|
mp-1114611
|
Rb2ScTlBr6
|
# generated using pymatgen
data_Rb2ScTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26218070
_cell_length_b 8.26218070
_cell_length_c 8.26218070
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ScTlBr6
_chemical_formula_sum 'Rb2 Sc1 Tl1 Br6'
_cell_volume 398.81278227
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.77214600 0.22785400 0.22785400 1
Br Br5 1 0.22785400 0.22785400 0.77214600 1
Br Br6 1 0.22785400 0.77214600 0.77214600 1
Br Br7 1 0.22785400 0.77214600 0.22785400 1
Br Br8 1 0.77214600 0.22785400 0.77214600 1
Br Br9 1 0.77214600 0.77214600 0.22785400 1
|
# generated using pymatgen
data_Rb2ScTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.68448800
_cell_length_b 11.68448800
_cell_length_c 11.68448800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ScTlBr6
_chemical_formula_sum 'Rb8 Sc4 Tl4 Br24'
_cell_volume 1595.25112936
_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
Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.00000000 0.00000000 1.0
Br Br16 1 0.00000000 0.22785400 0.00000000 1.0
Br Br17 1 0.72785400 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.77214600 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.72785400 1.0
Br Br20 1 0.00000000 0.50000000 0.27214600 1.0
Br Br21 1 0.77214600 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.72785400 0.50000000 1.0
Br Br23 1 0.72785400 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.27214600 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.22785400 1.0
Br Br26 1 0.00000000 0.00000000 0.77214600 1.0
Br Br27 1 0.77214600 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.22785400 0.50000000 1.0
Br Br29 1 0.22785400 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.77214600 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.22785400 1.0
Br Br32 1 0.50000000 0.50000000 0.77214600 1.0
Br Br33 1 0.27214600 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.72785400 0.00000000 1.0
Br Br35 1 0.22785400 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.27214600 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.72785400 1.0
Br Br38 1 0.50000000 0.00000000 0.27214600 1.0
Br Br39 1 0.27214600 0.50000000 0.00000000 1.0
|
[
[
2.385086125619164,
1.6865105731392596,
4.131090349999999
],
[
7.155258376857495,
5.059531719417784,
12.393271049999997
],
[
0,
0,
0
],
[
4.770172251238331,
3.3730211462785213,
8.262180699999998
],
[
3.4719889537528226,
5.208929572028752,
6.0136612712178
],
[
2.1738056562673167,
1.5371127205282926,
8.2621807
],
[
6.068355548723839,
1.537112720528292,
10.510700128782199
],
[
3.4719889537528226,
5.208929572028752,
10.510700128782199
],
[
6.0683555487238365,
1.537112720528291,
6.0136612712178
],
[
7.366538846209345,
5.208929572028752,
8.2621807
]
] |
[
[
7.155258376857496,
0,
4.131090349999999
],
[
2.385086125619164,
6.746042292557047,
4.131090349999999
],
[
0,
0,
8.2621807
]
] |
[
37,
37,
21,
81,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.888061
| 3.11
| 0.03549
| 225
| 225
|
[
"Br",
"Rb",
"Sc",
"Tl"
] |
mp-754884
|
mp-754884
|
LiFe2O2F3
|
# generated using pymatgen
data_LiFe2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32375015
_cell_length_b 5.32375015
_cell_length_c 10.22395600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.76285407
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe2O2F3
_chemical_formula_sum 'Li2 Fe4 O4 F6'
_cell_volume 194.78399987
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81484900 0.18515100 0.25000000 1
Li Li1 1 0.18515100 0.81484900 0.75000000 1
Fe Fe2 1 0.84765000 0.15235000 0.55729800 1
Fe Fe3 1 0.84765000 0.15235000 0.94270200 1
Fe Fe4 1 0.15235000 0.84765000 0.05729800 1
Fe Fe5 1 0.15235000 0.84765000 0.44270200 1
O O6 1 0.68722000 0.31278000 0.43637400 1
O O7 1 0.68722000 0.31278000 0.06362600 1
O O8 1 0.31278000 0.68722000 0.93637400 1
O O9 1 0.31278000 0.68722000 0.56362600 1
F F10 1 0.95916500 0.04083500 0.11551500 1
F F11 1 0.95916500 0.04083500 0.38448500 1
F F12 1 0.76456000 0.23544000 0.75000000 1
F F13 1 0.23544000 0.76456000 0.25000000 1
F F14 1 0.04083500 0.95916500 0.61551500 1
F F15 1 0.04083500 0.95916500 0.88448500 1
|
# generated using pymatgen
data_LiFe2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83628600
_cell_length_b 9.93238000
_cell_length_c 10.22395600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe2O2F3
_chemical_formula_sum 'Li4 Fe8 O8 F12'
_cell_volume 389.56799938
_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 0.18515100 0.75000000 1.0
Li Li1 1 0.50000000 0.31484900 0.25000000 1.0
Li Li2 1 0.50000000 0.68515100 0.75000000 1.0
Li Li3 1 0.00000000 0.81484900 0.25000000 1.0
Fe Fe4 1 0.00000000 0.15235000 0.05729800 1.0
Fe Fe5 1 0.00000000 0.15235000 0.44270200 1.0
Fe Fe6 1 0.50000000 0.34765000 0.55729800 1.0
Fe Fe7 1 0.50000000 0.34765000 0.94270200 1.0
Fe Fe8 1 0.50000000 0.65235000 0.05729800 1.0
Fe Fe9 1 0.50000000 0.65235000 0.44270200 1.0
