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-1218107
|
mp-1218107
|
SrPrCoRuO6
|
# generated using pymatgen
data_SrPrCoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66262900
_cell_length_b 5.61239600
_cell_length_c 9.70411899
_cell_angle_alpha 54.77886112
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPrCoRuO6
_chemical_formula_sum 'Sr2 Pr2 Co2 Ru2 O12'
_cell_volume 251.94661492
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21539200 0.24553700 0.24935400 1
Sr Sr1 1 0.78460800 0.24553700 0.74935400 1
Pr Pr2 1 0.29767300 0.75859300 0.75181900 1
Pr Pr3 1 0.70232700 0.75859300 0.25181900 1
Co Co4 1 0.75409500 0.50016600 0.00016700 1
Co Co5 1 0.24590500 0.50016600 0.50016700 1
Ru Ru6 1 0.75192800 0.00061700 0.49977000 1
Ru Ru7 1 0.24807200 0.00061700 0.99977000 1
O O8 1 0.76230600 0.32808400 0.25703600 1
O O9 1 0.23769400 0.32808400 0.75703600 1
O O10 1 0.72933600 0.69258700 0.74313900 1
O O11 1 0.27066400 0.69258700 0.24313900 1
O O12 1 0.03876200 0.15462100 0.54318800 1
O O13 1 0.96123800 0.15462100 0.04318800 1
O O14 1 0.47461900 0.82508900 0.46197700 1
O O15 1 0.52538100 0.82508900 0.96197700 1
O O16 1 0.95045600 0.75548000 0.45760700 1
O O17 1 0.04954400 0.75548000 0.95760700 1
O O18 1 0.53695200 0.23922500 0.53594200 1
O O19 1 0.46304800 0.23922500 0.03594200 1
|
# generated using pymatgen
data_SrPrCoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61239600
_cell_length_b 5.66262900
_cell_length_c 9.70411899
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.22113888
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPrCoRuO6
_chemical_formula_sum 'Sr2 Pr2 Co2 Ru2 O12'
_cell_volume 251.94661505
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75446300 0.78460800 0.24935400 1.0
Sr Sr1 1 0.75446300 0.21539200 0.74935400 1.0
Pr Pr2 1 0.24140700 0.70232700 0.75181900 1.0
Pr Pr3 1 0.24140700 0.29767300 0.25181900 1.0
Co Co4 1 0.49983400 0.24590500 0.00016700 1.0
Co Co5 1 0.49983400 0.75409500 0.50016700 1.0
Ru Ru6 1 0.99938300 0.24807200 0.49977000 1.0
Ru Ru7 1 0.99938300 0.75192800 0.99977000 1.0
O O8 1 0.67191600 0.23769400 0.25703600 1.0
O O9 1 0.67191600 0.76230600 0.75703600 1.0
O O10 1 0.30741300 0.27066400 0.74313900 1.0
O O11 1 0.30741300 0.72933600 0.24313900 1.0
O O12 1 0.84537900 0.96123800 0.54318800 1.0
O O13 1 0.84537900 0.03876200 0.04318800 1.0
O O14 1 0.17491100 0.52538100 0.46197700 1.0
O O15 1 0.17491100 0.47461900 0.96197700 1.0
O O16 1 0.24452000 0.04954400 0.45760700 1.0
O O17 1 0.24452000 0.95045600 0.95760700 1.0
O O18 1 0.76077500 0.46304800 0.53594200 1.0
O O19 1 0.76077500 0.53695200 0.03594200 1.0
|
[
[
2.7775188199527396,
1.219684985568,
5.956339868535735
],
[
5.583711314818013,
4.442944014431999,
1.9980870942953814
],
[
2.864628647378348,
1.6856117623170002,
1.9731595478539565
],
[
0.05843615251307345,
3.9770172376829995,
5.93141232209431
],
[
2.8080614190668522,
4.270160215754999,
7.931860849233649
],
[
0.0018689242015809654,
1.3924687842449999,
3.962491067155804
],
[
2.8083644878562977,
4.2578892987120005,
3.9711974375478323
],
[
0.0021719929910264057,
1.4047397012879999,
0.0018276554699860055
],
[
3.2839187051911365,
4.316656062474,
5.896442948558268
],
[
0.47772621032586327,
1.345972937526,
1.927073166480422
],
[
2.4454620620353307,
4.129959184344,
2.0411410267954477
],
[
5.251654556900605,
1.5326698156560001,
6.010510808873293
],
[
3.9163727572988822,
0.21949482529799993,
3.629190663318902
],
[
1.1101802624336092,
5.443134174701999,
7.587443437559255
],
[
1.6111249094619888,
2.6875913133509997,
4.268434585589863
],
[
4.417317404327261,
2.9750376866489994,
0.31018181134951106
],
[
1.1959262803067128,
5.382079708823999,
4.302255871038165
],
[
4.002118775171986,
0.28054929117599997,
0.34400309679780977
],
[
4.350535635334459,
3.040559966808,
3.6874942058542755
],
[
1.544343140469185,
2.6220690331919996,
7.645746980094629
]
] |
[
[
5.612384989730546,
0,
0.011117007837491246
],
[
-3.4673602398044887e-16,
5.662629,
3.4673602398044887e-16
],
[
0,
0,
7.927622556318199
]
] |
[
38,
38,
59,
59,
27,
27,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.335681
| 0
| 0.056269
| 7
| 7
|
[
"Co",
"O",
"Pr",
"Ru",
"Sr"
] |
mp-1030274
|
mp-1030274
|
Te3Mo2S
|
# generated using pymatgen
data_Te3Mo2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45176956
_cell_length_b 3.45176956
_cell_length_c 39.55331300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999157
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3Mo2S
_chemical_formula_sum 'Te6 Mo4 S2'
_cell_volume 408.12868857
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333300 0.66666700 0.70459900 1
Te Te1 1 0.66666700 0.33333300 0.04728000 1
Te Te2 1 0.66666700 0.33333300 0.42249000 1
Te Te3 1 0.66666700 0.33333300 0.14080300 1
Te Te4 1 0.66666700 0.33333300 0.51605000 1
Te Te5 1 0.33333300 0.66666700 0.61106600 1
Mo Mo6 1 0.33333300 0.66666700 0.09404500 1
Mo Mo7 1 0.33333300 0.66666700 0.46925100 1
Mo Mo8 1 0.66666700 0.33333300 0.28179400 1
Mo Mo9 1 0.66666700 0.33333300 0.65785100 1
S S10 1 0.33333300 0.66666700 0.31943700 1
S S11 1 0.33333300 0.66666700 0.24408200 1
|
# generated using pymatgen
data_Te3Mo2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45176956
_cell_length_b 3.45176956
_cell_length_c 39.55331300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3Mo2S
_chemical_formula_sum 'Te6 Mo4 S2'
_cell_volume 408.12865388
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333333 0.66666667 0.70459900 1.0
Te Te1 1 0.66666667 0.33333333 0.04728000 1.0
Te Te2 1 0.66666667 0.33333333 0.42249000 1.0
Te Te3 1 0.66666667 0.33333333 0.14080300 1.0
Te Te4 1 0.66666667 0.33333333 0.51605000 1.0
Te Te5 1 0.33333333 0.66666667 0.61106600 1.0
Mo Mo6 1 0.33333333 0.66666667 0.09404500 1.0
Mo Mo7 1 0.33333333 0.66666667 0.46925100 1.0
Mo Mo8 1 0.66666667 0.33333333 0.28179400 1.0
Mo Mo9 1 0.66666667 0.33333333 0.65785100 1.0
S S10 1 0.33333333 0.66666667 0.31943700 1.0
S S11 1 0.33333333 0.66666667 0.24408200 1.0
|
[
[
1.7258849999112078,
0.9964400000013431,
11.684088213513002
],
[
8.344521370246951e-16,
1.9928800000026865,
37.683232361360005
],
[
8.344521370246951e-16,
1.9928800000026865,
22.842433790630004
],
[
8.344521370246951e-16,
1.9928800000026865,
33.984087869661
],
[
8.344521370246951e-16,
1.9928800000026865,
19.14182582635
],
[
1.7258849999112078,
0.9964400000013431,
15.383628238342002
],
[
1.7258849999112078,
0.9964400000013431,
35.833521678915
],
[
1.7258849999112078,
0.9964400000013431,
20.992881321437007
],
[
8.344521370246951e-16,
1.9928800000026865,
28.407426716478003
],
[
8.344521370246951e-16,
1.9928800000026865,
13.533126489637002
],
[
1.7258849999112078,
0.9964400000013431,
26.918521355219003
],
[
1.7258849999112078,
0.9964400000013431,
29.899061256334
]
] |
[
[
3.4517699998224147,
0,
9.778068599864124e-16
],
[
-1.7258849999112063,
2.9893200000040294,
2.113599271524134e-16
],
[
0,
0,
39.553313
]
] |
[
52,
52,
52,
52,
52,
52,
42,
42,
42,
42,
16,
16
] |
[
1,
1,
1
] | -0.658394
| 0.3323
| 0.059528
| 156
| 156
|
[
"Mo",
"S",
"Te"
] |
mp-31154
|
mp-31154
|
Ca5Hg3
|
# generated using pymatgen
data_Ca5Hg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43310623
_cell_length_b 9.43310623
_cell_length_c 9.43310623
_cell_angle_alpha 128.15090267
_cell_angle_beta 128.15090267
_cell_angle_gamma 76.38069906
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Hg3
_chemical_formula_sum 'Ca10 Hg6'
_cell_volume 504.38248823
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Ca Ca2 1 0.31203100 0.81203100 0.82886400 1
Ca Ca3 1 0.81203100 0.98316700 0.50000000 1
Ca Ca4 1 0.48316700 0.31203100 0.50000000 1
Ca Ca5 1 0.18796900 0.01683300 0.50000000 1
Ca Ca6 1 0.51683300 0.68796900 0.50000000 1
Ca Ca7 1 0.01683300 0.51683300 0.82886400 1
Ca Ca8 1 0.68796900 0.18796900 0.17113600 1
Ca Ca9 1 0.98316700 0.48316700 0.17113600 1
Hg Hg10 1 0.75000000 0.75000000 0.00000000 1
Hg Hg11 1 0.25000000 0.25000000 0.00000000 1
Hg Hg12 1 0.36535700 0.86535700 0.23071300 1
Hg Hg13 1 0.86535700 0.63464300 0.50000000 1
Hg Hg14 1 0.13464300 0.36535700 0.50000000 1
Hg Hg15 1 0.63464300 0.13464300 0.76928700 1
|
# generated using pymatgen
data_Ca5Hg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24806600
_cell_length_b 8.24806600
_cell_length_c 14.82810801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Hg3
_chemical_formula_sum 'Ca20 Hg12'
_cell_volume 1008.76497738
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.16443200 0.66443200 0.35240100 1.0
Ca Ca3 1 0.66443200 0.83556800 0.35240100 1.0
Ca Ca4 1 0.33556800 0.16443200 0.35240100 1.0
Ca Ca5 1 0.83556800 0.66443200 0.14759900 1.0
Ca Ca6 1 0.16443200 0.33556800 0.14759900 1.0
Ca Ca7 1 0.66443200 0.16443200 0.14759900 1.0
Ca Ca8 1 0.33556800 0.83556800 0.14759900 1.0
Ca Ca9 1 0.83556800 0.33556800 0.35240100 1.0
Ca Ca10 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca11 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca12 1 0.66443200 0.16443200 0.85240100 1.0
Ca Ca13 1 0.16443200 0.33556800 0.85240100 1.0
Ca Ca14 1 0.83556800 0.66443200 0.85240100 1.0
Ca Ca15 1 0.33556800 0.16443200 0.64759900 1.0
Ca Ca16 1 0.66443200 0.83556800 0.64759900 1.0
Ca Ca17 1 0.16443200 0.66443200 0.64759900 1.0
Ca Ca18 1 0.83556800 0.33556800 0.64759900 1.0
Ca Ca19 1 0.33556800 0.83556800 0.85240100 1.0
Hg Hg20 1 0.50000000 0.50000000 0.25000000 1.0
Hg Hg21 1 0.00000000 0.00000000 0.25000000 1.0
Hg Hg22 1 0.36535650 0.86535650 0.50000000 1.0
Hg Hg23 1 0.86535650 0.63464350 0.50000000 1.0
Hg Hg24 1 0.13464350 0.36535650 0.50000000 1.0
Hg Hg25 1 0.13464350 0.63464350 0.00000000 1.0
Hg Hg26 1 0.00000000 0.00000000 0.75000000 1.0
Hg Hg27 1 0.50000000 0.50000000 0.75000000 1.0
Hg Hg28 1 0.86535650 0.36535650 0.00000000 1.0
Hg Hg29 1 0.36535650 0.13464350 0.00000000 1.0
Hg Hg30 1 0.63464350 0.86535650 0.00000000 1.0
Hg Hg31 1 0.63464350 0.13464350 0.50000000 1.0
|
[
[
2.8326016957942355,
3.6039975825925166,
-3.6059486200211994
],
[
0,
0,
0
],
[
1.4677409056116877,
3.4826653999769572,
-0.08280903779804807
],
[
5.4767528932076575,
2.2491179393878507,
-1.268675725015964
],
[
1.860807209170947,
7.086662982569474,
-2.5028909707253932
],
[
0.18845049838081288,
4.958877225797183,
3.489884714973563
],
[
3.804396182417524,
0.12133218261555975,
4.724099960682993
],
[
-0.2046158051784454,
1.3548796432046653,
5.909966647900909
],
[
4.197462485976784,
3.7253297652080772,
2.3040180277556477
],
[
5.869819196766916,
5.853115521980367,
-3.6887576579433086
],
[
4.2489025436913535,
5.405996373888776,
-0.6923698150317996
],
[
1.4163008478971177,
1.8019987912962583,
2.9135788049894003
],
[
2.474230281989794,
0.9705133010211732,
-1.802968482936616
],
[
5.778855529267505,
2.633491489566508,
4.995214779877995
],
[
-0.11365213767903362,
4.574503675618526,
-2.7740057899203956
],
[
3.1909731095986764,
6.237481864163859,
4.024177472894216
]
] |
[
[
7.418067627453833,
0,
-3.6059486203836664
],
[
-1.7528642358653606,
7.207995165185034,
-3.605948619658733
],
[
0,
0,
9.43310623
]
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
80,
80,
80,
80,
80,
80
] |
[
1,
1,
1
] | -0.435396
| 0
| 0.009827
| 140
| 140
|
[
"Ca",
"Hg"
] |
mp-1103607
|
mp-1103607
|
BiPtSe
|
# generated using pymatgen
data_BiPtSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55415200
_cell_length_b 6.55415200
_cell_length_c 6.55415200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPtSe
_chemical_formula_sum 'Bi4 Pt4 Se4'
_cell_volume 281.54610736
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.12737700 0.62737700 0.87262300 1
Bi Bi1 1 0.62737700 0.87262300 0.12737700 1
Bi Bi2 1 0.87262300 0.12737700 0.62737700 1
Bi Bi3 1 0.37262300 0.37262300 0.37262300 1
Pt Pt4 1 0.48959300 0.98959300 0.51040700 1
Pt Pt5 1 0.98959300 0.51040700 0.48959300 1
Pt Pt6 1 0.51040700 0.48959300 0.98959300 1
Pt Pt7 1 0.01040700 0.01040700 0.01040700 1
Se Se8 1 0.87758800 0.37758800 0.12241200 1
Se Se9 1 0.37758800 0.12241200 0.87758800 1
Se Se10 1 0.12241200 0.87758800 0.37758800 1
Se Se11 1 0.62241200 0.62241200 0.62241200 1
|
# generated using pymatgen
data_BiPtSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55415200
_cell_length_b 6.55415200
_cell_length_c 6.55415200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPtSe
_chemical_formula_sum 'Bi4 Pt4 Se4'
_cell_volume 281.54610736
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.12737700 0.62737700 0.87262300 1.0
Bi Bi1 1 0.62737700 0.87262300 0.12737700 1.0
Bi Bi2 1 0.87262300 0.12737700 0.62737700 1.0
Bi Bi3 1 0.37262300 0.37262300 0.37262300 1.0
Pt Pt4 1 0.48959300 0.98959300 0.51040700 1.0
Pt Pt5 1 0.98959300 0.51040700 0.48959300 1.0
Pt Pt6 1 0.51040700 0.48959300 0.98959300 1.0
Pt Pt7 1 0.01040700 0.01040700 0.01040700 1.0
Se Se8 1 0.87758800 0.37758800 0.12241200 1.0
Se Se9 1 0.37758800 0.12241200 0.87758800 1.0
Se Se10 1 0.12241200 0.87758800 0.37758800 1.0
Se Se11 1 0.62241200 0.62241200 0.62241200 1.0
|
[
[
0.8348482193039998,
4.111924219304,
5.719303780696
],
[
4.111924219304,
5.719303780696,
0.8348482193040005
],
[
5.719303780696,
0.834848219304,
4.111924219304
],
[
2.4422277806959998,
2.4422277806959998,
2.442227780696
],
[
3.2088669401359997,
6.485942940136,
3.345285059864001
],
[
6.485942940136,
3.3452850598640005,
3.2088669401360006
],
[
3.3452850598640005,
3.208866940136,
6.485942940136
],
[
0.068209059864,
0.068209059864,
0.06820905986400001
],
[
5.7518451453760004,
2.474769145376,
0.8023068546240005
],
[
2.474769145376,
0.8023068546240001,
5.7518451453760004
],
[
0.8023068546239998,
5.7518451453760004,
2.4747691453760003
],
[
4.079382854624,
4.079382854624,
4.079382854624001
]
] |
[
[
6.554152,
0,
4.013260633962612e-16
],
[
-4.013260633962612e-16,
6.554152,
4.013260633962612e-16
],
[
0,
0,
6.554152
]
] |
[
83,
83,
83,
83,
78,
78,
78,
78,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.50096
| 0
| 0
| 198
| 198
|
[
"Bi",
"Pt",
"Se"
] |
mvc-10314
|
mvc-10314
|
CaHo(FeO3)2
|
# generated using pymatgen
data_CaHo(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33584000
_cell_length_b 5.56066500
_cell_length_c 7.63754600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHo(FeO3)2
_chemical_formula_sum 'Ca2 Ho2 Fe4 O12'
_cell_volume 226.61224294
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48922700 0.19794000 0.00000000 1
Ca Ca1 1 0.98922700 0.80206000 0.50000000 1
Ho Ho2 1 0.01794100 0.68235000 0.00000000 1
Ho Ho3 1 0.51794100 0.31765000 0.50000000 1
Fe Fe4 1 0.00099700 0.24432300 0.74965400 1
Fe Fe5 1 0.00099700 0.24432300 0.25034600 1
Fe Fe6 1 0.50099700 0.75567700 0.24965400 1
Fe Fe7 1 0.50099700 0.75567700 0.75034600 1
O O8 1 0.10794100 0.22376100 0.50000000 1
O O9 1 0.19388600 0.94250100 0.80299100 1
O O10 1 0.19388600 0.94250100 0.19700900 1
O O11 1 0.28951700 0.45865800 0.79770500 1
O O12 1 0.28951700 0.45865800 0.20229500 1
O O13 1 0.41590700 0.71761000 0.50000000 1
O O14 1 0.60794100 0.77623900 0.00000000 1
O O15 1 0.69388600 0.05749900 0.30299100 1
O O16 1 0.69388600 0.05749900 0.69700900 1
O O17 1 0.78951700 0.54134200 0.70229500 1
O O18 1 0.78951700 0.54134200 0.29770500 1
O O19 1 0.91590700 0.28239000 0.00000000 1
|
# generated using pymatgen
data_CaHo(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33584000
_cell_length_b 5.56066500
_cell_length_c 7.63754600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHo(FeO3)2
_chemical_formula_sum 'Ca2 Ho2 Fe4 O12'
_cell_volume 226.61224294
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48922700 0.19794000 0.00000000 1.0
Ca Ca1 1 0.98922700 0.80206000 0.50000000 1.0
Ho Ho2 1 0.01794100 0.68235000 0.00000000 1.0
Ho Ho3 1 0.51794100 0.31765000 0.50000000 1.0
Fe Fe4 1 0.00099700 0.24432300 0.25034600 1.0
Fe Fe5 1 0.00099700 0.24432300 0.74965400 1.0
Fe Fe6 1 0.50099700 0.75567700 0.75034600 1.0
Fe Fe7 1 0.50099700 0.75567700 0.24965400 1.0