Fe Fe10 1 0.00000000 0.84765000 0.55729800 1.0
Fe Fe11 1 0.00000000 0.84765000 0.94270200 1.0
O O12 1 0.00000000 0.31278000 0.93637400 1.0
O O13 1 0.00000000 0.31278000 0.56362600 1.0
O O14 1 0.50000000 0.18722000 0.43637400 1.0
O O15 1 0.50000000 0.18722000 0.06362600 1.0
O O16 1 0.50000000 0.81278000 0.93637400 1.0
O O17 1 0.50000000 0.81278000 0.56362600 1.0
O O18 1 0.00000000 0.68722000 0.43637400 1.0
O O19 1 0.00000000 0.68722000 0.06362600 1.0
F F20 1 0.00000000 0.04083500 0.61551500 1.0
F F21 1 0.00000000 0.04083500 0.88448500 1.0
F F22 1 0.00000000 0.23544000 0.25000000 1.0
F F23 1 0.50000000 0.26456000 0.75000000 1.0
F F24 1 0.50000000 0.45916500 0.11551500 1.0
F F25 1 0.50000000 0.45916500 0.38448500 1.0
F F26 1 0.50000000 0.54083500 0.61551500 1.0
F F27 1 0.50000000 0.54083500 0.88448500 1.0
F F28 1 0.50000000 0.73544000 0.25000000 1.0
F F29 1 0.00000000 0.76456000 0.75000000 1.0
F F30 1 0.00000000 0.95916500 0.11551500 1.0
F F31 1 0.00000000 0.95916500 0.38448500 1.0
|
[
[
1.3325466416728666e-16,
1.8389900885788066,
7.667967
],
[
1.9181429991048453,
3.1271999092575733,
2.5559890000000007
],
[
4.191321989090018e-17,
1.5131980923407446,
4.5261657691120005
],
[
4.191321989090018e-17,
1.5131980923407446,
0.5858122308879998
],
[
1.9181429991048458,
3.452991905495635,
9.638143769112
],
[
1.9181429991048458,
3.452991905495635,
5.6977902308880015
],
[
8.29318834166439e-17,
3.1066498150465254,
5.762487424455999
],
[
8.29318834166439e-17,
3.1066498150465254,
9.573446575544
],
[
1.9181429991048458,
1.8595401827898543,
0.6505094244559992
],
[
1.9181429991048458,
1.8595401827898543,
4.461468575544001
],
[
-1.932998983451411e-16,
0.40558873712329724,
9.04293572266
],
[
-1.932998983451411e-16,
0.40558873712329724,
6.29299827734
],
[
-3.259634747676707e-16,
2.3384795461811945,
2.5559890000000003
],
[
1.9181429991048458,
2.6277104516551852,
7.667967000000001
],
[
1.9181429991048462,
4.560601260713083,
3.9309577226600005
],
[
1.9181429991048462,
4.560601260713083,
1.1810202773400016
]
] |
[
[
3.836285998209691,
0,
1.0867313772679656e-15
],
[
-1.9181429991048453,
4.96618999783638,
3.259856790328871e-16
],
[
0,
0,
10.223956
]
] |
[
3,
3,
26,
26,
26,
26,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.320139
| 1.7563
| 0.074795
| 63
| 63
|
[
"F",
"Fe",
"Li",
"O"
] |
mp-1189574
|
mp-1189574
|
YWC2
|
# generated using pymatgen
data_YWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39053500
_cell_length_b 5.73763900
_cell_length_c 10.81983800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YWC2
_chemical_formula_sum 'Y4 W4 C8'
_cell_volume 210.48551297
_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 0.08532300 0.86320500 1
Y Y1 1 0.25000000 0.58532300 0.63679500 1
Y Y2 1 0.75000000 0.91467700 0.13679500 1
Y Y3 1 0.75000000 0.41467700 0.36320500 1
W W4 1 0.25000000 0.40334200 0.11060500 1
W W5 1 0.25000000 0.90334200 0.38939500 1
W W6 1 0.75000000 0.59665800 0.88939500 1
W W7 1 0.75000000 0.09665800 0.61060500 1
C C8 1 0.25000000 0.16050000 0.24725000 1
C C9 1 0.25000000 0.66050000 0.25275000 1
C C10 1 0.75000000 0.83950000 0.75275000 1
C C11 1 0.75000000 0.33950000 0.74725000 1
C C12 1 0.25000000 0.72179600 0.98442700 1
C C13 1 0.25000000 0.22179600 0.51557300 1
C C14 1 0.75000000 0.27820400 0.01557300 1
C C15 1 0.75000000 0.77820400 0.48442700 1
|
# generated using pymatgen
data_YWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39053500
_cell_length_b 5.73763900
_cell_length_c 10.81983800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YWC2
_chemical_formula_sum 'Y4 W4 C8'
_cell_volume 210.48551297
_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 0.58532300 0.36320500 1.0
Y Y1 1 0.25000000 0.08532300 0.13679500 1.0
Y Y2 1 0.75000000 0.41467700 0.63679500 1.0
Y Y3 1 0.75000000 0.91467700 0.86320500 1.0
W W4 1 0.25000000 0.90334200 0.61060500 1.0
W W5 1 0.25000000 0.40334200 0.88939500 1.0
W W6 1 0.75000000 0.09665800 0.38939500 1.0
W W7 1 0.75000000 0.59665800 0.11060500 1.0
C C8 1 0.25000000 0.66050000 0.74725000 1.0
C C9 1 0.25000000 0.16050000 0.75275000 1.0
C C10 1 0.75000000 0.33950000 0.25275000 1.0
C C11 1 0.75000000 0.83950000 0.24725000 1.0
C C12 1 0.25000000 0.22179600 0.48442700 1.0
C C13 1 0.25000000 0.72179600 0.01557300 1.0
C C14 1 0.75000000 0.77820400 0.51557300 1.0
C C15 1 0.75000000 0.27820400 0.98442700 1.0
|
[
[
0.84763375,
0.48955257239699995,
9.33973826079
],
[
0.8476337499999997,
3.358372072397,
6.89001873921
],
[
2.5429012499999994,
5.248086427603,
1.4800997392100006
],
[
2.54290125,
2.379266927603,
3.9298192607900004
],
[
0.8476337499999999,
2.3142307895379997,
1.1967281819900002
],
[
0.8476337499999996,
5.1830502895379995,
4.21319081801
],
[
2.54290125,
3.423408210462,
9.623109818010002
],
[
2.54290125,
0.554588710462,
6.606647181990001
],
[
0.8476337499999999,
0.9208910594999999,
2.6752049455000004
],
[
0.8476337499999997,
3.7897105594999996,
2.7347140545000004
],
[
2.5429012499999994,