O O8 1 0.10794100 0.22376100 0.50000000 1.0
O O9 1 0.19388600 0.94250100 0.19700900 1.0
O O10 1 0.19388600 0.94250100 0.80299100 1.0
O O11 1 0.28951700 0.45865800 0.20229500 1.0
O O12 1 0.28951700 0.45865800 0.79770500 1.0
O O13 1 0.41590700 0.71761000 0.50000000 1.0
O O14 1 0.60794100 0.77623900 0.00000000 1.0
O O15 1 0.69388600 0.05749900 0.69700900 1.0
O O16 1 0.69388600 0.05749900 0.30299100 1.0
O O17 1 0.78951700 0.54134200 0.29770500 1.0
O O18 1 0.78951700 0.54134200 0.70229500 1.0
O O19 1 0.91590700 0.28239000 0.00000000 1.0
|
[
[
2.61043699568,
1.1006780301,
2.2724025687945625e-16
],
[
5.27835699568,
4.4599869699,
3.8187730000000006
],
[
0.09573030543999976,
3.7943197627500003,
2.3819686822659136e-16
],
[
2.76365030544,
1.76634523725,
3.8187730000000006
],
[
0.0053198324799999175,
1.358598354795,
5.725516909084001
],
[
0.0053198324799999175,
1.358598354795,
1.9120290909160003
],
[
2.6732398324799997,
4.202066645205,
1.9067439090840004
],
[
2.6732398324799997,
4.202066645205,
5.730802090916001
],
[
0.5759559054399999,
1.244259961065,
3.818773
],
[
1.0345446742399997,
5.2409323231650005,
6.132880700086001
],
[
1.0345446742399997,
5.2409323231650005,
1.5046652999140004
],
[
1.54481638928,
2.55044348757,
6.09250863193
],
[
1.54481638928,
2.55044348757,
1.5450373680700002
],
[
2.2192132068799997,
3.99038881065,
3.8187730000000006
],
[
3.2438759054399995,
4.316405038935001,
4.629336929591786e-16
],
[
3.7024646742400003,
0.319732676835,
2.3141077000860006
],
[
3.7024646742400003,
0.319732676835,
5.323438299914001
],
[
4.21273638928,
3.0102215124300002,
5.363810368070001
],
[
4.21273638928,
3.0102215124300002,
2.2737356319300006
],
[
4.887133206880001,
1.57027618935,
3.954022873938556e-16
]
] |
[
[
5.33584,
0,
3.2672596883812067e-16
],
[
-3.4049252966903585e-16,
5.560665,
3.4049252966903585e-16
],
[
0,
0,
7.637546
]
] |
[
20,
20,
67,
67,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.552275
| 0
| 0
| 31
| 31
|
[
"Ca",
"Fe",
"Ho",
"O"
] |
mp-3822
|
mp-3822
|
SrCO3
|
# generated using pymatgen
data_SrCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16318600
_cell_length_b 6.13691100
_cell_length_c 8.51126900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCO3
_chemical_formula_sum 'Sr4 C4 O12'
_cell_volume 269.68817983
_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 0.25000000 0.25612600 0.41613400 1
Sr Sr1 1 0.75000000 0.74387400 0.58386600 1
Sr Sr2 1 0.25000000 0.75612600 0.08386600 1
Sr Sr3 1 0.75000000 0.24387400 0.91613400 1
C C4 1 0.25000000 0.41718300 0.75821900 1
C C5 1 0.75000000 0.58281700 0.24178100 1
C C6 1 0.25000000 0.91718300 0.74178100 1
C C7 1 0.75000000 0.08281700 0.25821900 1
O O8 1 0.03195500 0.91598400 0.81856600 1
O O9 1 0.53195500 0.08401600 0.18143400 1
O O10 1 0.46804500 0.41598400 0.68143400 1
O O11 1 0.96804500 0.58401600 0.31856600 1
O O12 1 0.75000000 0.09144400 0.41062700 1
O O13 1 0.25000000 0.90855600 0.58937300 1
O O14 1 0.75000000 0.59144400 0.08937300 1
O O15 1 0.25000000 0.40855600 0.91062700 1
O O16 1 0.96804500 0.08401600 0.18143400 1
O O17 1 0.46804500 0.91598400 0.81856600 1
O O18 1 0.53195500 0.58401600 0.31856600 1
O O19 1 0.03195500 0.41598400 0.68143400 1
|
# generated using pymatgen
data_SrCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16318600
_cell_length_b 6.13691100
_cell_length_c 8.51126900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCO3
_chemical_formula_sum 'Sr4 C4 O12'
_cell_volume 269.68817983
_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 0.25000000 0.75612600 0.91613400 1.0
Sr Sr1 1 0.75000000 0.24387400 0.08386600 1.0
Sr Sr2 1 0.25000000 0.25612600 0.58386600 1.0
Sr Sr3 1 0.75000000 0.74387400 0.41613400 1.0
C C4 1 0.25000000 0.91718300 0.25821900 1.0
C C5 1 0.75000000 0.08281700 0.74178100 1.0
C C6 1 0.25000000 0.41718300 0.24178100 1.0
C C7 1 0.75000000 0.58281700 0.75821900 1.0
O O8 1 0.46804500 0.41598400 0.31856600 1.0
O O9 1 0.96804500 0.58401600 0.68143400 1.0
O O10 1 0.03195500 0.91598400 0.18143400 1.0
O O11 1 0.53195500 0.08401600 0.81856600 1.0
O O12 1 0.75000000 0.59144400 0.91062700 1.0
O O13 1 0.25000000 0.40855600 0.08937300 1.0
O O14 1 0.75000000 0.09144400 0.58937300 1.0
O O15 1 0.25000000 0.90855600 0.41062700 1.0
O O16 1 0.53195500 0.58401600 0.68143400 1.0
O O17 1 0.03195500 0.41598400 0.31856600 1.0
O O18 1 0.96804500 0.08401600 0.81856600 1.0
O O19 1 0.46804500 0.91598400 0.18143400 1.0
|
[
[
1.2907965,
1.571822466786,
3.5418284140460004
],
[
3.8723894999999993,
4.565088533214,
4.9694405859540005
],
[
1.2907964999999997,
4.640277966785999,
0.7138060859540004
],
[
3.8723894999999997,
1.4966330332139999,
7.797462914046001
],
[
1.2907964999999997,
2.560214941713,
6.453405869911
],
[
3.8723894999999997,
3.5766960582869998,
2.0578631300890007
],
[
1.2907964999999995,
5.628670441712999,
6.313497630089001
],
[
3.8723894999999997,
0.508240558287,
2.197771369911
],
[
0.16498960862999965,
5.621312285424,
6.967035420254001
],
[
2.7465826086299994,
0.5155987145759999,
1.5442335797460003
],
[
2.41660339137,
2.552856785424,
5.799868079746
],
[
4.99819639137,
3.5840542145759997,
2.711400920254001
],
[
3.8723894999999997,
0.561183689484,
3.4949568556630006
],
[
1.2907964999999995,
5.575727310516,
5.016312144337001
],
[
3.8723894999999993,
3.6296391894839997,
0.7606776443370005
],
[
1.2907964999999997,
2.5072718105159995,
7.750591355663
],
[
4.99819639137,
0.5155987145759999,
1.5442335797460005
],
[
2.4166033913699994,
5.621312285424,
6.967035420254001
],
[
2.7465826086299994,
3.5840542145759997,
2.711400920254001
],
[
0.1649896086299998,
2.552856785424,
5.799868079746
]
] |
[
[
5.163186,
0,
3.161539604151213e-16
],
[
-3.757774206401091e-16,
6.136911,
3.757774206401091e-16
],
[
0,
0,
8.511269
]
] |
[
38,
38,
38,
38,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.70039
| 4.4424
| 0
| 62
| 62
|
[
"Sr",
"C",
"O"
] |
mp-1188177
|
mp-1188177
|
H2
|
# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69733700
_cell_length_b 4.95513100
_cell_length_c 5.47736500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_chemical_formula_sum H16
_cell_volume 127.49071057
_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
H H0 1 0.51555000 0.37663500 0.75000000 1
H H1 1 0.98445000 0.87663500 0.75000000 1
H H2 1 0.48445000 0.62336500 0.25000000 1
H H3 1 0.01555000 0.12336500 0.25000000 1
H H4 1 0.45721700 0.51621100 0.75000000 1
H H5 1 0.04278300 0.01621100 0.75000000 1
H H6 1 0.54278300 0.48378900 0.25000000 1
H H7 1 0.95721700 0.98378900 0.25000000 1
H H8 1 0.94681600 0.47123800 0.95646900 1
H H9 1 0.55318400 0.97123800 0.54353100 1
H H10 1 0.05318400 0.52876200 0.45646900 1
H H11 1 0.44681600 0.02876200 0.04353100 1
H H12 1 0.05318400 0.52876200 0.04353100 1
H H13 1 0.44681600 0.02876200 0.45646900 1
H H14 1 0.94681600 0.47123800 0.54353100 1
H H15 1 0.55318400 0.97123800 0.95646900 1
|
# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69733700
_cell_length_b 4.95513100
_cell_length_c 5.47736500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_chemical_formula_sum H16
_cell_volume 127.49071057
_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
H H0 1 0.51555000 0.37663500 0.75000000 1.0
H H1 1 0.98445000 0.87663500 0.75000000 1.0
H H2 1 0.48445000 0.62336500 0.25000000 1.0
H H3 1 0.01555000 0.12336500 0.25000000 1.0
H H4 1 0.45721700 0.51621100 0.75000000 1.0
H H5 1 0.04278300 0.01621100 0.75000000 1.0
H H6 1 0.54278300 0.48378900 0.25000000 1.0
H H7 1 0.95721700 0.98378900 0.25000000 1.0
H H8 1 0.94681600 0.47123800 0.95646900 1.0
H H9 1 0.55318400 0.97123800 0.54353100 1.0
H H10 1 0.05318400 0.52876200 0.45646900 1.0
H H11 1 0.44681600 0.02876200 0.04353100 1.0
H H12 1 0.05318400 0.52876200 0.04353100 1.0
H H13 1 0.44681600 0.02876200 0.45646900 1.0
H H14 1 0.94681600 0.47123800 0.54353100 1.0
H H15 1 0.55318400 0.97123800 0.95646900 1.0
|
[
[
2.42171209035,
1.8662757641849999,
4.10802375
],
[
4.62429340965,
4.343841264185,
4.10802375
],
[
2.27562490965,
3.0888552358149997,
1.3693412500000002
],
[
0.07304359034999995,
0.611289735815,
1.36934125
],
[
2.147702331129,
2.5578931286409996,
4.10802375
],
[
0.20096616887100002,
0.08032762864099999,
4.10802375
],
[
2.549634668871,
2.397237871359,
1.3693412500000002
],
[
4.496370831129,
4.8748033713589995,
1.3693412500000006
],
[
4.447513828992,
2.3350460221779996,
5.238929824185
],
[
2.5984916710079995,
4.812611522178,
2.977117675815
],
[
0.24982317100799986,
2.6200849778219997,
2.500247324185
],
[
2.098845328992,
0.142519477822,
0.23843517581500012
],
[
0.24982317100799986,
2.6200849778219997,
0.23843517581500018
],
[
2.098845328992,
0.142519477822,
2.500247324185
],
[
4.447513828992,
2.3350460221779996,
2.977117675815
],
[
2.5984916710079995,
4.812611522178,
5.238929824185
]
] |
[
[
4.697337,
0,
2.8762893607832153e-16
],
[
-3.0341426592529115e-16,
4.955131,
3.0341426592529115e-16
],
[
0,
0,
5.477365
]
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | 0.035319
| 7.3968
| 0.035319
| 62
| 62
|
[
"H"
] |
mp-1113304
|
mp-1113304
|
Cs2HgBiF6
|
# generated using pymatgen
data_Cs2HgBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92489611
_cell_length_b 6.92489611
_cell_length_c 6.92489611
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2HgBiF6
_chemical_formula_sum 'Cs2 Hg1 Bi1 F6'
_cell_volume 234.81443410
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.76855900 0.23144100 0.23144100 1
F F5 1 0.23144100 0.23144100 0.76855900 1
F F6 1 0.23144100 0.76855900 0.76855900 1
F F7 1 0.23144100 0.76855900 0.23144100 1
F F8 1 0.76855900 0.23144100 0.76855900 1
F F9 1 0.76855900 0.76855900 0.23144100 1
|
# generated using pymatgen
data_Cs2HgBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.79328200
_cell_length_b 9.79328200
_cell_length_c 9.79328200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2HgBiF6
_chemical_formula_sum 'Cs8 Hg4 Bi4 F24'
_cell_volume 939.25773548
_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
Hg Hg8 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.23144100 0.00000000 1.0
F F17 1 0.73144100 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.76855900 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73144100 1.0
F F20 1 0.00000000 0.50000000 0.26855900 1.0
F F21 1 0.76855900 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.73144100 0.50000000 1.0
F F23 1 0.73144100 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.26855900 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23144100 1.0
F F26 1 0.00000000 0.00000000 0.76855900 1.0
F F27 1 0.76855900 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.23144100 0.50000000 1.0
F F29 1 0.23144100 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.76855900 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23144100 1.0
F F32 1 0.50000000 0.50000000 0.76855900 1.0
F F33 1 0.26855900 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.73144100 0.00000000 1.0
F F35 1 0.23144100 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.26855900 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73144100 1.0
F F38 1 0.50000000 0.00000000 0.26855900 1.0
F F39 1 0.26855900 0.50000000 0.00000000 1.0
|
[
[
1.9990453166093458,
1.4135384992736775,
3.462448054999999
],
[
5.997135949828038,
4.240615497821032,
10.387344164999998
],
[
3.9980906332186916,
2.8270769985473545,
6.924896109999998
],
[
0,
0,
0
],
[
2.9243674108521125,
4.345550941853113,
5.065152935594508
],
[
1.8506441884855345,
1.3086030552415968,
6.924896109999999
],
[
5.071813855585271,
1.3086030552415968,
8.784639284405488
],
[
2.9243674108521125,
4.345550941853113,
8.784639284405488
],
[
5.071813855585272,
1.3086030552415975,
5.065152935594509
],
[
6.1455370779518494,
4.345550941853112,
6.924896109999998
]
] |
[
[
5.9971359498280385,
0,
3.462448054999999
],
[
1.9990453166093447,
5.65415399709471,
3.4624480549999985
],
[
0,
0,
6.924896109999999
]
] |
[
55,
55,
80,
83,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.507801
| 0
| 0.07042
| 225
| 225
|
[
"Bi",
"Cs",
"F",
"Hg"
] |
mp-1221749
|
mp-1221749
|
Mn3FeP4
|
# generated using pymatgen
data_Mn3FeP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13255000
_cell_length_b 5.16150700
_cell_length_c 5.81082202
_cell_angle_alpha 89.99576998
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3FeP4
_chemical_formula_sum 'Mn3 Fe1 P4'
_cell_volume 93.95331421
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.00631300 0.19331400 1
Mn Mn1 1 0.00000000 0.49685100 0.70157100 1
Mn Mn2 1 0.00000000 0.99641000 0.80042900 1
Fe Fe3 1 0.50000000 0.50510000 0.30531500 1
P P4 1 0.50000000 0.68685800 0.93448400 1
P P5 1 0.50000000 0.18584800 0.56558300 1
P P6 1 0.00000000 0.31200700 0.07381800 1
P P7 1 0.00000000 0.81061300 0.42548600 1
|
# generated using pymatgen
data_Mn3FeP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16150700
_cell_length_b 3.13255000
_cell_length_c 5.81082202
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00423002
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3FeP4
_chemical_formula_sum 'Mn3 Fe1 P4'
_cell_volume 93.95331428
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99368700 0.50000000 0.19331400 1.0
Mn Mn1 1 0.50314900 0.00000000 0.70157100 1.0
Mn Mn2 1 0.00359000 0.00000000 0.80042900 1.0
Fe Fe3 1 0.49490000 0.50000000 0.30531500 1.0
P P4 1 0.31314200 0.50000000 0.93448400 1.0
P P5 1 0.81415200 0.50000000 0.56558300 1.0
P P6 1 0.68799300 0.00000000 0.07381800 1.0
P P7 1 0.18938700 0.00000000 0.42548600 1.0
|
[
[
1.566275,
0.032584593602198175,
1.1233156536223758
],
[
-1.570303301547212e-16,
2.564499907468045,
4.076893546719575
],
[
-3.1491652682487463e-16,
5.142977175853997,
4.651530153216369
],
[
1.5662749999999999,
2.60707717859501,
1.7743235997477145
],
[
1.5662749999999999,
3.5452223653443107,
5.430381940422322
],
[
1.566275,
0.9592557503217689,
3.2865729702568576
],
[
-9.86101713000157e-17,
1.610426310160153,
0.4290621540661518
],
[
-2.561951712237855e-16,
4.183984662388511,
2.4727323122865026
]
] |
[
[
3.13255,
0,
1.9181336653345209e-16
],
[
-3.160511504550081e-16,
5.1615069859334985,
0.0003810625844671137
],
[
0,
0,
5.81082202
]
] |
[
25,
25,
25,
26,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.601432
| 0
| 0.010421
| 6
| 6
|
[
"Fe",
"Mn",
"P"
] |
mp-755764
|
mp-755764
|
Na2NiO3
|
# generated using pymatgen
data_Na2NiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24138219
_cell_length_b 5.24138219
_cell_length_c 5.62082515
_cell_angle_alpha 80.77633949
_cell_angle_beta 99.22366051
_cell_angle_gamma 59.99480182
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2NiO3
_chemical_formula_sum 'Na4 Ni2 O6'
_cell_volume 126.66236507
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15739300 0.15739300 0.50000000 1
Na Na1 1 0.84260700 0.84260700 0.50000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
Ni Ni4 1 0.66693000 0.66693000 0.00000000 1
Ni Ni5 1 0.33307000 0.33307000 0.00000000 1
O O6 1 0.30820300 0.69179700 0.80125900 1
O O7 1 0.06703400 0.55503500 0.19766900 1
O O8 1 0.44496500 0.93296600 0.19766900 1
O O9 1 0.93296600 0.44496500 0.80233100 1
O O10 1 0.55503500 0.06703400 0.80233100 1
O O11 1 0.69179700 0.30820300 0.19874100 1
|
# generated using pymatgen
data_Na2NiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24097037
_cell_length_b 9.07857801
_cell_length_c 5.62082515
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.69938489
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2NiO3
_chemical_formula_sum 'Na8 Ni4 O12'
_cell_volume 253.32473051
_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 0.84260700 0.50000000 1.0
Na Na1 1 0.50000000 0.65739300 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.00000000 0.00000000 0.00000000 1.0
Na Na4 1 0.50000000 0.34260700 0.50000000 1.0
Na Na5 1 0.00000000 0.15739300 0.50000000 1.0
Na Na6 1 0.00000000 0.50000000 0.50000000 1.0
Na Na7 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.50000000 0.83307000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.66693000 0.00000000 1.0
Ni Ni10 1 0.00000000 0.33307000 0.00000000 1.0
Ni Ni11 1 0.50000000 0.16693000 0.00000000 1.0
O O12 1 0.69179700 0.00000000 0.19874100 1.0
O O13 1 0.24400050 0.68896550 0.80233100 1.0
O O14 1 0.74400050 0.81103450 0.80233100 1.0
O O15 1 0.25599950 0.81103450 0.19766900 1.0
O O16 1 0.75599950 0.68896550 0.19766900 1.0
O O17 1 0.30820300 0.00000000 0.80125900 1.0
O O18 1 0.19179700 0.50000000 0.19874100 1.0
O O19 1 0.74400050 0.18896550 0.80233100 1.0
O O20 1 0.24400050 0.31103450 0.80233100 1.0
O O21 1 0.75599950 0.31103450 0.19766900 1.0
O O22 1 0.25599950 0.18896550 0.19766900 1.0
O O23 1 0.80820300 0.50000000 0.80125900 1.0
|
[
[
2.4821595178940044,
3.110384375846834,
3.6505475189807743
],
[
4.964319035788011,
1.4289046285325775,
4.490682462961548
],
[
2.4821595178940057,
0,
3.6505475189807743
],
[
0,
0,
0
],
[
4.9643190357880105,
3.023801977377301,
7.301095037961548
],
[
2.482159517894005,
1.5154870270021106,
0.840134943980774
],
[
3.4343010160010388,
0,
5.666142406545986
],
[
3.6934558447857975,
1.7155380327141154,
2.361184523353686
],
[
6.175615362679802,
2.823750971665296,
3.2013194673344594
],
[
3.7530227088962174,
2.823750971665296,
5.780045458588637
],
[
1.2708631910022126,
1.715538032714116,
4.939910514607863
],
[
1.5300180197869724,
0,
1.6349526314155631
]
] |
[
[
4.964319035788011,
0,
1.6802698879615479
],
[
2.482159517894004,
4.539289004379412,
0.8401349439807743
],
[
0,
0,
5.62082515
]
] |
[
11,
11,
11,
11,
28,
28,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.2873
| 1.321
| 0.040552
| 12
| 12
|
[
"Na",
"Ni",
"O"
] |
mp-1209047
|
mp-1209047
|
RbSrCl3
|
# generated using pymatgen
data_RbSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69630400
_cell_length_b 5.69630400
_cell_length_c 5.69630400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSrCl3
_chemical_formula_sum 'Rb1 Sr1 Cl3'
_cell_volume 184.83298442
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Cl Cl2 1 0.50000000 0.00000000 0.00000000 1
Cl Cl3 1 0.00000000 0.50000000 0.00000000 1
Cl Cl4 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_RbSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69630400
_cell_length_b 5.69630400
_cell_length_c 5.69630400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSrCl3
_chemical_formula_sum 'Rb1 Sr1 Cl3'
_cell_volume 184.83298442
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl2 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl3 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl4 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.848152,
2.848152,
2.8481520000000002
],
[
0,
0,
0
],
[
2.848152,
0,
1.743990115142566e-16
],
[
-1.743990115142566e-16,
2.848152,
1.743990115142566e-16
],
[
0,
0,
2.848152
]
] |
[
[
5.696304,
0,
3.487980230285132e-16
],
[
-3.487980230285132e-16,
5.696304,
3.487980230285132e-16
],
[
0,
0,
5.696304
]
] |
[
37,
38,
17,
17,
17
] |
[
1,
1,
1
] | -2.600408
| 4.6662
| 0.041054
| 221
| 221
|
[
"Cl",
"Rb",
"Sr"
] |
mp-31380
|
mp-31380
|
SmPd
|
# generated using pymatgen
data_SmPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72337266
_cell_length_b 5.72337266
_cell_length_c 4.64635800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.16783844
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmPd
_chemical_formula_sum 'Sm2 Pd2'
_cell_volume 95.43612081
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13711500 0.86288500 0.75000000 1
Sm Sm1 1 0.86288500 0.13711500 0.25000000 1
Pd Pd2 1 0.41408300 0.58591700 0.75000000 1
Pd Pd3 1 0.58591700 0.41408300 0.25000000 1
|
# generated using pymatgen
data_SmPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80519400
_cell_length_b 10.79576200
_cell_length_c 4.64635800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmPd
_chemical_formula_sum 'Sm4 Pd4'
_cell_volume 190.87224143
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.86288500 0.75000000 1.0
Sm Sm1 1 0.50000000 0.63711500 0.25000000 1.0
Sm Sm2 1 0.50000000 0.36288500 0.75000000 1.0
Sm Sm3 1 0.00000000 0.13711500 0.25000000 1.0
Pd Pd4 1 0.00000000 0.58591700 0.75000000 1.0
Pd Pd5 1 0.50000000 0.91408300 0.25000000 1.0
Pd Pd6 1 0.50000000 0.08591700 0.75000000 1.0
Pd Pd7 1 0.00000000 0.41408300 0.25000000 1.0
|
[
[
0.49207698409366174,
3.4847684999999995,
1.3960775736040867
],
[
3.0967133312887642,
1.1615895,
3.0623502521493804
],
[
1.4860570601645016,
3.4847684999999995,
4.216110490542253
],
[
2.1027332552179248,
1.1615895,
0.2423173352112148
]
] |
[
[
3.588790315382426,
0,
-1.2649448342465324
],
[
7.471913538306237e-16,
4.646358,
2.845073726196349e-16
],
[
0,
0,
5.72337266
]
] |
[
62,
62,
46,
46
] |
[
1,
1,
1
] | -0.854551
| 0
| 0
| 63
| 63
|
[
"Sm",
"Pd"
] |
mp-1224619
|
mp-1224619
|
GdAlSi
|
# generated using pymatgen
data_GdAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81779934
_cell_length_b 7.81779934
_cell_length_c 7.81779934
_cell_angle_alpha 149.21519489
_cell_angle_beta 149.21519489
_cell_angle_gamma 44.09464619
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAlSi
_chemical_formula_sum 'Gd2 Al2 Si2'
_cell_volume 124.80405149
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.12524400 0.62524400 0.50000000 1
Gd Gd1 1 0.37524400 0.37524400 0.00000000 1
Al Al2 1 0.79220100 0.79220100 0.00000000 1
Al Al3 1 0.54220100 0.04220100 0.50000000 1
Si Si4 1 0.70755500 0.20755500 0.50000000 1
Si Si5 1 0.95755500 0.95755500 0.00000000 1
|
# generated using pymatgen
data_GdAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15013000
_cell_length_b 4.15013000
_cell_length_c 14.49223199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAlSi
_chemical_formula_sum 'Gd4 Al4 Si4'
_cell_volume 249.60810247
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.12524400 1.0
Gd Gd1 1 0.00000000 0.50000000 0.37524400 1.0
Gd Gd2 1 0.50000000 0.50000000 0.62524400 1.0
Gd Gd3 1 0.50000000 0.00000000 0.87524400 1.0
Al Al4 1 0.50000000 0.00000000 0.29220100 1.0
Al Al5 1 0.50000000 0.50000000 0.04220100 1.0
Al Al6 1 0.00000000 0.50000000 0.79220100 1.0
Al Al7 1 0.00000000 0.00000000 0.54220100 1.0
Si Si8 1 0.50000000 0.50000000 0.20755500 1.0
Si Si9 1 0.50000000 0.00000000 0.45755500 1.0
Si Si10 1 0.00000000 0.00000000 0.70755500 1.0
Si Si11 1 0.00000000 0.50000000 0.95755500 1.0
|
[
[
0.3115210200877728,
2.4945724712183908,
1.1315559721438504
],
[
1.3876537451539923,
1.4971328831462178,
5.040455642103016
],
[
2.9295623236207313,
3.1606905564414536,
2.8234207731254637
],
[
2.156693139057494,
0.16837179222493542,
0.016082952141382584
],
[
2.768172862587232,
0.8280942948092794,
2.2371964202962418
],
[
3.54104204715047,
3.8204130590257974,
5.044534241280323
]
] |
[
[
4.001267359761896,
0,
-1.1015618491384194
],
[
-0.3032635405029814,
3.989758352288692,
-1.1015618489750834
],
[
0,
0,
7.817799339999999
]
] |
[
64,
64,
13,
13,
14,
14
] |
[
1,
1,
1
] | -0.598652
| 0
| 0
| 109
| 109
|
[
"Al",
"Gd",
"Si"
] |
mp-30737
|
mp-30737
|
YMgAg
|
# generated using pymatgen
data_YMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76728464
_cell_length_b 7.76728464
_cell_length_c 4.10361000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000544
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgAg
_chemical_formula_sum 'Y3 Mg3 Ag3'
_cell_volume 214.40510831
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.41161300 0.41161300 0.50000000 1
Y Y1 1 0.00000000 0.58838700 0.50000000 1
Y Y2 1 0.58838700 0.00000000 0.50000000 1
Mg Mg3 1 0.75208300 0.75208300 0.00000000 1
Mg Mg4 1 0.24791700 0.00000000 0.00000000 1
Mg Mg5 1 0.00000000 0.24791700 0.00000000 1
Ag Ag6 1 0.66666700 0.33333300 0.00000000 1
Ag Ag7 1 0.33333300 0.66666700 0.00000000 1
Ag Ag8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_YMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76728464
_cell_length_b 7.76728464
_cell_length_c 4.10361000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgAg
_chemical_formula_sum 'Y3 Mg3 Ag3'
_cell_volume 214.40512013
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.41161300 0.41161300 0.50000000 1.0
Y Y1 1 0.00000000 0.58838700 0.50000000 1.0
Y Y2 1 0.58838700 0.00000000 0.50000000 1.0
Mg Mg3 1 0.75208300 0.75208300 0.00000000 1.0
Mg Mg4 1 0.24791700 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.24791700 0.00000000 1.0
Ag Ag6 1 0.66666667 0.33333333 0.00000000 1.0
Ag Ag7 1 0.33333333 0.66666667 0.00000000 1.0
Ag Ag8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.051805000000001,
3.9578825029104125,
-2.2850842779530667
],
[
2.0518050000000025,
6.72666544792868,
0.6865276261450809
],
[
2.0518050000000008,
2.768782945018269,
1.5985579291467886
],
[
4.103610000000001,
1.6676547178541359,
-0.9628207947104382
],
[
4.1036100000000015,
5.059010730074546,
2.920821847284959
],
[
2.5753500782093172e-15,
6.7266654479286805,
-1.9579997752357194
],
[
4.103610000000001,
2.2422218159762277,
3.8836425328898003
],
[
4.1036100000000015,
4.4844436319524545,
4.257796000260756e-7
],
[
2.051805,
0,
1.2563682128622675e-16
]
] |
[
[
4.10361,
0,
2.512736425724535e-16
],
[
2.5753500782093172e-15,
6.7266654479286805,
-3.8836416813305994
],
[
0,
0,
7.76728464
]
] |
[
39,
39,
39,
12,
12,
12,
47,
47,
47
] |
[
1,
1,
1
] | -0.291612
| 0
| 0
| 189
| 189
|
[
"Y",
"Mg",
"Ag"
] |
mp-1217565
|
mp-1217565
|
TbAlCo4
|
# generated using pymatgen
data_TbAlCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94849790
_cell_length_b 4.94849790
_cell_length_c 4.01030200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.59363325
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAlCo4
_chemical_formula_sum 'Tb1 Al1 Co4'
_cell_volume 84.53282937
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.66920000 0.33080000 0.00000000 1
Co Co3 1 0.33080000 0.66920000 0.00000000 1
Co Co4 1 0.50000000 0.00000000 0.50000000 1
Co Co5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TbAlCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90403000
_cell_length_b 8.59656999
_cell_length_c 4.01030200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAlCo4
_chemical_formula_sum 'Tb2 Al2 Co8'
_cell_volume 169.06565851
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.00000000 1.0
Al Al2 1 0.50000000 0.00000000 0.50000000 1.0
Al Al3 1 0.00000000 0.50000000 0.50000000 1.0
Co Co4 1 0.00000000 0.33080000 0.00000000 1.0
Co Co5 1 0.50000000 0.16920000 0.00000000 1.0
Co Co6 1 0.75000000 0.25000000 0.50000000 1.0
Co Co7 1 0.25000000 0.25000000 0.50000000 1.0
Co Co8 1 0.50000000 0.83080000 0.00000000 1.0
Co Co9 1 0.00000000 0.66920000 0.00000000 1.0
Co Co10 1 0.25000000 0.75000000 0.50000000 1.0
Co Co11 1 0.75000000 0.75000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.005151000000001,
2.1298299994367245,
-1.2149904221053258
],
[
5.394819030871978e-16,
1.4090955276273367,
2.4700885473751164
],
[
1.091358190888612e-15,
2.8505644712461127,
0.04842850841423092
],
[
2.005151000000001,
2.1298299994367245,
1.2592585278946735
],
[
2.005151000000002,
4.25965999887345,
0.04426810578934637
]
] |
[
[
4.010302,
0,
2.4556017539571147e-16
],
[
1.6308400939758095e-15,
4.25965999887345,
-2.4299808442106534
],
[
0,
0,
4.9484979
]
] |
[
65,
13,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.243565
| 0
| 0.067112
| 65
| 65
|
[
"Al",
"Co",
"Tb"
] |
mp-1102536
|
mp-1102536
|
AlCuBr4
|
# generated using pymatgen
data_AlCuBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79431300
_cell_length_b 5.79431300
_cell_length_c 10.72024100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuBr4
_chemical_formula_sum 'Al2 Cu2 Br8'
_cell_volume 359.92204823
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.50000000 0.75000000 1
Al Al1 1 0.50000000 0.00000000 0.25000000 1
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.23206900 0.73993100 0.87372000 1
Br Br5 1 0.76793100 0.26006900 0.87372000 1
Br Br6 1 0.23206900 0.26006900 0.62628000 1
Br Br7 1 0.76793100 0.73993100 0.62628000 1
Br Br8 1 0.73993100 0.76793100 0.12628000 1
Br Br9 1 0.26006900 0.23206900 0.12628000 1
Br Br10 1 0.26006900 0.76793100 0.37372000 1
Br Br11 1 0.73993100 0.23206900 0.37372000 1
|
# generated using pymatgen
data_AlCuBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79431300
_cell_length_b 5.79431300
_cell_length_c 10.72024100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuBr4
_chemical_formula_sum 'Al2 Cu2 Br8'
_cell_volume 359.92204823
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.50000000 0.75000000 1.0
Al Al1 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1.0
Br Br4 1 0.23206900 0.73993100 0.87372000 1.0
Br Br5 1 0.76793100 0.26006900 0.87372000 1.0
Br Br6 1 0.23206900 0.26006900 0.62628000 1.0
Br Br7 1 0.76793100 0.73993100 0.62628000 1.0
Br Br8 1 0.73993100 0.76793100 0.12628000 1.0
Br Br9 1 0.26006900 0.23206900 0.12628000 1.0
Br Br10 1 0.26006900 0.76793100 0.37372000 1.0
Br Br11 1 0.73993100 0.23206900 0.37372000 1.0
|
[
[
-1.7739967171769743e-16,
2.8971565,
8.04018075
],
[
2.8971565,
0,
2.68006025
],
[
2.8971565,
2.8971565,
3.5479934343539486e-16
],
[
2.8971565,
2.8971565,
5.3601205
],
[
1.3446804235969998,
4.2873918124029995,
9.36648896652
],
[
4.449632576403,
1.506921187597,
9.36648896652
],
[
1.344680423597,
1.506921187597,
6.713872533479999
],
[
4.449632576403,
4.2873918124029995,
6.71387253348
],
[
4.2873918124029995,
4.449632576403,
1.3537520334800006
],
[
1.506921187597,
1.344680423597,
1.3537520334800002
],
[
1.5069211875969997,
4.449632576403,
4.006368466520001
],
[
4.2873918124029995,
1.344680423597,
4.006368466520001
]
] |
[
[
5.794313,
0,
3.5479934343539486e-16
],
[
-3.5479934343539486e-16,
5.794313,
3.5479934343539486e-16
],
[
0,
0,
10.720241
]
] |
[
13,
13,
29,
29,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.213557
| 2.17
| 0
| 112
| 112
|
[
"Al",
"Br",
"Cu"
] |
mp-1219073
|
mp-1219073
|
SmFe2Co2B
|
# generated using pymatgen
data_SmFe2Co2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10556614
_cell_length_b 5.13788782
_cell_length_c 6.89040502
_cell_angle_alpha 89.99572991
_cell_angle_beta 89.99141012
_cell_angle_gamma 60.20788972
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmFe2Co2B
_chemical_formula_sum 'Sm2 Fe4 Co4 B2'
_cell_volume 156.85915482
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99999000 0.00000000 0.00243800 1
Sm Sm1 1 0.99998500 0.00000000 0.49267000 1
Fe Fe2 1 0.99999300 0.49999500 0.71244400 1
Fe Fe3 1 0.49998800 0.50000500 0.71244400 1
Fe Fe4 1 0.66763800 0.66460300 0.00302700 1
Fe Fe5 1 0.33224100 0.33539700 0.00302700 1
Co Co6 1 0.50001300 0.00000000 0.28873300 1
Co Co7 1 0.99998700 0.50003200 0.28992200 1
Co Co8 1 0.50001800 0.49996800 0.28992200 1
Co Co9 1 0.50001200 0.00000000 0.71228200 1
B B10 1 0.66497100 0.66999300 0.49654600 1
B B11 1 0.33496400 0.33000700 0.49654600 1
|
# generated using pymatgen
data_SmFe2Co2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10556614
_cell_length_b 8.91766624
_cell_length_c 6.89040502
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmFe2Co2B
_chemical_formula_sum 'Sm4 Fe8 Co8 B4'
_cell_volume 313.71831310
_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 0.50000000 0.00000000 0.00243800 1.0
Sm Sm1 1 0.50000000 0.00000000 0.49267000 1.0
Sm Sm2 1 0.00000000 0.50000000 0.00243800 1.0
Sm Sm3 1 0.00000000 0.50000000 0.49267000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.71244400 1.0
Fe Fe5 1 0.25000000 0.25000000 0.71244400 1.0
Fe Fe6 1 0.50000000 0.33230150 0.00302700 1.0
Fe Fe7 1 0.00000000 0.16769850 0.00302700 1.0
Fe Fe8 1 0.25000000 0.75000000 0.71244400 1.0
Fe Fe9 1 0.75000000 0.75000000 0.71244400 1.0
Fe Fe10 1 0.00000000 0.83230150 0.00302700 1.0
Fe Fe11 1 0.50000000 0.66769850 0.00302700 1.0
Co Co12 1 0.00000000 0.00000000 0.28873300 1.0
Co Co13 1 0.75000000 0.25000000 0.28992200 1.0