4.8167479405,
8.144633054500002
],
[
2.54290125,
1.9479284405000001,
8.085123945500001
],
[
0.8476337499999997,
4.141404879644,
10.651340662826001
],
[
0.8476337499999999,
1.2725853796439999,
5.578416337174
],
[
2.54290125,
1.596234120356,
0.16849733717400026
],
[
2.5429012499999994,
4.465053620356,
5.241421662826001
]
] |
[
[
3.390535,
0,
2.0761039175735356e-16
],
[
-3.51329061800651e-16,
5.737639,
3.51329061800651e-16
],
[
0,
0,
10.819838
]
] |
[
39,
39,
39,
39,
74,
74,
74,
74,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.269859
| 0
| 0
| 62
| 62
|
[
"C",
"W",
"Y"
] |
mp-7823
|
mp-7823
|
V2NiSe4
|
# generated using pymatgen
data_V2NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69683584
_cell_length_b 6.69683584
_cell_length_c 6.19321991
_cell_angle_alpha 64.17364278
_cell_angle_beta 64.17364278
_cell_angle_gamma 29.37128425
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2NiSe4
_chemical_formula_sum 'V2 Ni1 Se4'
_cell_volume 121.63071359
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25474400 0.25474400 0.68740300 1
V V1 1 0.74525600 0.74525600 0.31259700 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.36061000 0.36061000 0.97786100 1
Se Se4 1 0.63939000 0.63939000 0.02213900 1
Se Se5 1 0.10484600 0.10484600 0.55345500 1
Se Se6 1 0.89515400 0.89515400 0.44654500 1
|
# generated using pymatgen
data_V2NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.95611800
_cell_length_b 3.39550400
_cell_length_c 6.19321991
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.76664344
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2NiSe4
_chemical_formula_sum 'V4 Ni2 Se8'
_cell_volume 243.26142724
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25474400 0.00000000 0.31259700 1.0
V V1 1 0.24525600 0.50000000 0.68740300 1.0
V V2 1 0.75474400 0.50000000 0.31259700 1.0
V V3 1 0.74525600 0.00000000 0.68740300 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0
Se Se6 1 0.36061000 0.00000000 0.02213900 1.0
Se Se7 1 0.13939000 0.50000000 0.97786100 1.0
Se Se8 1 0.10484600 0.00000000 0.44654500 1.0
Se Se9 1 0.39515400 0.50000000 0.55345500 1.0
Se Se10 1 0.86061000 0.50000000 0.02213900 1.0
Se Se11 1 0.63939000 0.00000000 0.97786100 1.0
Se Se12 1 0.60484600 0.50000000 0.44654500 1.0
Se Se13 1 0.89515400 0.00000000 0.55345500 1.0
|
[
[
1.961790584217243,
3.8010670659439056,
0.7887068946746046
],
[
0.6156900659192656,
1.7285379342436198,
2.349269252707823
],
[
0,
0,
0
],
[
1.408683629056431,
5.407185075088373,
-1.3217659473356937
],
[
1.1687970210800773,
0.12241992509915178,
4.45974209471812
],
[
2.5488563458426667,
3.060387535378788,
3.028755288252158
],
[
0.02862430429384175,
2.469217464808738,
0.1092208591302682
]
] |
[
[
3.2845773403532514,
0,
-0.8608130536200089
],
[
-0.7070966902167425,
5.529605000187526,
-2.6980466389975635
],
[
0,
0,
6.69683584
]
] |
[
23,
23,
28,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.860396
| 0
| 0.014598
| 12
| 12
|
[
"V",
"Ni",
"Se"
] |
mp-558836
|
mp-558836
|
MoF6
|
# generated using pymatgen
data_MoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67938594
_cell_length_b 5.67938594
_cell_length_c 5.67938594
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoF6
_chemical_formula_sum 'Mo1 F6'
_cell_volume 141.02050145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.00000000 1
F F1 1 0.71510700 0.71510700 0.00000000 1
F F2 1 0.28489300 0.28489300 0.00000000 1
F F3 1 0.00000000 0.28489300 0.28489300 1
F F4 1 0.00000000 0.71510700 0.71510700 1
F F5 1 0.71510700 0.00000000 0.71510700 1
F F6 1 0.28489300 0.00000000 0.28489300 1
|
# generated using pymatgen
data_MoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55799000
_cell_length_b 6.55799000
_cell_length_c 6.55799000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoF6
_chemical_formula_sum 'Mo2 F12'
_cell_volume 282.04100327
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.00000000 0.00000000 0.28489300 1.0
F F3 1 0.00000000 0.00000000 0.71510700 1.0
F F4 1 0.00000000 0.28489300 0.00000000 1.0
F F5 1 0.00000000 0.71510700 0.00000000 1.0
F F6 1 0.71510700 0.00000000 0.00000000 1.0
F F7 1 0.28489300 0.00000000 0.00000000 1.0
F F8 1 0.50000000 0.50000000 0.78489300 1.0
F F9 1 0.50000000 0.50000000 0.21510700 1.0
F F10 1 0.50000000 0.78489300 0.50000000 1.0
F F11 1 0.50000000 0.21510700 0.50000000 1.0
F F12 1 0.21510700 0.50000000 0.50000000 1.0
F F13 1 0.78489300 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.440028877380514,
3.316093609494683,
0.8144504470578132
],
[
4.591835746476526,
1.3211055921558152,
-0.8144504483168449
],
[
1.1518068690960104,
4.637199201650499,
0.8144504474165016
],
[
-1.1518068690960115,
4.637199201650498,
-0.8144504474165023
],
[
0.7627406694281675,
1.3211055921558148,
4.600707740810824
],
[
1.9145475385241786,
3.316093609494683,
2.9718068454361655
]
] |
[
[
5.354576415904694,
0,
-1.8931286475060214
],
[
-2.677288207952347,
4.637199201650499,
-1.8931286462469894