Co Co14 1 0.25000000 0.25000000 0.28992200 1.0
Co Co15 1 0.00000000 0.00000000 0.71228200 1.0
Co Co16 1 0.50000000 0.50000000 0.28873300 1.0
Co Co17 1 0.25000000 0.75000000 0.28992200 1.0
Co Co18 1 0.75000000 0.75000000 0.28992200 1.0
Co Co19 1 0.50000000 0.50000000 0.71228200 1.0
B B20 1 0.50000000 0.33499650 0.49654600 1.0
B B21 1 0.00000000 0.16500350 0.49654600 1.0
B B22 1 0.00000000 0.83499650 0.49654600 1.0
B B23 1 0.50000000 0.66500350 0.49654600 1.0
|
[
[
5.105515026961513,
0,
0.017564234877238138
],
[
5.1054894991310995,
0,
3.3954612648147027
],
[
6.381908813893691,
2.2293942648168805,
4.909984597905301
],
[
3.8291257725767927,
2.2294388531480602,
4.909601880360831
],
[
5.105256815044443,
2.9633538666988533,
0.021622774035512313
],
[
2.5524739623744432,
1.495479251266087,
0.02123999246314595
],
[
2.5528494136702435,
0,
1.9898700401367309
],
[
6.381972633448522,
2.2295592416422454,
1.9986368976199957
],
[
3.829184486607944,
2.2292738763226954,
1.998254179295699
],
[
2.5528443081041607,
0,
4.908294195187276
],
[
5.105399767806187,
2.987386977204684,
3.4221685915813542
],
[
2.5526169213133274,
1.471446140760256,
3.4217858079124293
]
] |
[
[
5.105566082622339,
0,
0.0007654350928290634
],
[
2.5527824682925457,
4.45883311796494,
0.0003829120323954294
],
[
0,
0,
6.89040502
]
] |
[
62,
62,
26,
26,
26,
26,
27,
27,
27,
27,
5,
5
] |
[
1,
1,
1
] | -0.24096
| 0
| 0.011689
| 35
| 35
|
[
"B",
"Co",
"Fe",
"Sm"
] |
mp-30650
|
mp-30650
|
Mg2Ga
|
# generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77751066
_cell_length_b 7.77751066
_cell_length_c 7.00749900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000561
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg12 Ga6'
_cell_volume 367.09196751
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.27802400 0.00000000 0.00000000 1
Mg Mg1 1 0.72197600 0.72197600 0.50000000 1
Mg Mg2 1 0.00000000 0.27802400 0.50000000 1
Mg Mg3 1 0.00000000 0.27802400 0.00000000 1
Mg Mg4 1 0.72197600 0.72197600 0.00000000 1
Mg Mg5 1 0.27802400 0.00000000 0.50000000 1
Mg Mg6 1 0.62817500 0.02161500 0.25000000 1
Mg Mg7 1 0.39344100 0.37182500 0.25000000 1
Mg Mg8 1 0.97838500 0.60655900 0.25000000 1
Mg Mg9 1 0.60655900 0.97838500 0.75000000 1
Mg Mg10 1 0.37182500 0.39344100 0.75000000 1
Mg Mg11 1 0.02161500 0.62817500 0.75000000 1
Ga Ga12 1 0.00000000 0.00000000 0.25000000 1
Ga Ga13 1 0.00000000 0.00000000 0.75000000 1
Ga Ga14 1 0.33333300 0.66666700 0.03353600 1
Ga Ga15 1 0.33333300 0.66666700 0.46646400 1
Ga Ga16 1 0.66666700 0.33333300 0.96646400 1
Ga Ga17 1 0.66666700 0.33333300 0.53353600 1
|
# generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77751066
_cell_length_b 7.77751066
_cell_length_c 7.00749900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg12 Ga6'
_cell_volume 367.09198829
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.27802400 0.00000000 0.00000000 1.0
Mg Mg1 1 0.72197600 0.72197600 0.50000000 1.0
Mg Mg2 1 0.00000000 0.27802400 0.50000000 1.0
Mg Mg3 1 0.00000000 0.27802400 0.00000000 1.0
Mg Mg4 1 0.72197600 0.72197600 0.00000000 1.0
Mg Mg5 1 0.27802400 0.00000000 0.50000000 1.0
Mg Mg6 1 0.62817500 0.02161500 0.25000000 1.0
Mg Mg7 1 0.39344000 0.37182500 0.25000000 1.0
Mg Mg8 1 0.97838500 0.60656000 0.25000000 1.0
Mg Mg9 1 0.60656000 0.97838500 0.75000000 1.0
Mg Mg10 1 0.37182500 0.39344000 0.75000000 1.0
Mg Mg11 1 0.02161500 0.62817500 0.75000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.25000000 1.0
Ga Ga13 1 0.00000000 0.00000000 0.75000000 1.0
Ga Ga14 1 0.33333333 0.66666667 0.03353600 1.0
Ga Ga15 1 0.33333333 0.66666667 0.46646400 1.0
Ga Ga16 1 0.66666667 0.33333333 0.96646400 1.0
Ga Ga17 1 0.66666667 0.33333333 0.53353600 1.0
|
[
[
7.007499000000002,
4.862884819227066,
2.807588494271593
],
[
3.503749500000001,
1.8726366097775908,
-1.081167128512501
],
[
3.5037495,
8.261138861961816e-17,
2.1623346237358403
],
[
7.007499,
8.261138861961816e-17,
2.1623346237358403
],
[
7.007499000000001,
1.8726366097775908,
-1.0811671285125009
],
[
3.503749500000002,
4.862884819227066,
2.807588494271593
],
[
5.255624250000001,
2.504435255339656,
1.6140475887098533
],
[
5.255624250000002,
4.085491142455636,
5.250632845386557
],
[
5.25562425,
0.1455882956879375,
4.801574549131874
],
[
1.7518747500000003,
2.650030286549021,
1.3618851523469746
],
[
1.7518747500000016,
4.231086173665,
-2.2746997947179617
],
[
1.7518747500000025,
6.58993313331672,
0.9128276276274984
],
[
5.25562425,
0,
3.2181417076418547e-16
],
[
1.75187475,
0,
1.0727139025472849e-16
],
[
6.772495513536001,
4.490347619336438,
4.396632875588537e-7
],
[
3.738752986464002,
4.490347619336438,
4.396632871147645e-7
],
[
0.23500348646400093,
2.24517380966822,
3.8887555498316435
],
[
3.268746013536001,
2.24517380966822,
3.888755549831644
]
] |
[
[
7.007499,
0,
4.2908556101891394e-16
],
[
2.5787406514038944e-15,
6.735521429004656,
-3.888754670505069
],
[
0,
0,
7.77751066
]
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.136787
| 0
| 0
| 190
| 190
|
[
"Mg",
"Ga"
] |
mp-9370
|
mp-9370
|
RbLuS2
|
# generated using pymatgen
data_RbLuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00290955
_cell_length_b 8.00290955
_cell_length_c 8.00290909
_cell_angle_alpha 28.92418774
_cell_angle_beta 28.92418774
_cell_angle_gamma 28.92418604
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLuS2
_chemical_formula_sum 'Rb1 Lu1 S2'
_cell_volume 106.03650469
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.77055100 0.77055100 0.77055100 1
S S3 1 0.22944900 0.22944900 0.22944900 1
|
# generated using pymatgen
data_RbLuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99728406
_cell_length_b 3.99728406
_cell_length_c 22.98878399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLuS2
_chemical_formula_sum 'Rb3 Lu3 S6'
_cell_volume 318.10951090
_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
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.33333333 1.0
Rb Rb2 1 0.33333333 0.66666667 0.66666667 1.0
Lu Lu3 1 0.66666667 0.33333333 0.83333333 1.0
Lu Lu4 1 0.33333333 0.66666667 0.16666667 1.0
Lu Lu5 1 1.00000000 1.00000000 0.50000000 1.0
S S6 1 0.00000000 0.00000000 0.77055100 1.0
S S7 1 0.33333333 0.66666667 0.89611567 1.0
S S8 1 0.66666667 0.33333333 0.10388433 1.0
S S9 1 0.00000000 0.00000000 0.22944900 1.0
S S10 1 0.33333333 0.66666667 0.43721767 1.0
S S11 1 0.66666667 0.33333333 0.56278233 1.0
|
[
[
0,
0,
0
],
[
2.8386000274907532,
1.711578006764372,
4.999733592365215
],
[
4.374572179566056,
2.637716289380587,
7.047228299826856
],
[
1.3026278754154519,
0.7854397241481569,
2.9522388849035712
]
] |
[
[
3.8706225896229394,
0,
0.9982790473652131
],
[
1.8065774653585673,
3.423156013528744,
0.9982790473652131
],
[
0,
0,
8.00290909
]
] |
[
37,
71,
16,
16
] |
[
1,
1,
1
] | -2.08599
| 2.4324
| 0
| 166
| 166
|
[
"Lu",
"Rb",
"S"
] |
mp-1205722
|
mp-1205722
|
KCaI3
|
# generated using pymatgen
data_KCaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07196155
_cell_length_b 8.07196155
_cell_length_c 11.75006200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.61584470
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCaI3
_chemical_formula_sum 'K2 Ca2 I6'
_cell_volume 421.26779380
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24745200 0.75254800 0.25000000 1
K K1 1 0.75254800 0.24745200 0.75000000 1
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1
Ca Ca3 1 0.00000000 0.00000000 0.50000000 1
I I4 1 0.63390400 0.36609600 0.05585800 1
I I5 1 0.36609600 0.63390400 0.94414200 1
I I6 1 0.36609600 0.63390400 0.55585800 1
I I7 1 0.63390400 0.36609600 0.44414200 1
I I8 1 0.92501400 0.07498600 0.25000000 1
I I9 1 0.07498600 0.92501400 0.75000000 1
|
# generated using pymatgen
data_KCaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63698800
_cell_length_b 15.46365401
_cell_length_c 11.75006200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCaI3
_chemical_formula_sum 'K4 Ca4 I12'
_cell_volume 842.53558856
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.25254800 0.75000000 1.0
K K1 1 0.00000000 0.24745200 0.25000000 1.0
K K2 1 0.00000000 0.75254800 0.75000000 1.0
K K3 1 0.50000000 0.74745200 0.25000000 1.0
Ca Ca4 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca5 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca6 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca7 1 0.50000000 0.50000000 0.00000000 1.0
I I8 1 0.00000000 0.36609600 0.55585800 1.0
I I9 1 0.50000000 0.13390400 0.44414200 1.0
I I10 1 0.50000000 0.13390400 0.05585800 1.0
I I11 1 0.00000000 0.36609600 0.94414200 1.0
I I12 1 0.00000000 0.07498600 0.75000000 1.0
I I13 1 0.50000000 0.42501400 0.25000000 1.0
I I14 1 0.50000000 0.86609600 0.55585800 1.0
I I15 1 0.00000000 0.63390400 0.44414200 1.0
I I16 1 0.00000000 0.63390400 0.05585800 1.0
I I17 1 0.50000000 0.86609600 0.94414200 1.0
I I18 1 0.50000000 0.57498600 0.75000000 1.0
I I19 1 0.00000000 0.92501400 0.25000000 1.0
|
[
[
2.3184940012187525,
3.9053148927784576,
8.812546500000002
],
[
5.598229856658072e-16,
3.8265121119463026,
2.9375155000000004
],
[
0,
0,
0
],
[
0,
0,
5.875031
],
[
9.115450947084911e-16,
5.661181878243431,
11.093727036804001
],
[
2.318494001218752,
2.070645126481329,
0.6563349631960005
],
[
2.318494001218752,
2.070645126481329,
5.218696036804001
],
[
9.115450947084911e-16,
5.661181878243431,
6.531365963196
],
[
4.634473948495918e-16,
1.1595575595525824,
8.8125465
],
[
2.318494001218753,
6.572269445172179,
2.9375155000000017
]
] |
[
[
4.636988002437504,
0,
1.3135517947868343e-15
],
[
-2.3184940012187507,
7.73182700472476,
4.942650937524003e-16
],
[
0,
0,
11.750062
]
] |
[
19,
19,
20,
20,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.797311
| 3.6024
| 0.011521
| 63
| 63
|
[
"Ca",
"I",
"K"
] |
mp-558748
|
mp-558748
|
Sc2O3
|
# generated using pymatgen
data_Sc2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88689775
_cell_length_b 6.88689775
_cell_length_c 8.05094014
_cell_angle_alpha 79.63783710
_cell_angle_beta 79.63783710
_cell_angle_gamma 26.99046278
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2O3
_chemical_formula_sum 'Sc6 O9'
_cell_volume 170.30940237
_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
Sc Sc0 1 0.03078600 0.03078600 0.18395200 1
Sc Sc1 1 0.36367400 0.36367400 0.48718900 1
Sc Sc2 1 0.69201600 0.69201600 0.86366500 1
Sc Sc3 1 0.96921400 0.96921400 0.81604800 1
Sc Sc4 1 0.63632600 0.63632600 0.51281100 1
Sc Sc5 1 0.30798400 0.30798400 0.13633500 1
O O6 1 0.82627400 0.82627400 0.96491200 1
O O7 1 0.17372600 0.17372600 0.03508800 1
O O8 1 0.78995400 0.78995400 0.62115500 1
O O9 1 0.12555100 0.12555100 0.72056100 1
O O10 1 0.50000000 0.50000000 0.00000000 1
O O11 1 0.21004600 0.21004600 0.37884500 1
O O12 1 0.53415300 0.53415300 0.34097800 1
O O13 1 0.87444900 0.87444900 0.27943900 1
O O14 1 0.46584700 0.46584700 0.65902200 1
|
# generated using pymatgen
data_Sc2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.39349200
_cell_length_b 3.21431400
_cell_length_c 8.05094014
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.65978599
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2O3
_chemical_formula_sum 'Sc12 O18'
_cell_volume 340.61880487
_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
Sc Sc0 1 0.53078600 0.50000000 0.81604800 1.0
Sc Sc1 1 0.86367400 0.50000000 0.51281100 1.0
Sc Sc2 1 0.69201600 0.00000000 0.13633500 1.0
Sc Sc3 1 0.96921400 0.00000000 0.18395200 1.0
Sc Sc4 1 0.63632600 0.00000000 0.48718900 1.0
Sc Sc5 1 0.80798400 0.50000000 0.86366500 1.0
Sc Sc6 1 0.03078600 0.00000000 0.81604800 1.0
Sc Sc7 1 0.36367400 0.00000000 0.51281100 1.0
Sc Sc8 1 0.19201600 0.50000000 0.13633500 1.0
Sc Sc9 1 0.46921400 0.50000000 0.18395200 1.0
Sc Sc10 1 0.13632600 0.50000000 0.48718900 1.0
Sc Sc11 1 0.30798400 0.00000000 0.86366500 1.0
O O12 1 0.82627400 0.00000000 0.03508800 1.0
O O13 1 0.67372600 0.50000000 0.96491200 1.0
O O14 1 0.78995400 0.00000000 0.37884500 1.0
O O15 1 0.62555100 0.50000000 0.27943900 1.0
O O16 1 0.00000000 0.50000000 0.00000000 1.0
O O17 1 0.71004600 0.50000000 0.62115500 1.0
O O18 1 0.53415300 0.00000000 0.65902200 1.0
O O19 1 0.87444900 0.00000000 0.72056100 1.0
O O20 1 0.96584700 0.50000000 0.34097800 1.0
O O21 1 0.32627400 0.50000000 0.03508800 1.0
O O22 1 0.17372600 0.00000000 0.96491200 1.0
O O23 1 0.28995400 0.50000000 0.37884500 1.0
O O24 1 0.12555100 0.00000000 0.27943900 1.0
O O25 1 0.50000000 0.00000000 0.00000000 1.0
O O26 1 0.21004600 0.00000000 0.62115500 1.0
O O27 1 0.03415300 0.50000000 0.65902200 1.0
O O28 1 0.37444900 0.50000000 0.72056100 1.0
O O29 1 0.46584700 0.00000000 0.34097800 1.0
|
[
[
1.607157000244666,
6.175962992997997,
0.3185150886373593
],
[
1.6071570002446673,
1.794371717347404,
3.5845836218109635
],
[
-2.720678180483966e-16,
4.053795893633811,
6.190288947249782
],
[
6.176988695168586e-16,
0.40521637611502825,
6.4936816933256685
],
[
-7.655148915687625e-16,
4.786807651765619,
3.227613160152064
],
[
1.607157000244667,
2.527383475479213,
0.6219078347132454
],
[
-2.3705104417278945e-16,
2.2866439341570604,
7.338044895131017
],
[
1.6071570002446665,
4.294535434955965,
-0.5258481131679907
],
[
4.206797312246749e-17,
2.764700803529429,
4.480495547897233
],
[
1.6071570002446665,
4.928632067170005,
4.873501054871367
],
[
1.6071570002446678,
7.30657686477734e-16,
2.655099943078602e-16
],
[
1.6071570002446665,
3.816478565583595,
2.3317012340657954
],
[
-1.012791116940284e-15,
6.131645331126389,
1.5910637128340206
],
[
3.447349825634039e-16,
1.652547301943018,
1.9386957270916612
],
[
1.6071570002446678,
0.44953403798663405,
5.221133069129007
]
] |
[
[
3.2143140004893347,
0,
1.968199676076894e-16
],
[
-1.607157000244669,
6.581179369113023,
-1.2387433580369733
],
[
0,
0,
8.05094014
]
] |
[
21,
21,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.894983
| 3.4902
| 0.073749
| 12
| 12
|
[
"O",
"Sc"
] |
mp-570763
|
mp-570763
|
VCl4
|
# generated using pymatgen
data_VCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59860800
_cell_length_b 12.86445300
_cell_length_c 13.46843234
_cell_angle_alpha 61.54162887
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCl4
_chemical_formula_sum 'V4 Cl16'
_cell_volume 1005.14886013
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.92683800 0.13854600 0.25733100 1
V V1 1 0.07316200 0.86145400 0.74266900 1
V V2 1 0.07316200 0.63854600 0.25733100 1
V V3 1 0.92683800 0.36145400 0.74266900 1
Cl Cl4 1 0.07999000 0.33731900 0.61459100 1
Cl Cl5 1 0.91693500 0.51066700 0.22623600 1
Cl Cl6 1 0.92492800 0.30363900 0.10404000 1
Cl Cl7 1 0.92001000 0.66268100 0.38540900 1
Cl Cl8 1 0.91693500 0.98933300 0.77376400 1
Cl Cl9 1 0.37701700 0.57932700 0.31068800 1
Cl Cl10 1 0.62298300 0.42067300 0.68931200 1
Cl Cl11 1 0.92001000 0.83731900 0.61459100 1
Cl Cl12 1 0.37701700 0.92067300 0.68931200 1
Cl Cl13 1 0.07507200 0.69636100 0.89596000 1
Cl Cl14 1 0.62298300 0.07932700 0.31068800 1
Cl Cl15 1 0.08306500 0.01066700 0.22623600 1
Cl Cl16 1 0.07999000 0.16268100 0.38540900 1
Cl Cl17 1 0.07507200 0.80363900 0.10404000 1
Cl Cl18 1 0.92492800 0.19636100 0.89596000 1
Cl Cl19 1 0.08306500 0.48933300 0.77376400 1
|
# generated using pymatgen
data_VCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.86445300
_cell_length_b 6.59860800
_cell_length_c 13.46843234
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.45837113
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCl4
_chemical_formula_sum 'V4 Cl16'
_cell_volume 1005.14885998
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.86145400 0.92683800 0.25733100 1.0
V V1 1 0.13854600 0.07316200 0.74266900 1.0
V V2 1 0.36145400 0.07316200 0.25733100 1.0
V V3 1 0.63854600 0.92683800 0.74266900 1.0
Cl Cl4 1 0.66268100 0.07999000 0.61459100 1.0
Cl Cl5 1 0.48933300 0.91693500 0.22623600 1.0
Cl Cl6 1 0.69636100 0.92492800 0.10404000 1.0
Cl Cl7 1 0.33731900 0.92001000 0.38540900 1.0
Cl Cl8 1 0.01066700 0.91693500 0.77376400 1.0
Cl Cl9 1 0.42067300 0.37701700 0.31068800 1.0
Cl Cl10 1 0.57932700 0.62298300 0.68931200 1.0
Cl Cl11 1 0.16268100 0.92001000 0.61459100 1.0
Cl Cl12 1 0.07932700 0.37701700 0.68931200 1.0
Cl Cl13 1 0.30363900 0.07507200 0.89596000 1.0
Cl Cl14 1 0.92067300 0.62298300 0.31068800 1.0
Cl Cl15 1 0.98933300 0.08306500 0.22623600 1.0
Cl Cl16 1 0.83731900 0.07999000 0.38540900 1.0
Cl Cl17 1 0.19636100 0.07507200 0.10404000 1.0
Cl Cl18 1 0.80363900 0.92492800 0.89596000 1.0
Cl Cl19 1 0.51066700 0.08306500 0.77376400 1.0
|
[
[
0.482767358495999,
9.743008876165607,
-1.815014899734076
],
[
6.115840641504,
1.566949492088074,
9.153276548996537
],
[
6.115840641504,
4.088029692038767,
1.2500704456346934
],
[
0.48276735849599917,
7.221928676214914,
6.088191203627768
],
[
6.070785346079998,
7.494894521432719,
4.215229656764297
],
[
0.54811337352,
5.534335858212679,
0.04734944426156809
],
[
0.4953706997759989,
7.875813919275502,
-2.8675560917190834
],
[
0.5278226539199998,
3.815063846820964,
3.1230319924981638
],
[
0.5481133735200003,
0.12064332591416183,
10.355997550369665
],
[
4.110820607664,
4.75779411664838,
1.6056830118652874
],
[
2.4877873923359997,
6.5521642516053,
5.732578637397175
],
[
0.5278226539199999,
1.8399153373058768,
7.280315002133065
],
[
4.1108206076639995,
0.8971850674784603,
8.797663982765943
],
[
6.1032373002239995,
3.4341444489781794,
10.205817740981542
],
[
2.4877873923359997,
10.412773300775221,
-1.4594023335034818
],
[
6.050494626479998,
11.18931504233952,
-3.0177359011072014
],
[
6.070785346079998,
9.470043030947803,
0.057946647129394964
],
[
6.1032373002239995,
2.2208347351486615,
0.19752925364968618
],
[
0.49537069977599885,
9.08912363310502,
7.140732395612774
],
[
6.050494626479999,
5.775622510041003,
7.290912205000893
]
] |
[
[
6.598608,
0,
4.0404820830140587e-16
],
[
-6.925352157085846e-16,
11.309958368253682,
-6.130170690737539
],
[
0,
0,
13.46843234
]
] |
[
23,
23,
23,
23,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.63427
| 0
| 0.0039
| 13
| 13
|
[
"Cl",
"V"
] |
mp-1246786
|
mp-1246786
|
DyMg2Cr3S8
|
# generated using pymatgen
data_DyMg2Cr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42859964
_cell_length_b 7.42925466
_cell_length_c 7.42975364
_cell_angle_alpha 59.46394959
_cell_angle_beta 59.46151521
_cell_angle_gamma 59.46029266
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMg2Cr3S8
_chemical_formula_sum 'Dy1 Mg2 Cr3 S8'
_cell_volume 286.39336270
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50001500 0.50004000 0.49996100 1
Mg Mg1 1 0.87549500 0.87547900 0.87545200 1
Mg Mg2 1 0.12450100 0.12453000 0.12447800 1
Cr Cr3 1 0.50004100 0.49993800 0.00002100 1
Cr Cr4 1 0.00000800 0.50001900 0.50002800 1
Cr Cr5 1 0.49996100 0.99998800 0.50001900 1
S S6 1 0.73621000 0.73626100 0.73628600 1
S S7 1 0.24483400 0.24486900 0.72032800 1
S S8 1 0.24486500 0.72033000 0.24482900 1
S S9 1 0.72035700 0.24482600 0.24483300 1
S S10 1 0.75519300 0.27965100 0.75515500 1
S S11 1 0.27963500 0.75514100 0.75521000 1
S S12 1 0.26367700 0.26374500 0.26376400 1
S S13 1 0.75521100 0.75517900 0.27963700 1
|
# generated using pymatgen
data_DyMg2Cr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36873426
_cell_length_b 7.36873426
_cell_length_c 18.27140691
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMg2Cr3S8
_chemical_formula_sum 'Dy3 Mg6 Cr9 S24'
_cell_volume 859.18841177
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.66666667 0.33333333 0.83333333 1.0
Dy Dy1 1 0.33333333 0.66666667 0.16666667 1.0
Dy Dy2 1 1.00000000 1.00000000 0.50000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.87548500 1.0
Mg Mg4 1 0.33333333 0.66666667 0.79118167 1.0
Mg Mg5 1 0.66666667 0.33333333 0.20881833 1.0
Mg Mg6 1 0.00000000 0.00000000 0.12451500 1.0
Mg Mg7 1 0.33333333 0.66666667 0.54215167 1.0
Mg Mg8 1 0.66666667 0.33333333 0.45784833 1.0
Cr Cr9 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr10 1 0.33333333 0.16666667 0.66666667 1.0
Cr Cr11 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr12 1 0.16666667 0.33333333 0.33333333 1.0
Cr Cr13 1 1.00000000 0.50000000 0.00000000 1.0
Cr Cr14 1 0.16666667 0.83333333 0.33333333 1.0
Cr Cr15 1 0.83333333 0.66666667 0.66666667 1.0
Cr Cr16 1 0.66666667 0.83333333 0.33333333 1.0
Cr Cr17 1 0.83333333 0.16666667 0.66666667 1.0
S S18 1 0.00000000 0.00000000 0.73626200 1.0
S S19 1 0.50815233 0.01630467 0.73668667 1.0
S S20 1 0.50815233 0.49184767 0.73668667 1.0
S S21 1 0.98369533 0.49184767 0.73668667 1.0
S S22 1 0.82518100 0.17481900 0.92998000 1.0
S S23 1 0.34963800 0.17481900 0.92998000 1.0
S S24 1 0.33333333 0.66666667 0.93040467 1.0
S S25 1 0.82518100 0.65036200 0.92998000 1.0
S S26 1 0.66666667 0.33333333 0.06959533 1.0
S S27 1 0.17481900 0.34963800 0.07002000 1.0
S S28 1 0.17481900 0.82518100 0.07002000 1.0
S S29 1 0.65036200 0.82518100 0.07002000 1.0
S S30 1 0.49184767 0.50815233 0.26331333 1.0
S S31 1 0.01630467 0.50815233 0.26331333 1.0
S S32 1 1.00000000 0.00000000 0.26373800 1.0
S S33 1 0.49184767 0.98369533 0.26331333 1.0
S S34 1 0.33333333 0.66666667 0.40292867 1.0
S S35 1 0.84148567 0.68297133 0.40335333 1.0
S S36 1 0.84148567 0.15851433 0.40335333 1.0
S S37 1 0.31702867 0.15851433 0.40335333 1.0
S S38 1 0.15851433 0.84148567 0.59664667 1.0
S S39 1 0.68297133 0.84148567 0.59664667 1.0
S S40 1 0.66666667 0.33333333 0.59707133 1.0
S S41 1 0.15851433 0.31702867 0.59664667 1.0
|
[
[
4.276974340285748,
3.012809480614776,
7.367889085788624
],
[
1.0652472503445003,
0.7504202576031269,
5.5634350887238835
],
[
7.489138489062222,
5.275150502434428,
9.171852682176283
],
[
5.355319989342384,
6.025022471478589,
12.908931284711695
],
[
4.276964283697505,
3.012405795631801,
3.65371092651589
],
[
1.07785815218707,
3.0124600219727986,
9.255044133435552
],
[
2.2560466406362814,
1.588916143282514,
3.477808033197082
],
[
5.4346907482786,
1.6850654710182527,
5.340889951477009
],
[
3.4173901518378123,
4.550017795182656,
5.340921148299281
],
[
6.459964143614551,
4.549993694586658,
7.078116457158679
],
[
5.137058344895601,
1.4752276068089198,
9.39492535384081
],
[
2.0944467511533644,
1.47489622361394,
7.6574096423267815
],
[
6.298099617355624,
4.435931598875087,
11.257111717230442
],
[
3.119369996301874,
4.340294408804316,
9.395041179863952
]
] |
[
[
6.398647780787004,
0,
3.6535325703227928
],
[
2.1556446513241507,
6.02514899960758,
3.6534155622577473
],
[
0,
0,
7.42859964
]
] |
[
66,
12,
12,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.398334
| 0.8209
| 0.048829
| 166
| 166
|
[
"Cr",
"Dy",
"Mg",
"S"
] |
mp-1214660
|
mp-1214660
|
Ba4Nd(IrO4)3
|
# generated using pymatgen
data_Ba4Nd(IrO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00502807
_cell_length_b 6.00502807
_cell_length_c 10.78968252
_cell_angle_alpha 71.20737848
_cell_angle_beta 71.20737848
_cell_angle_gamma 59.93844380
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Nd(IrO4)3
_chemical_formula_sum 'Ba4 Nd1 Ir3 O12'
_cell_volume 312.59496179
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87126000 0.87126000 0.38735900 1
Ba Ba1 1 0.12874000 0.12874000 0.61264100 1
Ba Ba2 1 0.27639400 0.27639400 0.14825100 1
Ba Ba3 1 0.72360600 0.72360600 0.85174900 1
Nd Nd4 1 0.00000000 0.00000000 0.00000000 1
Ir Ir5 1 0.57151200 0.57151200 0.24538700 1
Ir Ir6 1 0.42848800 0.42848800 0.75461300 1
Ir Ir7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.38179100 0.84960600 0.36645800 1
O O9 1 0.61820900 0.15039400 0.63354200 1
O O10 1 0.15039400 0.61820900 0.63354200 1
O O11 1 0.84960600 0.38179100 0.36645800 1
O O12 1 0.76149400 0.76149400 0.11188200 1
O O13 1 0.23850600 0.23850600 0.88811800 1
O O14 1 0.37496900 0.37496900 0.39208800 1
O O15 1 0.62503100 0.62503100 0.60791200 1
O O16 1 0.28293700 0.75426900 0.14662500 1
O O17 1 0.71706300 0.24573100 0.85337500 1
O O18 1 0.24573100 0.71706300 0.85337500 1
O O19 1 0.75426900 0.28293700 0.14662500 1
|
# generated using pymatgen
data_Ba4Nd(IrO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40423799
_cell_length_b 5.99944000
_cell_length_c 10.78968252
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.83064104
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Nd(IrO4)3
_chemical_formula_sum 'Ba8 Nd2 Ir6 O24'
_cell_volume 625.18992300
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62874000 0.50000000 0.38735900 1.0
Ba Ba1 1 0.37126000 0.50000000 0.61264100 1.0
Ba Ba2 1 0.22360600 0.50000000 0.14825100 1.0
Ba Ba3 1 0.77639400 0.50000000 0.85174900 1.0
Ba Ba4 1 0.12874000 0.00000000 0.38735900 1.0
Ba Ba5 1 0.87126000 0.00000000 0.61264100 1.0
Ba Ba6 1 0.72360600 0.00000000 0.14825100 1.0
Ba Ba7 1 0.27639400 0.00000000 0.85174900 1.0
Nd Nd8 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd9 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir10 1 0.42848800 0.00000000 0.24538700 1.0
Ir Ir11 1 0.57151200 0.00000000 0.75461300 1.0
Ir Ir12 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir13 1 0.92848800 0.50000000 0.24538700 1.0
Ir Ir14 1 0.07151200 0.50000000 0.75461300 1.0
Ir Ir15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.38430150 0.23390750 0.36645800 1.0
O O17 1 0.61569850 0.76609250 0.63354200 1.0
O O18 1 0.61569850 0.23390750 0.63354200 1.0
O O19 1 0.38430150 0.76609250 0.36645800 1.0
O O20 1 0.23850600 0.00000000 0.11188200 1.0
O O21 1 0.76149400 0.00000000 0.88811800 1.0
O O22 1 0.62503100 0.00000000 0.39208800 1.0
O O23 1 0.37496900 0.00000000 0.60791200 1.0
O O24 1 0.48139700 0.23566600 0.14662500 1.0
O O25 1 0.51860300 0.76433400 0.85337500 1.0
O O26 1 0.51860300 0.23566600 0.85337500 1.0
O O27 1 0.48139700 0.76433400 0.14662500 1.0
O O28 1 0.88430150 0.73390750 0.36645800 1.0
O O29 1 0.11569850 0.26609250 0.63354200 1.0
O O30 1 0.11569850 0.73390750 0.63354200 1.0
O O31 1 0.88430150 0.26609250 0.36645800 1.0
O O32 1 0.73850600 0.50000000 0.11188200 1.0
O O33 1 0.26149400 0.50000000 0.88811800 1.0
O O34 1 0.12503100 0.50000000 0.39208800 1.0
O O35 1 0.87496900 0.50000000 0.60791200 1.0
O O36 1 0.98139700 0.73566600 0.14662500 1.0
O O37 1 0.01860300 0.26433400 0.85337500 1.0
O O38 1 0.01860300 0.73566600 0.85337500 1.0
O O39 1 0.98139700 0.26433400 0.14662500 1.0
|
[
[
7.359801382171536,
4.494868826746156,
6.822070670701091
],
[
1.0910365439056788,
0.6709286045836886,
6.854427666637366
],
[
2.396699114728317,
1.5443719658678017,
2.464229503543211
],
[
6.054138811348898,
3.6214254654620435,
11.212268833795246
],
[
0,
0,
0
],
[
4.937976179133289,
3.159344885229588,
4.4423258642067465
],
[
3.512861746943926,
2.0064525461002565,
9.234172473131709
],
[
4.2254189630386065,
2.582898715664921,
6.838249168669227
],
[
5.971592824963719,
2.07739960802214,
5.8896618953771505
],
[
2.479245101113494,
3.088397823307703,
7.786836441961307
],
[
5.1694216639839246,
3.088397823307703,
8.586905759235284
],
[
3.2814162620932894,
2.0773996080221413,
5.089592578103172
],
[
5.364951061004665,
1.886187616101466,
3.0066529851886843
],
[
3.0858868650725495,
3.2796098152283784,
10.669845352149773
],
[
4.47307235293472,
4.432119885347791,
6.005532139244901
],
[
3.977765573142494,
0.7336775459820524,
7.670966198093555
],
[
6.541355141747435,
4.216163723731047,
4.010885606643521
],
[
1.9094827843297788,
0.9496337075987958,
9.665612730694935
],
[
4.61988390385533,
0.9496337075987958,
10.471696912367987
],
[
3.830954022221884,
4.216163723731048,
3.2048014249704693
]
] |
[
[
5.750513692101431,
0,
1.7102258740612817
],
[
2.7003242339757834,
5.165797431329844,
1.4433114879876103
],
[
0,
0,
10.522960975289564
]
] |
[
56,
56,
56,
56,
60,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.371596
| 0
| 0
| 12
| 12
|
[
"Ba",
"Ir",
"Nd",
"O"
] |
mp-1094792
|
mp-1094792
|
Mg3Zr
|
# generated using pymatgen
data_Mg3Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46031300
_cell_length_b 4.46031300
_cell_length_c 4.46031300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Zr
_chemical_formula_sum 'Mg3 Zr1'
_cell_volume 88.73521552
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg3Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46031300
_cell_length_b 4.46031300
_cell_length_c 4.46031300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Zr
_chemical_formula_sum 'Mg3 Zr1'
_cell_volume 88.73521552
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.2301565,
2.2301565,
2.7311540193226645e-16
],
[
2.2301565,
0,
2.2301565
],
[
-1.3655770096613322e-16,
2.2301565,
2.2301565
],
[
0,
0,
0
]
] |
[
[
4.460313,
0,
2.7311540193226645e-16
],
[
-2.7311540193226645e-16,
4.460313,
2.7311540193226645e-16
],
[
0,
0,
4.460313
]
] |
[
12,
12,
12,
40
] |
[
1,
1,
1
] | 0.03614
| 0
| 0.052241
| 221
| 221
|
[
"Mg",
"Zr"
] |
mp-2850
|
mp-2850
|
B2Os
|
# generated using pymatgen
data_B2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88728900
_cell_length_b 4.09124100
_cell_length_c 4.70918700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2Os
_chemical_formula_sum 'B4 Os2'
_cell_volume 55.62771945
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.36196200 0.80591600 1
B B1 1 0.50000000 0.63803800 0.69408400 1
B B2 1 0.00000000 0.36196200 0.19408400 1
B B3 1 0.50000000 0.63803800 0.30591600 1
Os Os4 1 0.00000000 0.84495900 0.00000000 1
Os Os5 1 0.50000000 0.15504100 0.50000000 1
|
# generated using pymatgen
data_B2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88728900
_cell_length_b 4.09124100
_cell_length_c 4.70918700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2Os
_chemical_formula_sum 'B4 Os2'
_cell_volume 55.62771945
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.63803800 0.80591600 1.0
B B1 1 0.50000000 0.36196200 0.69408400 1.0
B B2 1 0.00000000 0.63803800 0.19408400 1.0
B B3 1 0.50000000 0.36196200 0.30591600 1.0
Os Os4 1 0.00000000 0.15504100 0.00000000 1.0
Os Os5 1 0.50000000 0.84495900 0.50000000 1.0
|
[
[
-9.067736641507568e-17,
1.480873774842,
3.795209150292
],
[
1.4436444999999998,
2.610367225158,
3.2685713497080005
],
[
-9.067736641507568e-17,
1.480873774842,
0.9139778497080001
],
[
1.4436444999999998,
2.610367225158,
1.4406156502920004
],
[
-2.1167596833014499e-16,
3.4569309041190004,
2.1167596833014499e-16
],
[
1.4436445,
0.6343100958810001,
2.3545935
]
] |
[
[
2.887289,
0,
1.767954616031681e-16
],
[
-2.5051625975952084e-16,
4.091241,
2.5051625975952084e-16
],
[
0,
0,
4.709187
]
] |
[
5,
5,
5,
5,
76,
76
] |
[
1,
1,
1
] | -0.213002
| 0
| 0
| 59
| 59
|
[
"B",
"Os"
] |
mp-972984
|
mp-972984
|
HoErAl2
|
# generated using pymatgen
data_HoErAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04860382
_cell_length_b 5.04860382
_cell_length_c 5.04860382
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoErAl2
_chemical_formula_sum 'Ho1 Er1 Al2'
_cell_volume 90.99109220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.50000000 0.50000000 0.50000000 1
Al Al2 1 0.75000000 0.75000000 0.75000000 1
Al Al3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_HoErAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13980399
_cell_length_b 7.13980399
_cell_length_c 7.13980399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoErAl2
_chemical_formula_sum 'Ho4 Er4 Al8'
_cell_volume 363.96436779
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.00000000 1.0
Er Er4 1 0.00000000 0.50000000 0.00000000 1.0
Er Er5 1 0.00000000 0.00000000 0.50000000 1.0
Er Er6 1 0.50000000 0.50000000 0.50000000 1.0
Er Er7 1 0.50000000 0.00000000 0.00000000 1.0
Al Al8 1 0.75000000 0.25000000 0.25000000 1.0
Al Al9 1 0.75000000 0.25000000 0.75000000 1.0
Al Al10 1 0.75000000 0.75000000 0.75000000 1.0
Al Al11 1 0.75000000 0.75000000 0.25000000 1.0
Al Al12 1 0.25000000 0.25000000 0.75000000 1.0
Al Al13 1 0.25000000 0.25000000 0.25000000 1.0
Al Al14 1 0.25000000 0.75000000 0.25000000 1.0
Al Al15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.914812774508773,