],
[
0,
0,
5.6793859399999995
]
] |
[
42,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.585686
| 4.2497
| 0.005082
| 229
| 229
|
[
"F",
"Mo"
] |
mp-1206405
|
mp-1206405
|
Cs(PRh)2
|
# generated using pymatgen
data_Cs(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79223702
_cell_length_b 7.79223702
_cell_length_c 7.79223702
_cell_angle_alpha 150.53890878
_cell_angle_beta 150.53890878
_cell_angle_gamma 42.15091476
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(PRh)2
_chemical_formula_sum 'Cs1 P2 Rh2'
_cell_volume 114.17753937
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
P P1 1 0.33656500 0.33656500 0.00000000 1
P P2 1 0.66343500 0.66343500 0.00000000 1
Rh Rh3 1 0.75000000 0.25000000 0.50000000 1
Rh Rh4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Cs(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96272000
_cell_length_b 3.96272000
_cell_length_c 14.54199201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(PRh)2
_chemical_formula_sum 'Cs2 P4 Rh4'
_cell_volume 228.35507905
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Cs Cs1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.00000000 0.00000000 0.66343500 1.0
P P3 1 0.50000000 0.50000000 0.83656500 1.0
P P4 1 0.50000000 0.50000000 0.16343500 1.0
P P5 1 0.00000000 0.00000000 0.33656500 1.0
Rh Rh6 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh7 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.2007150080506284,
1.2867915118665827,
4.566932620408497
],
[
2.3668425456184363,
2.536516056854416,
1.2100743998467183
],
[
2.8081267058194608,
0.9558268921802496,
2.8885035103140013
],
[
0.7594308478496035,
2.867480676540749,
2.888503509941213
]
] |
[
[
3.832474634804389,
0,
-1.007614999499605
],
[
-0.264917081135325,
3.8233075687209976,
-1.007615000245182
],
[
0,
0,
7.79223702
]
] |
[
55,
15,
15,
45,
45
] |
[
1,
1,
1
] | -0.736792
| 0
| 0
| 139
| 139
|
[
"Cs",
"P",
"Rh"
] |
mp-1206178
|
mp-1206178
|
Sr2ScReO6
|
# generated using pymatgen
data_Sr2ScReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73094490
_cell_length_b 5.73094490
_cell_length_c 5.73094490
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ScReO6
_chemical_formula_sum 'Sr2 Sc1 Re1 O6'
_cell_volume 133.09560068
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75699900 0.24300100 0.24300100 1
O O5 1 0.24300100 0.75699900 0.75699900 1
O O6 1 0.24300100 0.75699900 0.24300100 1
O O7 1 0.75699900 0.24300100 0.75699900 1
O O8 1 0.24300100 0.24300100 0.75699900 1
O O9 1 0.75699900 0.75699900 0.24300100 1
|
# generated using pymatgen
data_Sr2ScReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10478000
_cell_length_b 8.10478000
_cell_length_c 8.10478000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ScReO6
_chemical_formula_sum 'Sr8 Sc4 Re4 O24'
_cell_volume 532.38240328
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc8 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.00000000 0.00000000 1.0
Re Re12 1 0.00000000 0.00000000 0.00000000 1.0
Re Re13 1 0.00000000 0.50000000 0.50000000 1.0
Re Re14 1 0.50000000 0.00000000 0.50000000 1.0
Re Re15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.24300100 0.00000000 1.0
O O17 1 0.00000000 0.75699900 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.74300100 1.0
O O19 1 0.00000000 0.50000000 0.25699900 1.0
O O20 1 0.74300100 0.50000000 0.00000000 1.0
O O21 1 0.75699900 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.74300100 0.50000000 1.0
O O23 1 0.00000000 0.25699900 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.24300100 1.0
O O25 1 0.00000000 0.00000000 0.75699900 1.0
O O26 1 0.74300100 0.00000000 0.50000000 1.0
O O27 1 0.75699900 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.24300100 0.50000000 1.0
O O29 1 0.50000000 0.75699900 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.24300100 1.0
O O31 1 0.50000000 0.50000000 0.75699900 1.0
O O32 1 0.24300100 0.50000000 0.50000000 1.0
O O33 1 0.25699900 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.74300100 0.00000000 1.0
O O35 1 0.50000000 0.25699900 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.74300100 1.0
O O37 1 0.50000000 0.00000000 0.25699900 1.0
O O38 1 0.24300100 0.00000000 0.00000000 1.0
O O39 1 0.25699900 0.50000000 0.00000000 1.0
|
[
[
4.963143871088869,
3.5094726872513906,
8.596417349999998
],
[
1.6543812903629558,
1.1698242290837955,
2.8654724499999977
],
[
3.3087625807259124,
2.339648458167593,
5.730944899999998
],
[
0,
0,
0
],
[
2.458413906241933,
3.542223086368821,
4.258097791644898
],
[
4.159111255209892,
1.137073829966366,
7.203792008355099
],
[
2.458413906241933,
3.5422230863688204,
7.203792008355098
],
[
4.159111255209892,
1.1370738299663665,
4.258097791644898
],
[
1.608065231757955,
1.1370738299663665,
5.730944899999999
],
[
5.00945992969387,
3.5422230863688204,
5.730944899999997
]
] |
[
[
4.963143871088869,
0,
2.8654724500000004
],
[
1.6543812903629562,
4.679296916335188,
2.86547245
],
[