2.0610838787443297,
5.04860382
],
[
1.4574063872543863,
1.0305419393721644,
2.5243019100000006
],
[
4.37221916176316,
3.0916258181164937,
7.5729057300000004
]
] |
[
[
4.37221916176316,
0,
2.5243019099999997
],
[
1.4574063872543856,
4.122167757488658,
2.5243019099999997
],
[
0,
0,
5.04860382
]
] |
[
67,
68,
13,
13
] |
[
1,
1,
1
] | -0.392185
| 0
| 0.020729
| 225
| 225
|
[
"Ho",
"Er",
"Al"
] |
mp-1104579
|
mp-1104579
|
Ce2H5
|
# generated using pymatgen
data_Ce2H5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70433749
_cell_length_b 6.70433749
_cell_length_c 6.70433749
_cell_angle_alpha 132.19923219
_cell_angle_beta 132.19923219
_cell_angle_gamma 69.91454274
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2H5
_chemical_formula_sum 'Ce4 H10'
_cell_volume 162.16065873
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50649600 0.00649600 0.50000000 1
Ce Ce1 1 0.75649600 0.75649600 0.00000000 1
Ce Ce2 1 0.99350400 0.49350400 0.50000000 1
Ce Ce3 1 0.24350400 0.24350400 0.00000000 1
H H4 1 0.37500000 0.39519600 0.52019600 1
H H5 1 0.87500000 0.85480400 0.47980400 1
H H6 1 0.60480400 0.12500000 0.97980400 1
H H7 1 0.14519600 0.62500000 0.02019600 1
H H8 1 0.37500000 0.85480400 0.97980400 1
H H9 1 0.87500000 0.39519600 0.02019600 1
H H10 1 0.60480400 0.62500000 0.47980400 1
H H11 1 0.14519600 0.12500000 0.52019600 1
H H12 1 0.75000000 0.25000000 0.50000000 1
H H13 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ce2H5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43249400
_cell_length_b 5.43249400
_cell_length_c 10.98947600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2H5
_chemical_formula_sum 'Ce8 H20'
_cell_volume 324.32131706
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.99350400 1.0
Ce Ce1 1 0.50000000 0.50000000 0.74350400 1.0
Ce Ce2 1 0.50000000 0.00000000 0.50649600 1.0
Ce Ce3 1 0.00000000 0.00000000 0.75649600 1.0
Ce Ce4 1 0.00000000 0.50000000 0.49350400 1.0
Ce Ce5 1 0.00000000 0.00000000 0.24350400 1.0
Ce Ce6 1 0.00000000 0.50000000 0.00649600 1.0
Ce Ce7 1 0.50000000 0.50000000 0.25649600 1.0
H H8 1 0.25000000 0.27019600 0.87500000 1.0
H H9 1 0.75000000 0.72980400 0.87500000 1.0
H H10 1 0.22980400 0.75000000 0.62500000 1.0
H H11 1 0.77019600 0.25000000 0.62500000 1.0
H H12 1 0.25000000 0.72980400 0.87500000 1.0
H H13 1 0.75000000 0.27019600 0.87500000 1.0
H H14 1 0.22980400 0.25000000 0.62500000 1.0
H H15 1 0.77019600 0.75000000 0.62500000 1.0
H H16 1 0.50000000 0.00000000 0.75000000 1.0
H H17 1 0.00000000 0.00000000 0.00000000 1.0
H H18 1 0.75000000 0.77019600 0.37500000 1.0
H H19 1 0.25000000 0.22980400 0.37500000 1.0
H H20 1 0.72980400 0.25000000 0.12500000 1.0
H H21 1 0.27019600 0.75000000 0.12500000 1.0
H H22 1 0.75000000 0.22980400 0.37500000 1.0
H H23 1 0.25000000 0.77019600 0.37500000 1.0
H H24 1 0.72980400 0.75000000 0.12500000 1.0
H H25 1 0.27019600 0.25000000 0.12500000 1.0
H H26 1 0.00000000 0.50000000 0.25000000 1.0
H H27 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.5092597669316596,
0.03163521817383949,
-1.0419734106390892
],
[
3.01941337573877,
3.684100370633788,
0.10923281736769475
],
[
4.453061808570727,
2.4033415501327933,
3.3443858672031292
],
[
0.971901020819533,
1.1858531659794767,
2.193179638921109
],
[
1.0287660765864064,
4.162855762911165,
-1.0306681347111402
],
[
3.960376919111472,
1.9245861578554164,
-1.1195694124278526
],
[
2.3942647440865388,
3.0437209603832907,
2.3215006104153595
],
[
0.5992210533321883,
0.6087441920766582,
4.433561849301244
],
[
1.4770447304998544,
1.9245861578554162,
-0.01908815413767247
],
[
3.5120982651980244,
4.162855762911165,
-2.131149393001322
],
[
2.881939734419005,
0.6087441920766585,
3.4219818689807764
],
[
0.11154606299972243,
3.0437209603832907,
3.3330805907358267
],
[
3.4811607877511928,
1.2174883841533162,
1.1512062282820197
],
[
0,
0,
0
]
] |
[
[
4.966664377223235,
0,
-2.200962516580362
],
[
-0.9753499806649318,
4.869953536613265,
-2.200962517130833
],
[
0,
0,
6.7043374899999995
]
] |
[
58,
58,
58,
58,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.639726
| 0
| 0
| 141
| 141
|
[
"Ce",
"H"
] |
mp-1975
|
mp-1975
|
TmN
|
# generated using pymatgen
data_TmN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40285522
_cell_length_b 3.40285522
_cell_length_c 3.40285522
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmN
_chemical_formula_sum 'Tm1 N1'
_cell_volume 27.86220072
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
N N1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TmN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81236400
_cell_length_b 4.81236400
_cell_length_c 4.81236400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmN
_chemical_formula_sum 'Tm4 N4'
_cell_volume 111.44880308
_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 0.00000000 0.50000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.00000000 0.00000000 1.0
N N4 1 0.00000000 0.00000000 0.00000000 1.0
N N5 1 0.00000000 0.50000000 0.50000000 1.0
N N6 1 0.50000000 0.00000000 0.50000000 1.0
N N7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.9646393772803226,
1.389209826261033,
3.40285522
],
[
0,
0,
0
]
] |
[
[
2.946959065920485,
0,
1.7014276099999996
],
[
0.9823196886401608,
2.778419652522065,
1.7014276100000003
],
[
0,
0,
3.4028552199999997
]
] |
[
69,
7
] |
[
1,
1,
1
] | -2.002031
| 0.306
| 0
| 225
| 225
|
[
"Tm",
"N"
] |
mp-1078265
|
mp-1078265
|
Cs2YbCl4
|
# generated using pymatgen
data_Cs2YbCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.50892560
_cell_length_b 9.50892560
_cell_length_c 9.50892560
_cell_angle_alpha 146.98138282
_cell_angle_beta 146.98138282
_cell_angle_gamma 47.39134877
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2YbCl4
_chemical_formula_sum 'Cs2 Yb1 Cl4'
_cell_volume 254.31036965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64409800 0.64409800 0.00000000 1
Cs Cs1 1 0.35590200 0.35590200 0.00000000 1
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.84351200 0.84351200 0.00000000 1
Cl Cl4 1 0.15648800 0.15648800 0.00000000 1
Cl Cl5 1 0.50000000 0.00000000 0.50000000 1
Cl Cl6 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Cs2YbCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40432400
_cell_length_b 5.40432400
_cell_length_c 17.41451201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2YbCl4
_chemical_formula_sum 'Cs4 Yb2 Cl8'
_cell_volume 508.62073984
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85590200 1.0
Cs Cs1 1 0.00000000 0.00000000 0.64409800 1.0
Cs Cs2 1 0.00000000 0.00000000 0.35590200 1.0
Cs Cs3 1 0.50000000 0.50000000 0.14409800 1.0
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl6 1 0.50000000 0.50000000 0.65648800 1.0
Cl Cl7 1 0.00000000 0.00000000 0.84351200 1.0
Cl Cl8 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl9 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl10 1 0.00000000 0.00000000 0.15648800 1.0
Cl Cl11 1 0.50000000 0.50000000 0.34351200 1.0
Cl Cl12 1 0.00000000 0.50000000 0.50000000 1.0
Cl Cl13 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
3.044226757080442,
3.324506105378498,
0.7620837296930512
],
[
1.6821141989238335,
1.836985011467848,
5.675336303569359
],
[
0,
0,
0
],
[
3.9867253124810786,
4.353779694953295,
3.942008297804443
],
[
0.7396156435231971,
0.8077114218930509,
2.4954117354579677
],
[
2.590761534048281,
6.875246845075164e-17,
-0.7678763916221893
],
[
4.953932012050418,
2.580745558423173,
7.205296425009015
]
] |
[
[
5.181523068096562,
0,
-1.535752783244379
],
[
-0.45518211209228604,
5.161491116846346,
-1.5357527834932099
],
[
0,
0,
9.5089256
]
] |
[
55,
55,
70,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.580434
| 5.1321
| 0
| 139
| 139
|
[
"Cl",
"Cs",
"Yb"
] |
mp-30487
|
mp-30487
|
EuCd2
|
# generated using pymatgen
data_EuCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32780674
_cell_length_b 6.32780674
_cell_length_c 6.32780674
_cell_angle_alpha 132.38752350
_cell_angle_beta 102.72401162
_cell_angle_gamma 96.06193314
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCd2
_chemical_formula_sum 'Eu2 Cd4'
_cell_volume 170.81675208
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.70109200 0.95109200 0.75000000 1
Eu Eu1 1 0.29890800 0.04890800 0.25000000 1
Cd Cd2 1 0.72105000 0.66499300 0.05605700 1
Cd Cd3 1 0.89106400 0.33500700 0.55605700 1
Cd Cd4 1 0.27895000 0.33500700 0.94394300 1
Cd Cd5 1 0.10893600 0.66499300 0.44394300 1
|
# generated using pymatgen
data_EuCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10837400
_cell_length_b 7.90213600
_cell_length_c 8.46317400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCd2
_chemical_formula_sum 'Eu4 Cd8'
_cell_volume 341.63350450
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.75000000 0.04890800 1.0
Eu Eu1 1 0.00000000 0.25000000 0.95109200 1.0
Eu Eu2 1 0.50000000 0.25000000 0.54890800 1.0
Eu Eu3 1 0.50000000 0.75000000 0.45109200 1.0
Cd Cd4 1 0.50000000 0.55605700 0.83500700 1.0
Cd Cd5 1 0.00000000 0.55605700 0.66499300 1.0
Cd Cd6 1 0.50000000 0.44394300 0.16499300 1.0
Cd Cd7 1 0.00000000 0.44394300 0.33500700 1.0
Cd Cd8 1 0.00000000 0.05605700 0.33500700 1.0
Cd Cd9 1 0.50000000 0.05605700 0.16499300 1.0
Cd Cd10 1 0.00000000 0.94394300 0.66499300 1.0
Cd Cd11 1 0.50000000 0.94394300 0.83500700 1.0
|
[
[
6.184234434213682,
4.614346948419806,
4.9660174212829435
],
[
0.666325640954397,
1.1614707282335837,
4.817489657858998
],
[
3.9592780772521254,
2.2587143639027825,
3.681374842766966
],
[
2.046920748438409,
1.2767444974242326,
1.6881843367461298
],
[
2.8912819979159545,
3.5171033127506077,
6.102132236374976
],
[
4.8036393267296695,
4.499073179229158,
8.095322742395812
]
] |
[
[
4.673731704261305,
0,
2.061969178778772
],
[
2.176828370906774,
5.77581767665339,
1.3937311607562604
],
[
0,
0,
6.327806739606909
]
] |
[
63,
63,
48,
48,
48,
48
] |
[
1,
1,
1
] | -0.328415
| 0
| 0
| 74
| 74
|
[
"Cd",
"Eu"
] |
mp-1064554
|
mp-1064554
|
BiRh
|
# generated using pymatgen
data_BiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17654692
_cell_length_b 4.17654692
_cell_length_c 5.75025500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001460
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiRh
_chemical_formula_sum 'Bi2 Rh2'
_cell_volume 86.86651568
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.33333300 0.66666700 0.25000000 1
Bi Bi1 1 0.66666700 0.33333300 0.75000000 1
Rh Rh2 1 0.00000000 0.00000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_BiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17654692
_cell_length_b 4.17654692
_cell_length_c 5.75025500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiRh
_chemical_formula_sum 'Bi2 Rh2'
_cell_volume 86.86652840
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.33333333 0.66666667 0.25000000 1.0
Bi Bi1 1 0.66666667 0.33333333 0.75000000 1.0
Rh Rh2 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.0882729991620463,
1.2056653329608438,
4.312691250000001
],
[
2.1551109051686997e-16,
2.411330665921688,
1.4375637500000007
],
[
0,
0,
2.8751275
],
[
0,
0,
0
]
] |
[
[
4.176545998324092,
0,
1.1831191905660577e-15
],
[
-2.0882729991620455,
3.6169959988825315,
2.557397408533368e-16
],
[
0,
0,
5.750255
]
] |
[
83,
83,
45,
45
] |
[
1,
1,
1
] | -0.166398
| 0
| 0
| 194
| 194
|
[
"Bi",
"Rh"
] |
mp-1224783
|
mp-1224783
|
GdDyNi2
|
# generated using pymatgen
data_GdDyNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23721400
_cell_length_b 5.46501200
_cell_length_c 10.68787997
_cell_angle_alpha 82.91412528
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdDyNi2
_chemical_formula_sum 'Gd3 Dy3 Ni6'
_cell_volume 245.60283644
_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
Gd Gd0 1 0.00000000 0.58319400 0.21248800 1
Gd Gd1 1 0.50000000 0.25812200 0.45330600 1
Gd Gd2 1 0.00000000 0.74156200 0.54767600 1
Dy Dy3 1 0.50000000 0.10438700 0.11822000 1
Dy Dy4 1 0.00000000 0.89607700 0.88074600 1
Dy Dy5 1 0.50000000 0.41632500 0.78790400 1
Ni Ni6 1 0.50000000 0.62066900 0.02330200 1
Ni Ni7 1 0.00000000 0.37859100 0.97498000 1
Ni Ni8 1 0.50000000 0.78879200 0.35827900 1
Ni Ni9 1 0.00000000 0.21200100 0.64285400 1
Ni Ni10 1 0.50000000 0.94647100 0.69210600 1
Ni Ni11 1 0.00000000 0.05380700 0.30813600 1
|
# generated using pymatgen
data_GdDyNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46501200
_cell_length_b 4.23721400
_cell_length_c 10.68787997
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.08587472
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdDyNi2
_chemical_formula_sum 'Gd3 Dy3 Ni6'
_cell_volume 245.60283642
_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
Gd Gd0 1 0.41680600 0.00000000 0.21248800 1.0
Gd Gd1 1 0.74187800 0.50000000 0.45330600 1.0
Gd Gd2 1 0.25843800 0.00000000 0.54767600 1.0
Dy Dy3 1 0.89561300 0.50000000 0.11822000 1.0
Dy Dy4 1 0.10392300 0.00000000 0.88074600 1.0
Dy Dy5 1 0.58367500 0.50000000 0.78790400 1.0
Ni Ni6 1 0.37933100 0.50000000 0.02330200 1.0
Ni Ni7 1 0.62140900 0.00000000 0.97498000 1.0
Ni Ni8 1 0.21120800 0.50000000 0.35827900 1.0
Ni Ni9 1 0.78799900 0.00000000 0.64285400 1.0
Ni Ni10 1 0.05352900 0.50000000 0.69210600 1.0
Ni Ni11 1 0.94619300 0.00000000 0.30813600 1.0
|
[
[
-1.3841279223113e-16,
2.2604524394706855,
1.9900579077930396
],
[
2.1186069999999995,
4.023406416629398,
4.344745615711926
],
[
-8.582200159937425e-17,
1.4015796498896969,
5.679270261661757
],
[
2.1186069999999995,
4.85715318558672,
0.6597467466146862
],
[
4.237214,
0.5636027285286487,
9.343248199056623
],
[
2.118607,
3.165428466979966,
8.02754088621587
],
[
2.118607,
2.057215309560933,
-0.006675709858750417
],
[
-2.0635728566180493e-16,
3.3700702244186473,
10.001548473171805
],
[
2.118607,
1.1454384985718165,
3.686857801033425
],
[
4.237214,
4.273533158952751,
6.339519574751261
],
[
2.118607,
0.2903023436141194,
7.3610594632828255
],
[
4.237214,
5.131462299151369,
2.655447825969961
]
] |
[
[
4.237214,
0,
2.594545281201176e-16
],
[
-3.320796539184417e-16,
5.423272312468354,
-0.6741465604437562
],
[
0,
0,
10.68787997
]
] |
[
64,
64,
64,
66,
66,
66,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.430859
| 0
| 0.001369
| 6
| 6
|
[
"Dy",
"Gd",
"Ni"
] |
mp-1215420
|
mp-1215420
|
Zr3TaFe8
|
# generated using pymatgen
data_Zr3TaFe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54957214
_cell_length_b 8.54957214
_cell_length_c 8.54957171
_cell_angle_alpha 33.52298369
_cell_angle_beta 33.52298369
_cell_angle_gamma 33.52298688
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3TaFe8
_chemical_formula_sum 'Zr3 Ta1 Fe8'
_cell_volume 169.76836052
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62502300 0.62502300 0.62502300 1
Zr Zr1 1 0.00093300 0.00093300 0.00093300 1
Zr Zr2 1 0.49910600 0.49910600 0.49910600 1
Ta Ta3 1 0.12494700 0.12494700 0.12494700 1
Fe Fe4 1 0.56360200 0.06410200 0.56360200 1
Fe Fe5 1 0.06198300 0.55992300 0.06198300 1
Fe Fe6 1 0.06410200 0.56360200 0.56360200 1
Fe Fe7 1 0.55992300 0.06198300 0.06198300 1
Fe Fe8 1 0.81227700 0.81227700 0.81227700 1
Fe Fe9 1 0.31251900 0.31251900 0.31251900 1
Fe Fe10 1 0.56360200 0.56360200 0.06410200 1
Fe Fe11 1 0.06198300 0.06198300 0.55992300 1
|
# generated using pymatgen
data_Zr3TaFe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93119371
_cell_length_b 4.93119371
_cell_length_c 24.18484279
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3TaFe8
_chemical_formula_sum 'Zr9 Ta3 Fe24'
_cell_volume 509.30510129
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333333 0.66666667 0.29168967 1.0
Zr Zr1 1 0.00000000 0.00000000 0.00093300 1.0
Zr Zr2 1 0.33333333 0.66666667 0.16577267 1.0
Zr Zr3 1 0.00000000 0.00000000 0.62502300 1.0
Zr Zr4 1 0.66666667 0.33333333 0.33426633 1.0
Zr Zr5 1 0.00000000 0.00000000 0.49910600 1.0
Zr Zr6 1 0.66666667 0.33333333 0.95835633 1.0
Zr Zr7 1 0.33333333 0.66666667 0.66759967 1.0