0,
0,
5.730944899999999
]
] |
[
38,
38,
21,
75,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.067847
| 0
| 0.011358
| 225
| 225
|
[
"O",
"Re",
"Sc",
"Sr"
] |
mp-753405
|
mp-753405
|
LiCuF3
|
# generated using pymatgen
data_LiCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81222000
_cell_length_b 3.27909600
_cell_length_c 7.74363276
_cell_angle_alpha 73.69905890
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuF3
_chemical_formula_sum 'Li4 Cu4 F12'
_cell_volume 239.13723905
_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 0.81650500 0.95829000 0.51847100 1
Li Li1 1 0.31650500 0.04171000 0.98152900 1
Li Li2 1 0.68349500 0.95829000 0.01847100 1
Li Li3 1 0.18349500 0.04171000 0.48152900 1
Cu Cu4 1 0.48825800 0.70388700 0.68780800 1
Cu Cu5 1 0.98825800 0.29611300 0.81219200 1
Cu Cu6 1 0.01174200 0.70388700 0.18780800 1
Cu Cu7 1 0.51174200 0.29611300 0.31219200 1
F F8 1 0.07426900 0.81768900 0.68903000 1
F F9 1 0.65482500 0.38043700 0.14219500 1
F F10 1 0.11710100 0.16377500 0.01607300 1
F F11 1 0.61710100 0.83622500 0.48392700 1
F F12 1 0.57426900 0.18231100 0.81097000 1
F F13 1 0.84517500 0.38043700 0.64219500 1
F F14 1 0.15482500 0.61956300 0.35780500 1
F F15 1 0.42573100 0.81768900 0.18903000 1
F F16 1 0.38289900 0.16377500 0.51607300 1
F F17 1 0.88289900 0.83622500 0.98392700 1
F F18 1 0.34517500 0.61956300 0.85780500 1
F F19 1 0.92573100 0.18231100 0.31097000 1
|
# generated using pymatgen
data_LiCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27909600
_cell_length_b 9.81222000
_cell_length_c 7.74363276
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.30094110
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuF3
_chemical_formula_sum 'Li4 Cu4 F12'
_cell_volume 239.13723914
_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 0.95829000 0.18349500 0.48152900 1.0
Li Li1 1 0.04171000 0.68349500 0.01847100 1.0
Li Li2 1 0.95829000 0.31650500 0.98152900 1.0
Li Li3 1 0.04171000 0.81650500 0.51847100 1.0
Cu Cu4 1 0.70388700 0.51174200 0.31219200 1.0
Cu Cu5 1 0.29611300 0.01174200 0.18780800 1.0
Cu Cu6 1 0.70388700 0.98825800 0.81219200 1.0
Cu Cu7 1 0.29611300 0.48825800 0.68780800 1.0
F F8 1 0.81768900 0.92573100 0.31097000 1.0
F F9 1 0.38043700 0.34517500 0.85780500 1.0
F F10 1 0.16377500 0.88289900 0.98392700 1.0
F F11 1 0.83622500 0.38289900 0.51607300 1.0
F F12 1 0.18231100 0.42573100 0.18903000 1.0
F F13 1 0.38043700 0.15482500 0.35780500 1.0
F F14 1 0.61956300 0.84517500 0.64219500 1.0
F F15 1 0.81768900 0.57426900 0.81097000 1.0
F F16 1 0.16377500 0.61710100 0.48392700 1.0
F F17 1 0.83622500 0.11710100 0.01607300 1.0
F F18 1 0.61956300 0.65482500 0.14219500 1.0
F F19 1 0.18231100 0.07426900 0.68903000 1.0
|
[
[
0.9901266615754001,
3.8534548274521443,
8.0117266911
],
[
-1.008969660726557,
7.295061176679653,
3.1056166911000003
],
[
3.182471661292452,
0.13728282607487866,
6.7066033089
],
[
1.183375338990495,
3.5788891753023866,
1.8004933089000001
],
[
0.5239691101572277,
5.112025663846588,
4.790894912760001
],
[
-0.542812109308384,
6.036490340285209,
9.69700491276
],
[
2.7163141098742796,
1.3958536624693227,
0.11521508724000028
],
[
1.6495328904086681,
2.3203183389079425,
5.02132508724
],
[
0.8997928125939191,
5.121107988217955,
0.7287437671800004
],
[
1.5565505619224675,
1.0568421554716805,
6.4252869615
],
[
0.5719686450550955,
0.11946006515627355,
1.14902077422
],
[
0.5147823552278522,
3.5967119362209923,
6.05513077422
],
[
2.360460188254924,
6.027408015913842,
5.634853767180001
],
[
-0.6357944377945841,
4.773014156848945,
8.293043038500002
],
[
2.8092964383604797,
2.6593298459055847,
1.5191769615000004
],
[
-0.1869581876890288,
1.4049359868406885,
4.177366232820001
],
[
1.6587196453380433,
3.835632066533539,
3.75708922578
],
[
1.6015333555107996,
7.312883937598258,
8.66319922578
],
[
0.6169514386434278,
6.375501847282851,
3.3869330385000005
],
[
1.2737091879719764,
2.3112360145365765,
9.08347623282
]
] |
[
[
3.2790959999999996,
0,
2.0078672102484443e-16
],
[
-1.1055939994341037,
7.432344002754532,
4.601074603579698e-16
],
[
0,
0,
9.81222
]
] |
[
3,
3,
3,
3,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.334988
| 0.4592
| 0.019154
| 14
| 14
|
[
"Cu",
"F",
"Li"
] |
mp-1183596
|
mp-1183596
|
CaLuPd2
|
# generated using pymatgen
data_CaLuPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90715136
_cell_length_b 4.90715136
_cell_length_c 4.90715136
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLuPd2
_chemical_formula_sum 'Ca1 Lu1 Pd2'
_cell_volume 83.55517685
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CaLuPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93976001
_cell_length_b 6.93976001
_cell_length_c 6.93976001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLuPd2
_chemical_formula_sum 'Ca4 Lu4 Pd8'
_cell_volume 334.22070826
_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
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
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.8331451586502387,
2.0033361537674215,
4.907151360000001
],
[
0,
0,
0
],
[
4.249717737975358,
3.0050042306511315,
7.360727040000001
],
[
1.4165725793251194,
1.0016680768837107,
2.4535756800000015
]
] |
[
[
4.249717737975358,
0,
2.4535756800000006
],
[
1.4165725793251194,
4.006672307534841,
2.4535756800000006
],
[
0,
0,
4.90715136
]
] |
[
20,
71,
46,
46
] |
[
1,
1,
1
] | -0.808059
| 0
| 0.042178
| 225
| 225
|
[
"Ca",
"Lu",
"Pd"
] |
mp-10897
|
mp-10897
|
PrAl2Ni3
|
# generated using pymatgen
data_PrAl2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32139503
_cell_length_b 5.32139503
_cell_length_c 3.82734100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998795
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAl2Ni3
_chemical_formula_sum 'Pr1 Al2 Ni3'
_cell_volume 93.85963081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.33333300 0.66666700 0.00000000 1
Al Al2 1 0.66666700 0.33333300 0.00000000 1
Ni Ni3 1 0.50000000 0.00000000 0.50000000 1
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_PrAl2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32139503
_cell_length_b 5.32139503
_cell_length_c 3.82734100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAl2Ni3
_chemical_formula_sum 'Pr1 Al2 Ni3'
_cell_volume 93.85961939
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.33333333 0.66666667 0.00000000 1.0
Al Al2 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.8273410000000014,
3.0723092260861558,
-6.461439969978348e-7
],
[
5.881273468208968e-16,
1.5361546130430779,
2.660697191928002
],
[
1.913670500000001,
2.3042319195646166,
1.3303482728920026
],
[
1.913670500000001,
2.3042319195646166,
-1.3303492421079972
],
[
1.9136705,
1.6595673434892764e-16,
2.6606975149999994
]
] |
[
[
3.827341,
0,
2.343570452447715e-16
],
[
1.7643820404626903e-15,
4.608463839129233,
-2.660698484215995
],
[
0,
0,
5.32139503
]
] |
[
59,
13,
13,
28,
28,
28
] |
[
1,
1,
1
] | -0.528526
| 0
| 0.008082
| 191
| 191
|
[
"Pr",
"Al",
"Ni"
] |
mp-1079394
|
mp-1079394
|
LiDyGe
|
# generated using pymatgen
data_LiDyGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05968117
_cell_length_b 7.05968117
_cell_length_c 4.27369800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999225
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiDyGe
_chemical_formula_sum 'Li3 Dy3 Ge3'
_cell_volume 184.46104781
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.76519300 0.76519300 0.50000000 1
Li Li1 1 0.23480700 0.00000000 0.50000000 1
Li Li2 1 0.00000000 0.23480700 0.50000000 1
Dy Dy3 1 0.42100900 0.42100900 0.00000000 1
Dy Dy4 1 0.57899100 0.00000000 0.00000000 1
Dy Dy5 1 0.00000000 0.57899100 0.00000000 1
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1
Ge Ge7 1 0.66666700 0.33333300 0.50000000 1
Ge Ge8 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_LiDyGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05968117
_cell_length_b 7.05968117
_cell_length_c 4.27369800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiDyGe
_chemical_formula_sum 'Li3 Dy3 Ge3'
_cell_volume 184.46103324
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.76519300 0.76519300 0.50000000 1.0
Li Li1 1 0.23480700 0.00000000 0.50000000 1.0
Li Li2 1 0.00000000 0.23480700 0.50000000 1.0
Dy Dy3 1 0.42100900 0.42100900 0.00000000 1.0
Dy Dy4 1 0.57899100 0.00000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.57899100 0.00000000 1.0
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge8 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
2.1368490000000007,
1.4355779969277709,
6.230849697577302
],
[
2.136849000000002,
4.678285716367707,
2.7010086739588894
],
[
2.1368490000000024,
6.113863713295479,
-1.872178855495429
],
[
1.355264338712504e-15,
3.539872065224662,
5.015934761036508
],
[
9.85470385510332e-16,
2.573991648070816,
1.4860943066844026
],
[
4.273698000000003,
6.113863713295479,
0.5576504483198517
],
[
0,
0,
0
],
[
2.136849000000001,
2.037954571098494,
3.5298403093401274
],
[
2.136849000000002,
4.075909142196987,
-5.513197461348648e-7
]
] |
[
[
4.273698,
0,
2.6168852881112226e-16
],
[
2.340734724222836e-15,
6.113863713295479,
-3.529841411979619
],
[
0,
0,
7.05968117
]
] |
[
3,
3,
3,
66,
66,
66,
32,
32,
32
] |
[
1,
1,
1
] | -0.714052
| 0
| 0
| 189
| 189
|
[
"Dy",
"Ge",
"Li"
] |
mp-2628
|
mp-2628
|
DyCo2
|
# generated using pymatgen
data_DyCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06774521
_cell_length_b 5.06774521
_cell_length_c 5.06774521
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCo2
_chemical_formula_sum 'Dy2 Co4'
_cell_volume 92.02997762
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.25000000 0.25000000 1
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.62500000 0.62500000 0.12500000 1
Co Co3 1 0.62500000 0.12500000 0.62500000 1
Co Co4 1 0.12500000 0.62500000 0.62500000 1
Co Co5 1 0.62500000 0.62500000 0.62500000 1
|
# generated using pymatgen
data_DyCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16687401