Zr Zr8 1 0.66666667 0.33333333 0.83243933 1.0
Ta Ta9 1 0.00000000 0.00000000 0.12494700 1.0
Ta Ta10 1 0.66666667 0.33333333 0.45828033 1.0
Ta Ta11 1 0.33333333 0.66666667 0.79161367 1.0
Fe Fe12 1 0.49983333 0.50016667 0.06376867 1.0
Fe Fe13 1 0.83402000 0.16598000 0.22796300 1.0
Fe Fe14 1 0.00033333 0.50016667 0.06376867 1.0
Fe Fe15 1 0.33196000 0.16598000 0.22796300 1.0
Fe Fe16 1 0.66666667 0.33333333 0.14561033 1.0
Fe Fe17 1 0.00000000 0.00000000 0.31251900 1.0
Fe Fe18 1 0.49983333 0.99966667 0.06376867 1.0
Fe Fe19 1 0.83402000 0.66804000 0.22796300 1.0
Fe Fe20 1 0.16650000 0.83350000 0.39710200 1.0
Fe Fe21 1 0.50068667 0.49931333 0.56129633 1.0
Fe Fe22 1 0.66700000 0.83350000 0.39710200 1.0
Fe Fe23 1 0.99862667 0.49931333 0.56129633 1.0
Fe Fe24 1 0.33333333 0.66666667 0.47894367 1.0
Fe Fe25 1 0.66666667 0.33333333 0.64585233 1.0
Fe Fe26 1 0.16650000 0.33300000 0.39710200 1.0
Fe Fe27 1 0.50068667 0.00137333 0.56129633 1.0
Fe Fe28 1 0.83316667 0.16683333 0.73043533 1.0
Fe Fe29 1 0.16735333 0.83264667 0.89462967 1.0
Fe Fe30 1 0.33366667 0.16683333 0.73043533 1.0
Fe Fe31 1 0.66529333 0.83264667 0.89462967 1.0
Fe Fe32 1 0.00000000 0.00000000 0.81227700 1.0
Fe Fe33 1 0.33333333 0.66666667 0.97918567 1.0
Fe Fe34 1 0.83316667 0.66633333 0.73043533 1.0
Fe Fe35 1 0.16735333 0.33470667 0.89462967 1.0
|
[
[
4.292888777768446,
2.628520829374817,
2.845794717050538
],
[
0.0064081885461142385,
0.00392371150150747,
8.528295094035705
],
[
3.428044322075984,
2.0989795848567927,
5.717271300519126
],
[
0.858182137482675,
0.525461930309597,
5.70021550968829
],
[
1.5125452225974192,
2.3702161304100895,
7.806644076610711
],
[
2.7768377507744626,
0.2606681779184754,
3.5870250695866424
],
[
2.7987576532333334,
0.2695795869985336,
7.806644076610713
],
[
1.494642319921916,
2.354744174768025,
3.5870250695866424
],
[
5.579018400505933,
3.4160135126580746,
7.125129078949591
],
[
2.1464959016538856,
1.3142919557766484,
1.4227263246348805
],
[
3.871026667703191,
2.3702161304100895,
8.516982130400244
],
[
0.4257221336053578,
0.2606681779184754,
2.878905488998135
]
] |
[
[
4.721684574786329,
0,
1.4220982057848486
],
[
2.1466847136533684,
4.2054785653885,
1.4220982057848486
],
[
0,
0,
8.54957171
]
] |
[
40,
40,
40,
73,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.245826
| 0
| 0.013507
| 160
| 160
|
[
"Fe",
"Ta",
"Zr"
] |
mp-1027143
|
mp-1027143
|
MoWSeS3
|
# generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22254763
_cell_length_b 3.22254763
_cell_length_c 36.38927600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999230
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoWSeS3
_chemical_formula_sum 'Mo2 W2 Se2 S6'
_cell_volume 327.26741726
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09389600 1
Mo Mo1 1 0.00000000 0.00000000 0.46966100 1
W W2 1 0.33333300 0.66666700 0.28178000 1
W W3 1 0.33333300 0.66666700 0.65754000 1
Se Se4 1 0.00000000 0.00000000 0.32908000 1
Se Se5 1 0.00000000 0.00000000 0.23452300 1
S S6 1 0.00000000 0.00000000 0.70044100 1
S S7 1 0.33333300 0.66666700 0.05118000 1
S S8 1 0.33333300 0.66666700 0.42696100 1
S S9 1 0.33333300 0.66666700 0.13664100 1
S S10 1 0.33333300 0.66666700 0.51239900 1
S S11 1 0.00000000 0.00000000 0.61464800 1
|
# generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22254763
_cell_length_b 3.22254763
_cell_length_c 36.38927600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoWSeS3
_chemical_formula_sum 'Mo2 W2 Se2 S6'
_cell_volume 327.26739288
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09389600 1.0
Mo Mo1 1 0.00000000 0.00000000 0.46966100 1.0
W W2 1 0.33333333 0.66666667 0.28178000 1.0
W W3 1 0.33333333 0.66666667 0.65754000 1.0
Se Se4 1 0.00000000 0.00000000 0.32908000 1.0
Se Se5 1 0.00000000 0.00000000 0.23452300 1.0
S S6 1 0.00000000 0.00000000 0.70044100 1.0
S S7 1 0.33333333 0.66666667 0.05118000 1.0
S S8 1 0.33333333 0.66666667 0.42696100 1.0
S S9 1 0.33333333 0.66666667 0.13664100 1.0
S S10 1 0.33333333 0.66666667 0.51239900 1.0
S S11 1 0.00000000 0.00000000 0.61464800 1.0
|
[
[
0,
0,
32.972468540704
],
[
0,
0,
19.298652244563996
],
[
1.6112740025288395,
0.9302693347385005,
26.135505808720005
],
[
1.6112740025288395,
0.9302693347385005,
12.461871458960001
],
[
0,
0,
24.41429305392
],
[
0,
0,
27.855153824652
],
[
0,
0,
10.900735129284001
],
[
1.6112740025288395,
0.9302693347385005,
34.526872854320004
],
[
1.6112740025288395,
0.9302693347385005,
20.852474329764004
],
[
1.6112740025288395,
0.9302693347385005,
31.417008938084003
],
[
1.6112740025288395,
0.9302693347385005,
17.743447366876
],
[
0,
0,
14.022680285152003
]
] |
[
[
3.222548005057678,
0,
9.128735536096087e-16
],
[
-1.6112740025288386,
2.7908080042155015,
1.9732413200896945e-16
],
[
0,
0,
36.389276
]
] |
[
42,
42,
74,
74,
34,
34,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.095869
| 0.636
| 0.051002
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-1078709
|
mp-1078709
|
Na2BiAu
|
# generated using pymatgen
data_Na2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12549383
_cell_length_b 6.12549383
_cell_length_c 6.06685400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.89994128
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2BiAu
_chemical_formula_sum 'Na4 Bi2 Au2'
_cell_volume 221.89324947
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50104100 0.13810600 0.25000000 1
Na Na1 1 0.86189400 0.49895900 0.75000000 1
Na Na2 1 0.49895900 0.86189400 0.75000000 1
Na Na3 1 0.13810600 0.50104100 0.25000000 1
Bi Bi4 1 0.68987700 0.68987700 0.25000000 1
Bi Bi5 1 0.31012300 0.31012300 0.75000000 1
Au Au6 1 0.00000000 0.00000000 0.50000000 1
Au Au7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Na2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63478800
_cell_length_b 9.58106000
_cell_length_c 6.06685400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2BiAu
_chemical_formula_sum 'Na8 Bi4 Au4'
_cell_volume 443.78649928
_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 0.31957350 0.18146750 0.25000000 1.0
Na Na1 1 0.68042650 0.18146750 0.75000000 1.0
Na Na2 1 0.68042650 0.81853250 0.75000000 1.0
Na Na3 1 0.31957350 0.81853250 0.25000000 1.0
Na Na4 1 0.81957350 0.68146750 0.25000000 1.0
Na Na5 1 0.18042650 0.68146750 0.75000000 1.0
Na Na6 1 0.18042650 0.31853250 0.75000000 1.0
Na Na7 1 0.81957350 0.31853250 0.25000000 1.0
Bi Bi8 1 0.68987700 0.00000000 0.25000000 1.0
Bi Bi9 1 0.31012300 0.00000000 0.75000000 1.0
Bi Bi10 1 0.18987700 0.50000000 0.25000000 1.0
Bi Bi11 1 0.81012300 0.50000000 0.75000000 1.0
Au Au12 1 0.00000000 0.00000000 0.50000000 1.0
Au Au13 1 0.00000000 0.00000000 0.00000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.5501405,
0.8246164362290347,
2.8802620676393516
],
[
1.5167134999999998,
2.9792318393437136,
4.597194413729044
],
[
1.5167134999999998,
5.146278646019635,
1.877720673503696
],
[
4.5501405,
2.9916632429049557,
0.16078832741400395
],
[
4.5501405,
4.119183186656465,
3.2824228595115423
],
[
1.5167134999999998,
1.8517118955922038,
1.4755598816315054
],
[
3.033427,
0,
1.857438332998579e-16
],
[
0,
0,
0
]
] |
[
[
6.066854,
0,
3.714876665997158e-16
],
[
-3.656118775260252e-16,
5.970895082248669,
-1.3675110888569524
],
[
0,
0,
6.12549383
]
] |
[
11,
11,
11,
11,
83,
83,
79,
79
] |
[
1,
1,
1
] | -0.373702
| 0.5701
| 0
| 63
| 63
|
[
"Au",
"Bi",
"Na"
] |
mp-1518389
|
mp-1518389
|
SrEuNbCrO6
|
# generated using pymatgen
data_SrEuNbCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66827240
_cell_length_b 5.66827240
_cell_length_c 5.66827240
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuNbCrO6
_chemical_formula_sum 'Sr1 Eu1 Nb1 Cr1 O6'
_cell_volume 128.77665514
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Nb Nb2 1 0.50000000 0.50000000 0.50000000 1
Cr Cr3 1 0.00000000 -0.00000000 -0.00000000 1
O O4 1 0.75114371 0.24885629 0.24885629 1
O O5 1 0.24885629 0.75114371 0.75114371 1
O O6 1 0.75114371 0.24885629 0.75114371 1
O O7 1 0.24885629 0.75114371 0.24885629 1
O O8 1 0.75114371 0.75114371 0.24885629 1
O O9 1 0.24885629 0.24885629 0.75114371 1
|
# generated using pymatgen
data_SrEuNbCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01614770
_cell_length_b 8.01614770
_cell_length_c 8.01614770
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuNbCrO6
_chemical_formula_sum 'Sr4 Eu4 Nb4 Cr4 O24'
_cell_volume 515.10662120
_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 0.75000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Nb Nb8 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb9 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb10 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb11 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr12 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr13 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr14 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.24885629 1.0
O O17 1 0.00000000 0.00000000 0.75114371 1.0
O O18 1 0.00000000 0.74885629 0.50000000 1.0
O O19 1 0.00000000 0.25114371 0.50000000 1.0
O O20 1 0.75114371 0.00000000 0.00000000 1.0
O O21 1 0.74885629 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.74885629 1.0
O O23 1 0.00000000 0.50000000 0.25114371 1.0
O O24 1 0.00000000 0.24885629 0.00000000 1.0
O O25 1 0.00000000 0.75114371 0.00000000 1.0
O O26 1 0.75114371 0.50000000 0.50000000 1.0
O O27 1 0.74885629 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.74885629 1.0
O O29 1 0.50000000 0.00000000 0.25114371 1.0
O O30 1 0.50000000 0.74885629 0.00000000 1.0
O O31 1 0.50000000 0.25114371 0.00000000 1.0
O O32 1 0.25114371 0.00000000 0.50000000 1.0
O O33 1 0.24885629 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.24885629 1.0
O O35 1 0.50000000 0.50000000 0.75114371 1.0
O O36 1 0.50000000 0.24885629 0.50000000 1.0
O O37 1 0.50000000 0.75114371 0.50000000 1.0
O O38 1 0.25114371 0.50000000 0.00000000 1.0
O O39 1 0.24885629 0.50000000 0.50000000 1.0
|
[
[
1.6362892979900632,
1.1570312585917486,
2.8341362000000005
],
[
4.90886789397019,
3.4710937757752465,
8.5024086
],
[
3.2725785959801272,
2.314062517183497,
5.668272400000001
],
[
0,
0,
0
],
[
2.4506910661190875,
3.4763870086583033,
4.244721440173397
],
[
4.094466125841168,
1.151738025708693,
7.091823359826606
],
[
4.094466125841168,
1.151738025708693,
4.244721440173397
],
[
2.4506910661190875,
3.4763870086583033,
7.091823359826606
],
[
4.916353655702208,
3.476387008658302,
5.668272400000002
],
[
1.6288035362580464,
1.151738025708693,
5.6682724
]
] |
[
[
4.90886789397019,
0,
2.834136200000001
],
[
1.6362892979900632,
4.628125034366996,
2.8341362000000005
],
[
0,
0,
5.6682724
]
] |
[
38,
63,
41,
24,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.07023
| 0
| 0.009353
| 216
| 216
|
[
"Cr",
"Eu",
"Nb",
"O",
"Sr"
] |
mp-976793
|
mp-976793
|
LiEr2Ga
|
# generated using pymatgen
data_LiEr2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05008592
_cell_length_b 5.05008592
_cell_length_c 5.05008592
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEr2Ga
_chemical_formula_sum 'Li1 Er2 Ga1'
_cell_volume 91.07125126
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Er Er2 1 0.25000000 0.25000000 0.25000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiEr2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14190000
_cell_length_b 7.14190000
_cell_length_c 7.14190000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEr2Ga
_chemical_formula_sum 'Li4 Er8 Ga4'
_cell_volume 364.28500493
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Er Er4 1 0.75000000 0.25000000 0.25000000 1.0
Er Er5 1 0.75000000 0.25000000 0.75000000 1.0
Er Er6 1 0.75000000 0.75000000 0.75000000 1.0
Er Er7 1 0.75000000 0.75000000 0.25000000 1.0
Er Er8 1 0.25000000 0.25000000 0.75000000 1.0
Er Er9 1 0.25000000 0.25000000 0.25000000 1.0
Er Er10 1 0.25000000 0.75000000 0.25000000 1.0
Er Er11 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.9156684653427396,
2.061688943535625,
5.050085920000001
],
[
1.4578342326713696,
1.030844471767813,
2.5250429600000004
],
[
4.373502698014109,
3.0925334153034374,
7.575128880000001
],
[
0,
0,
0
]
] |
[
[
4.373502698014109,
0,
2.525042960000001
],
[
1.4578342326713685,
4.12337788707125,
2.5250429600000004
],
[
0,
0,
5.05008592
]
] |
[
3,
68,
68,
31
] |
[
1,
1,
1
] | -0.31233
| 0
| 0.027004
| 225
| 225
|
[
"Li",
"Er",
"Ga"
] |
mp-1525
|
mp-1525
|
CeTe
|
# generated using pymatgen
data_CeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48306124
_cell_length_b 4.48306124
_cell_length_c 4.48306124
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTe
_chemical_formula_sum 'Ce1 Te1'
_cell_volume 63.71020688
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Te Te1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34000601
_cell_length_b 6.34000601
_cell_length_c 6.34000601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTe
_chemical_formula_sum 'Ce4 Te4'
_cell_volume 254.84082831
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.00000000 0.50000000 0.00000000 1.0
Te Te5 1 0.00000000 0.00000000 0.50000000 1.0
Te Te6 1 0.50000000 0.50000000 0.50000000 1.0
Te Te7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.5882966137075774,
1.8302020872748057,
4.48306124
]
] |
[
[
3.882444920561366,
0,
2.2415306200000003
],
[
1.2941483068537887,
3.6604041745496114,
2.2415306200000003
],
[
0,
0,
4.48306124
]
] |
[
58,
52
] |
[
1,
1,
1
] | -1.573799
| 0
| 0
| 225
| 225
|
[
"Ce",
"Te"
] |
mp-1078693
|
mp-1078693
|
BaCdSbF
|
# generated using pymatgen
data_BaCdSbF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66269000
_cell_length_b 4.66269000
_cell_length_c 9.87284700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdSbF
_chemical_formula_sum 'Ba2 Cd2 Sb2 F2'
_cell_volume 214.64238793
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.64218500 1
Ba Ba1 1 0.50000000 0.00000000 0.35781500 1
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
Sb Sb4 1 0.00000000 0.50000000 0.18711000 1
Sb Sb5 1 0.50000000 0.00000000 0.81289000 1
F F6 1 0.50000000 0.50000000 0.50000000 1
F F7 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_BaCdSbF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66269000
_cell_length_b 4.66269000
_cell_length_c 9.87284700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdSbF
_chemical_formula_sum 'Ba2 Cd2 Sb2 F2'
_cell_volume 214.64238793
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.64218500 1.0
Ba Ba1 1 0.50000000 0.00000000 0.35781500 1.0
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.18711000 1.0
Sb Sb5 1 0.50000000 0.00000000 0.81289000 1.0
F F6 1 0.50000000 0.50000000 0.50000000 1.0
F F7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
-1.427537095979093e-16,
2.331345,
6.340194250695
],
[
2.331345,
0,
3.532652749305
],
[
2.331345,
2.331345,
2.855074191958186e-16
],
[
0,
0,
0
],
[
-1.427537095979093e-16,
2.331345,
1.8473084021700001
],
[
2.331345,
0,
8.02553859783
],
[
2.331345,
2.331345,
4.9364235
],
[
0,
0,
4.9364235
]
] |
[
[
4.66269,
0,
2.855074191958186e-16
],
[
-2.855074191958186e-16,
4.66269,
2.855074191958186e-16
],
[
0,
0,
9.872847
]
] |
[
56,
56,
48,
48,
51,
51,
9,
9
] |
[
1,
1,
1
] | -1.956167
| 0.2897
| 0
| 129
| 129
|
[
"Ba",
"Cd",
"F",
"Sb"
] |
mp-1025554
|
mp-1025554
|
PrSi2Ag
|
# generated using pymatgen
data_PrSi2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07992910
_cell_length_b 9.07992910
_cell_length_c 4.24979100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.67747278
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSi2Ag
_chemical_formula_sum 'Pr2 Si4 Ag2'
_cell_volume 160.82150887
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59701200 0.40298800 0.25000000 1
Pr Pr1 1 0.40298800 0.59701200 0.75000000 1
Si Si2 1 0.96746700 0.03253300 0.25000000 1
Si Si3 1 0.03253300 0.96746700 0.75000000 1
Si Si4 1 0.83531600 0.16468400 0.25000000 1
Si Si5 1 0.16468400 0.83531600 0.75000000 1