_cell_length_b 7.16687401
_cell_length_c 7.16687401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCo2
_chemical_formula_sum 'Dy8 Co16'
_cell_volume 368.11991152
_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
Dy Dy0 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy1 1 0.50000000 0.00000000 0.00000000 1.0
Dy Dy2 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy3 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy4 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy5 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy7 1 0.00000000 0.50000000 0.00000000 1.0
Co Co8 1 0.12500000 0.87500000 0.87500000 1.0
Co Co9 1 0.37500000 0.37500000 0.12500000 1.0
Co Co10 1 0.37500000 0.62500000 0.87500000 1.0
Co Co11 1 0.12500000 0.12500000 0.12500000 1.0
Co Co12 1 0.12500000 0.37500000 0.37500000 1.0
Co Co13 1 0.37500000 0.87500000 0.62500000 1.0
Co Co14 1 0.37500000 0.12500000 0.37500000 1.0
Co Co15 1 0.12500000 0.62500000 0.62500000 1.0
Co Co16 1 0.62500000 0.87500000 0.37500000 1.0
Co Co17 1 0.87500000 0.37500000 0.62500000 1.0
Co Co18 1 0.87500000 0.62500000 0.37500000 1.0
Co Co19 1 0.62500000 0.12500000 0.62500000 1.0
Co Co20 1 0.62500000 0.37500000 0.87500000 1.0
Co Co21 1 0.87500000 0.87500000 0.12500000 1.0
Co Co22 1 0.87500000 0.12500000 0.87500000 1.0
Co Co23 1 0.62500000 0.62500000 0.12500000 1.0
|
[
[
4.388796091766904,
3.103347477733397,
7.601617814999999
],
[
0,
0,
0
],
[
2.9258640611779363,
3.62057205735563,
5.067745209999999
],
[
2.1943980458834527,
1.5516737388666992,
3.8008089074999996
],
[
2.194398045883452,
1.5516737388666988,
6.3346815125
],
[
4.388796091766905,
1.5516737388666992,
5.06774521
]
] |
[
[
4.388796091766905,
0,
2.5338726049999996
],
[
1.4629320305889677,
4.137796636977862,
2.5338726049999996
],
[
0,
0,
5.06774521
]
] |
[
66,
66,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.203816
| 0
| 0
| 227
| 227
|
[
"Co",
"Dy"
] |
mp-1212526
|
mp-1212526
|
Hf5CoSn3
|
# generated using pymatgen
data_Hf5CoSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79175800
_cell_length_b 8.63158398
_cell_length_c 8.63158398
_cell_angle_alpha 119.99999987
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5CoSn3
_chemical_formula_sum 'Hf10 Co2 Sn6'
_cell_volume 373.69909013
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75441800 0.75441800 1
Hf Hf1 1 0.25000000 0.24558200 0.24558200 1
Hf Hf2 1 0.75000000 0.00000000 0.24558200 1
Hf Hf3 1 0.25000000 0.00000000 0.75441800 1
Hf Hf4 1 0.75000000 0.24558200 0.00000000 1
Hf Hf5 1 0.25000000 0.75441800 0.00000000 1
Hf Hf6 1 0.00000000 0.66666700 0.33333300 1
Hf Hf7 1 0.00000000 0.33333300 0.66666700 1
Hf Hf8 1 0.50000000 0.33333300 0.66666700 1
Hf Hf9 1 0.50000000 0.66666700 0.33333300 1
Co Co10 1 0.00000000 0.00000000 0.00000000 1
Co Co11 1 0.50000000 0.00000000 0.00000000 1
Sn Sn12 1 0.75000000 0.39799600 0.39799600 1
Sn Sn13 1 0.25000000 0.60200400 0.60200400 1
Sn Sn14 1 0.75000000 0.00000000 0.60200400 1
Sn Sn15 1 0.25000000 0.00000000 0.39799600 1
Sn Sn16 1 0.75000000 0.60200400 0.00000000 1
Sn Sn17 1 0.25000000 0.39799600 0.00000000 1
|
# generated using pymatgen
data_Hf5CoSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63158398
_cell_length_b 8.63158398
_cell_length_c 5.79175800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5CoSn3
_chemical_formula_sum 'Hf10 Co2 Sn6'
_cell_volume 373.69908935
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75441800 0.75441800 0.75000000 1.0
Hf Hf1 1 0.24558200 0.24558200 0.25000000 1.0
Hf Hf2 1 0.00000000 0.24558200 0.75000000 1.0
Hf Hf3 1 0.00000000 0.75441800 0.25000000 1.0
Hf Hf4 1 0.24558200 0.00000000 0.75000000 1.0
Hf Hf5 1 0.75441800 0.00000000 0.25000000 1.0
Hf Hf6 1 0.66666667 0.33333333 0.00000000 1.0
Hf Hf7 1 0.33333333 0.66666667 0.00000000 1.0
Hf Hf8 1 0.33333333 0.66666667 0.50000000 1.0
Hf Hf9 1 0.66666667 0.33333333 0.50000000 1.0
Co Co10 1 0.00000000 0.00000000 0.00000000 1.0
Co Co11 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn12 1 0.39799600 0.39799600 0.75000000 1.0
Sn Sn13 1 0.60200400 0.60200400 0.25000000 1.0
Sn Sn14 1 0.00000000 0.60200400 0.75000000 1.0
Sn Sn15 1 0.00000000 0.39799600 0.25000000 1.0
Sn Sn16 1 0.60200400 0.00000000 0.75000000 1.0
Sn Sn17 1 0.39799600 0.00000000 0.25000000 1.0
|
[
[
4.343818499999999,
5.639403564056496,
5.375672805692777
],
[
1.4479394999999995,
1.8357674473145158,
7.571703147346596
],
[
4.343818499999999,
1.835767447314516,
1.059880824322956
],
[
1.4479394999999993,
5.639403564056496,
3.2559111487164194
],
[
4.3438184999999985,
7.475171011371012,
2.1960303160630126
],
[
1.4479394999999993,
7.475171011371012,
-2.196030349984268
],
[
5.791758,
2.4917236704570036,
4.3157919843464585
],
[
5.791758,
4.983447340914008,
-1.1307083063221887e-8
],
[
2.895878999999999,
4.983447340914008,
-1.1307083986460261e-8
],
[
2.8958789999999994,
2.4917236704570036,
4.315791984346457
],
[
0,
0,
0
],
[
2.8958789999999994,
4.478930757689967e-33,
1.7732144740340189e-16
],
[
4.343818499999999,
2.9750881618416174,
6.9139160243976985
],
[
1.4479394999999997,
4.500082849529394,
6.033459928641675
],
[
4.343818499999999,
4.500082849529394,
2.598124030937596
],
[
1.4479394999999995,
2.9750881618416174,
1.717667942101779
],
[
4.3438184999999985,
7.475171011371012,
-0.8804561092565475
],
[
1.4479394999999993,
7.475171011371012,
0.8804560753352932
]
] |
[
[
5.791758,
0,
3.5464289480680377e-16
],
[
-4.577222126077297e-16,
7.475171011371012,
-4.315792006960627
],
[
0,
0,
8.63158398
]
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
27,
27,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.399763
| 0
| 0
| 193
| 193
|
[
"Co",
"Hf",
"Sn"
] |
mp-1185928
|
mp-1185928
|
MgPb2
|
# generated using pymatgen
data_MgPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76913429
_cell_length_b 6.76913429
_cell_length_c 7.90281258
_cell_angle_alpha 74.01839509
_cell_angle_beta 74.01839509
_cell_angle_gamma 29.85423060
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPb2
_chemical_formula_sum 'Mg2 Pb4'
_cell_volume 172.78682329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47126200 0.47126200 0.80294100 1
Mg Mg1 1 0.52873800 0.52873800 0.19705900 1
Pb Pb2 1 0.17644200 0.17644200 0.87311700 1
Pb Pb3 1 0.86683400 0.86683400 0.53181500 1
Pb Pb4 1 0.13316600 0.13316600 0.46818500 1
Pb Pb5 1 0.82355800 0.82355800 0.12688300 1
|
# generated using pymatgen
data_MgPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.08141000
_cell_length_b 3.48732400
_cell_length_c 7.90281258
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.55552372
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPb2
_chemical_formula_sum 'Mg4 Pb8'
_cell_volume 345.57364652
_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 0.97126200 0.50000000 0.19705900 1.0
Mg Mg1 1 0.52873800 0.00000000 0.80294100 1.0
Mg Mg2 1 0.47126200 0.00000000 0.19705900 1.0
Mg Mg3 1 0.02873800 0.50000000 0.80294100 1.0
Pb Pb4 1 0.67644200 0.50000000 0.12688300 1.0
Pb Pb5 1 0.86683400 0.00000000 0.46818500 1.0
Pb Pb6 1 0.63316600 0.50000000 0.53181500 1.0
Pb Pb7 1 0.82355800 0.00000000 0.87311700 1.0
Pb Pb8 1 0.17644200 0.00000000 0.12688300 1.0
Pb Pb9 1 0.36683400 0.50000000 0.46818500 1.0
Pb Pb10 1 0.13316600 0.00000000 0.53181500 1.0
Pb Pb11 1 0.32355800 0.50000000 0.87311700 1.0
|
[
[
1.7436619992714855,
0.3603488788763994,
6.238372081913686
],
[
-4.460523345845985e-16,
5.909205002333141,
-0.19929660755942957
],
[
1.7436619992714852,
4.0571286293927935,
5.694025910554809
],
[
-5.294817872639285e-16,
1.6697828242902981,
3.706461441411858
],
[
1.7436619992714852,
4.599771056919241,
2.332614032942398
],
[
-2.016791448602425e-16,
2.212425251816746,
0.3450495637994476
]
] |
[
[
3.4873239985429714,
0,
2.1353700862026994e-16
],
[
-1.7436619992714861,
6.269553881209541,
-1.863737105645745
],
[
0,
0,
7.90281258
]
] |
[
12,
12,
82,
82,
82,
82
] |
[
1,
1,
1
] | 0.004727
| 0
| 0.03294
| 12
| 12
|
[
"Mg",
"Pb"
] |
mp-1077788
|
mp-1077788
|
BPt2
|
# generated using pymatgen
data_BPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95169624
_cell_length_b 2.95169624
_cell_length_c 10.39090300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000543
_symmetry_Int_Tables_number 1
_chemical_formula_structural BPt2
_chemical_formula_sum 'B2 Pt4'
_cell_volume 78.40201479
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.33333300 0.66666700 0.25000000 1
B B1 1 0.66666700 0.33333300 0.75000000 1
Pt Pt2 1 0.33333300 0.66666700 0.88379100 1
Pt Pt3 1 0.66666700 0.33333300 0.11620900 1
Pt Pt4 1 0.66666700 0.33333300 0.38379100 1
Pt Pt5 1 0.33333300 0.66666700 0.61620900 1
|
# generated using pymatgen
data_BPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95169624
_cell_length_b 2.95169624
_cell_length_c 10.39090300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BPt2
_chemical_formula_sum 'B2 Pt4'
_cell_volume 78.40201896
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.33333333 0.66666667 0.25000000 1.0
B B1 1 0.66666667 0.33333333 0.75000000 1.0
Pt Pt2 1 0.33333333 0.66666667 0.88379100 1.0
Pt Pt3 1 0.66666667 0.33333333 0.11620900 1.0
Pt Pt4 1 0.66666667 0.33333333 0.38379100 1.0
Pt Pt5 1 0.33333333 0.66666667 0.61620900 1.0
|
[
[
1.4758479988706175,
0.8520813326763622,
7.79317725
],
[
-1.8324956358788524e-16,
1.7041626653527246,
2.5977257500000004
],
[
1.4758479988706175,
0.8520813326763622,
1.2075164467270019
],
[
-1.8324956358788524e-16,
1.7041626653527246,
9.183386553273
],
[
-1.8324956358788524e-16,
1.7041626653527246,
6.402967946727
],
[
1.4758479988706175,
0.8520813326763622,
3.9879350532730005
]
] |
[
[
2.9516959977412354,
0,
8.361474244617416e-16
],
[
-1.475847998870618,
2.5562439980290868,
1.8073926761856388e-16
],
[
0,
0,
10.390903
]
] |
[
5,
5,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.175723
| 0
| 0
| 194
| 194
|
[
"B",
"Pt"
] |
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