Ag Ag6 1 0.25164600 0.74835400 0.25000000 1
Ag Ag7 1 0.74835400 0.25164600 0.75000000 1
|
# generated using pymatgen
data_PrSi2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28901800
_cell_length_b 17.64609799
_cell_length_c 4.24979100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSi2Ag
_chemical_formula_sum 'Pr4 Si8 Ag4'
_cell_volume 321.64301761
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.40298800 0.75000000 1.0
Pr Pr1 1 0.50000000 0.09701200 0.25000000 1.0
Pr Pr2 1 0.50000000 0.90298800 0.75000000 1.0
Pr Pr3 1 0.00000000 0.59701200 0.25000000 1.0
Si Si4 1 0.00000000 0.03253300 0.75000000 1.0
Si Si5 1 0.50000000 0.46746700 0.25000000 1.0
Si Si6 1 0.00000000 0.16468400 0.75000000 1.0
Si Si7 1 0.50000000 0.33531600 0.25000000 1.0
Si Si8 1 0.50000000 0.53253300 0.75000000 1.0
Si Si9 1 0.00000000 0.96746700 0.25000000 1.0
Si Si10 1 0.50000000 0.66468400 0.75000000 1.0
Si Si11 1 0.00000000 0.83531600 0.25000000 1.0
Ag Ag12 1 0.50000000 0.24835400 0.75000000 1.0
Ag Ag13 1 0.00000000 0.25164600 0.25000000 1.0
Ag Ag14 1 0.00000000 0.74835400 0.75000000 1.0
Ag Ag15 1 0.50000000 0.75164600 0.25000000 1.0
|
[
[
3.1873432500000005,
1.6795240091829553,
6.909983883245065
],
[
1.0624477500000005,
2.488153463056802,
1.1569595867695883
],
[
3.18734325,
0.13558705120437614,
0.5578392053202874
],
[
1.0624477500000007,
4.032090421035381,
7.509104264694366
],
[
3.18734325,
0.6863497968383329,
2.823815562320294
],
[
1.0624477500000007,
3.481327675401425,
5.24312790769436
],
[
3.1873432500000005,
3.1188981070605113,
3.7520015752607456
],
[
1.0624477500000002,
1.048779365179246,
4.3149418947539075
]
] |
[
[
4.249791,
0,
2.6022464725976145e-16
],
[
6.702136539655824e-16,
4.167677472239757,
-1.0129856299853464
],
[
0,
0,
9.0799291
]
] |
[
59,
59,
14,
14,
14,
14,
47,
47
] |
[
1,
1,
1
] | -0.514661
| 0
| 0
| 63
| 63
|
[
"Pr",
"Si",
"Ag"
] |
mp-1223866
|
mp-1223866
|
In2Te3
|
# generated using pymatgen
data_In2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47418300
_cell_length_b 6.44871662
_cell_length_c 7.76818910
_cell_angle_alpha 65.52297559
_cell_angle_beta 73.26287128
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Te3
_chemical_formula_sum 'In2 Te3'
_cell_volume 193.50901449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50529700 0.74535100 0.98940600 1
In In1 1 0.82787400 0.06789000 0.34425300 1
Te Te2 1 0.01415400 0.03758800 0.97169100 1
Te Te3 1 0.66665300 0.63983600 0.66669500 1
Te Te4 1 0.31902200 0.34233500 0.36195600 1
|
# generated using pymatgen
data_In2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47418300
_cell_length_b 6.44871662
_cell_length_c 13.41356819
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Te3
_chemical_formula_sum 'In4 Te6'
_cell_volume 387.01817242
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.24005400 0.16130700 1.0
In In1 1 0.00000000 0.24005400 0.83869300 1.0
In In2 1 0.50000000 0.74005400 0.66130700 1.0
In In3 1 0.50000000 0.74005400 0.33869300 1.0
Te Te4 1 0.50000000 0.52343350 0.15244950 1.0
Te Te5 1 0.00000000 0.97316933 0.00000000 1.0
Te Te6 1 0.50000000 0.52343350 0.84755050 1.0
Te Te7 1 0.00000000 0.02343350 0.65244950 1.0
Te Te8 1 0.50000000 0.47316933 0.50000000 1.0
Te Te9 1 0.00000000 0.02343350 0.34755050 1.0
|
[
[
1.566132155170802,
4.333392300898044,
-2.5602616905675006
],
[
3.4925880897634696,
0.39470531777373113,
3.845874515025665
],
[
0.030447429837066775,
0.21853267763262635,
0.10124037459890955
],
[
2.3423233636066034,
3.719939191384195,
0.02084087912262777
],
[
1.0918309127967352,
1.99029967535823,
3.630712762536575
]
] |
[
[
4.284639222984345,
0,
-1.2884798199246732
],
[
-0.8034914963359782,
5.813894797079556,
-2.6718859909942405
],
[
0,
0,
7.768188812018603
]
] |
[
49,
49,
52,
52,
52
] |
[
1,
1,
1
] | -0.552711
| 0.1365
| 0.004664
| 44
| 44
|
[
"In",
"Te"
] |
mp-1184039
|
mp-1184039
|
Eu2PdAu
|
# generated using pymatgen
data_Eu2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24129749
_cell_length_b 5.24129749
_cell_length_c 5.24129749
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2PdAu
_chemical_formula_sum 'Eu2 Pd1 Au1'
_cell_volume 101.81257802
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Eu2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41231399
_cell_length_b 7.41231399
_cell_length_c 7.41231399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2PdAu
_chemical_formula_sum 'Eu8 Pd4 Au4'
_cell_volume 407.25031122
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd11 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
|
[
[
4.539096775131615,
3.2096261101575543,
7.8619462350000004
],
[
1.513032258377205,
1.069875370052518,
2.620648745000001
],
[
0,
0,
0
],
[
3.02606451675441,
2.139750740105036,
5.241297490000001
]
] |
[
[
4.539096775131615,
0,
2.6206487450000004
],
[
1.5130322583772051,
4.279501480210072,
2.6206487450000004
],
[
0,
0,
5.24129749
]
] |
[
63,
63,
46,
79
] |
[
1,
1,
1
] | -0.720013
| 0
| 0.039086
| 225
| 225
|
[
"Au",
"Eu",
"Pd"
] |
mp-2074
|
mp-2074
|
Li3Sb
|
# generated using pymatgen
data_Li3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63986075
_cell_length_b 4.63986075
_cell_length_c 4.63986075
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Sb
_chemical_formula_sum 'Li3 Sb1'
_cell_volume 70.63172984
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Li Li2 1 0.25000000 0.25000000 0.25000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56175400
_cell_length_b 6.56175400
_cell_length_c 6.56175400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Sb
_chemical_formula_sum 'Li12 Sb4'
_cell_volume 282.52691938
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.25000000 0.75000000 1.0
Li Li3 1 0.00000000 0.00000000 0.50000000 1.0
Li Li4 1 0.75000000 0.75000000 0.75000000 1.0
Li Li5 1 0.75000000 0.75000000 0.25000000 1.0
Li Li6 1 0.50000000 0.50000000 0.50000000 1.0
Li Li7 1 0.25000000 0.25000000 0.75000000 1.0
Li Li8 1 0.25000000 0.25000000 0.25000000 1.0
Li Li9 1 0.50000000 0.00000000 0.00000000 1.0
Li Li10 1 0.25000000 0.75000000 0.25000000 1.0
Li Li11 1 0.25000000 0.75000000 0.75000000 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
|
[
[
2.678824853014879,
1.894215219177877,
4.639860749999999
],
[
1.3394124265074392,
0.9471076095889378,
2.3199303749999993
],
[
4.018237279522318,
2.841322828766816,
6.959791124999999
],
[
0,
0,
0
]
] |
[
[
4.018237279522319,
0,
2.3199303749999998
],
[
1.3394124265074387,
3.7884304383557548,
2.3199303749999993
],
[
0,
0,
4.6398607499999995
]
] |
[
3,
3,
3,
51
] |
[
1,
1,
1
] | -0.685158
| 0.8067
| 0
| 225
| 225
|
[
"Li",
"Sb"
] |
mp-19311
|
mp-19311
|
V2CoO6
|
# generated using pymatgen
data_V2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58512043
_cell_length_b 5.13342126
_cell_length_c 13.57456007
_cell_angle_alpha 81.93894687
_cell_angle_beta 97.59772698
_cell_angle_gamma 110.44850861
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CoO6
_chemical_formula_sum 'V4 Co2 O12'
_cell_volume 230.83551299
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76241600 0.89029100 0.65971900 1
V V1 1 0.21231200 0.10946900 0.34023300 1
V V2 1 0.76299100 0.39041000 0.16073200 1
V V3 1 0.21202100 0.60983700 0.83932700 1
Co Co4 1 0.98736600 0.49989700 0.49996200 1
Co Co5 1 0.98753500 0.00014500 0.00003500 1
O O6 1 0.71252000 0.15339800 0.29675500 1
O O7 1 0.71153900 0.65261500 0.79561900 1
O O8 1 0.26351200 0.34770000 0.20445300 1
O O9 1 0.26219200 0.84635500 0.70319900 1
O O10 1 0.05841400 0.76399900 0.37798700 1
O O11 1 0.05903400 0.26513400 0.87808400 1
O O12 1 0.91610500 0.73511400 0.12197200 1
O O13 1 0.91637100 0.23569900 0.62191100 1
O O14 1 0.35338600 0.28848100 0.44312000 1
O O15 1 0.35409900 0.79126800 0.94168600 1
O O16 1 0.62094700 0.20903600 0.05835000 1
O O17 1 0.62124000 0.71115300 0.55685900 1
|
# generated using pymatgen
data_V2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.61989341
_cell_length_b 3.58512043
_cell_length_c 6.91153719
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.44254966
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CoO6
_chemical_formula_sum 'V4 Co2 O12'
_cell_volume 230.83551932
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77527825 0.00000000 0.32045400 1.0
V V1 1 0.72472175 0.50000000 0.67954600 1.0
V V2 1 0.27527825 0.50000000 0.32045400 1.0
V V3 1 0.22472175 0.00000000 0.67954600 1.0
Co Co4 1 0.50000000 0.50000000 0.00000000 1.0
Co Co5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.72458700 0.00000000 0.59237700 1.0
O O7 1 0.77541300 0.50000000 0.40762300 1.0
O O8 1 0.57129125 0.50000000 0.75607400 1.0
O O9 1 0.92870875 0.00000000 0.24392600 1.0
O O10 1 0.86612900 0.50000000 0.88480900 1.0
O O11 1 0.63387100 0.00000000 0.11519100 1.0
O O12 1 0.22458700 0.50000000 0.59237700 1.0
O O13 1 0.27541300 0.00000000 0.40762300 1.0
O O14 1 0.07129125 0.00000000 0.75607400 1.0
O O15 1 0.42870875 0.50000000 0.24392600 1.0
O O16 1 0.36612900 0.00000000 0.88480900 1.0
O O17 1 0.13387100 0.50000000 0.11519100 1.0
|
[
[
2.2788439827584948,
4.2602461577837065,
9.695618145816718
],
[
2.897551861888103,
0.5238342144831571,
5.057633865390853
],
[
1.4211707956073218,
1.8682011864214472,
2.562674556805421
],
[
3.754957015141122,
2.918209592284255,
12.192233466146828
],
[
4.365123451751648,
2.392121535023494,
7.612876517701813
],
[
3.509110375121908,
0.0006938581799418813,
0.4674576616111536
],
[
1.1949857416722285,
0.7340445316325841,
4.262508654315766
],
[
2.0528762948309507,
3.1229121110535916,
11.39348534715306
],
[
3.1232186583686308,
1.6638240632123593,
3.3616281735494473
],
[
3.9813590286108114,
4.050002344032489,
10.490760269975304
],
[
4.564611347038346,
3.655910038740809,
6.113486506462768
],
[
3.7084818844549616,
1.2687268598669705,
12.542785267675686
],
[
1.468106078283871,
3.5176887040675595,
2.2121437510522846
],
[
0.6122931737216771,
1.1278736493387687,
8.63906973287091
],
[
2.703519801142692,
1.380447597295268,
6.516349429768669
],
[
3.5619135655644465,
3.786398443629327,
13.645101957101224
],
[
1.614311817490351,
1.0002850931195246,
1.1095348509748633
],
[
2.472649695953122,
3.4030298361393703,
8.237177058428589
]
] |
[
[
3.5537999654317867,
0,
0.47285759304511377
],
[
1.7117948483147545,
4.785228827185388,
0.7190608680205405
],
[
0,
0,
13.573971549489256
]
] |
[
23,
23,
23,
23,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.116035
| 2.0224
| 0.008926
| 12
| 12
|
[
"V",
"Co",
"O"
] |
mp-558860
|
mp-558860
|
Ba2YFe3O8
|
# generated using pymatgen
data_Ba2YFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96854300
_cell_length_b 3.96854300
_cell_length_c 12.09296800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YFe3O8
_chemical_formula_sum 'Ba2 Y1 Fe3 O8'
_cell_volume 190.45618655
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16239900 1
Ba Ba1 1 0.50000000 0.50000000 0.83760100 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.33950900 1
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1
Fe Fe5 1 0.00000000 0.00000000 0.66049100 1
O O6 1 0.00000000 0.50000000 0.38372200 1
O O7 1 0.50000000 0.00000000 0.38372200 1
O O8 1 0.50000000 0.00000000 0.00000000 1
O O9 1 0.00000000 0.00000000 0.18464200 1
O O10 1 0.00000000 0.50000000 0.61627800 1
O O11 1 0.50000000 0.00000000 0.61627800 1
O O12 1 0.00000000 0.00000000 0.81535800 1
O O13 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ba2YFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96854300
_cell_length_b 3.96854300
_cell_length_c 12.09296800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YFe3O8
_chemical_formula_sum 'Ba2 Y1 Fe3 O8'
_cell_volume 190.45618655
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16239900 1.0
Ba Ba1 1 0.50000000 0.50000000 0.83760100 1.0
Y Y2 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.33950900 1.0
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.66049100 1.0
O O6 1 0.00000000 0.50000000 0.38372200 1.0
O O7 1 0.50000000 0.00000000 0.38372200 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.00000000 0.18464200 1.0
O O10 1 0.00000000 0.50000000 0.61627800 1.0
O O11 1 0.50000000 0.00000000 0.61627800 1.0
O O12 1 0.00000000 0.00000000 0.81535800 1.0
O O13 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
1.9842714999999997,
1.9842715,
1.9638859102320003
],
[
1.9842714999999997,
1.9842715,
10.129082089768001
],
[
1.9842714999999997,
1.9842715,
6.046484
],
[
0,
0,
4.105671472712
],
[
0,
0,
0
],
[
0,
0,
7.987296527288001
],
[
-1.2150158705571587e-16,
1.9842715,
4.640337866896001
],
[
1.9842715,
0,
4.640337866896001
],
[
1.9842715,
0,
1.2150158705571587e-16
],
[
0,
0,
2.2328697974560003
],
[
-1.2150158705571587e-16,
1.9842715,
7.452630133104001
],
[
1.9842715,
0,
7.452630133104001
],
[
0,
0,
9.860098202544002
],
[
-1.2150158705571587e-16,
1.9842715,
1.2150158705571587e-16
]
] |
[
[
3.968543,
0,
2.4300317411143174e-16
],
[
-2.4300317411143174e-16,
3.968543,
2.4300317411143174e-16
],
[
0,
0,
12.092968
]
] |
[
56,
56,
39,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.489018
| 0
| 0.017263
| 123
| 123
|
[
"Ba",
"Fe",
"O",
"Y"
] |
mp-1184844
|
mp-1184844
|
K3Na
|
# generated using pymatgen
data_K3Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30484600
_cell_length_b 6.30484600
_cell_length_c 6.30484600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Na
_chemical_formula_sum 'K3 Na1'
_cell_volume 250.62445718
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.50000000 1
K K1 1 0.50000000 0.00000000 0.50000000 1
K K2 1 0.50000000 0.50000000 0.00000000 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_K3Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30484600
_cell_length_b 6.30484600
_cell_length_c 6.30484600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Na
_chemical_formula_sum 'K3 Na1'
_cell_volume 250.62445718
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.50000000 1.0
K K1 1 0.50000000 0.00000000 0.50000000 1.0
K K2 1 0.50000000 0.50000000 0.00000000 1.0
Na Na3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.9303023682542483e-16,
3.152423,
3.152423
],
[
3.152423,
0,
3.152423
],
[
3.152423,
3.152423,
3.8606047365084967e-16
],
[
0,
0,
0
]
] |
[
[
6.304846,
0,
3.8606047365084967e-16
],
[
-3.8606047365084967e-16,
6.304846,
3.8606047365084967e-16
],
[
0,
0,
6.304846
]
] |
[
19,
19,
19,
11
] |
[
1,
1,
1
] | 0.02673
| 0
| 0.02673
| 221
| 221
|
[
"K",
"Na"
] |
mp-1226857
|
mp-1226857
|
Ce2FeRu3
|
# generated using pymatgen
data_Ce2FeRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07842065
_cell_length_b 5.07842065
_cell_length_c 5.07842088
_cell_angle_alpha 65.39226045
_cell_angle_beta 65.39226045
_cell_angle_gamma 65.39226157
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2FeRu3
_chemical_formula_sum 'Ce2 Fe1 Ru3'
_cell_volume 103.48014477
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62794600 0.62794600 0.62794600 1
Ce Ce1 1 0.37205400 0.37205400 0.37205400 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.00000000 0.50000000 0.00000000 1
Ru Ru4 1 0.50000000 0.00000000 0.00000000 1
Ru Ru5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ce2FeRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48655802
_cell_length_b 5.48655802
_cell_length_c 11.90824323
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2FeRu3
_chemical_formula_sum 'Ce6 Fe3 Ru9'
_cell_volume 310.44043287
_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
Ce Ce0 1 0.33333333 0.66666667 0.29461267 1.0
Ce Ce1 1 0.33333333 0.66666667 0.03872067 1.0
Ce Ce2 1 0.00000000 0.00000000 0.62794600 1.0
Ce Ce3 1 0.00000000 0.00000000 0.37205400 1.0
Ce Ce4 1 0.66666667 0.33333333 0.96127933 1.0
Ce Ce5 1 0.66666667 0.33333333 0.70538733 1.0
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe7 1 0.66666667 0.33333333 0.33333333 1.0
Fe Fe8 1 0.33333333 0.66666667 0.66666667 1.0
Ru Ru9 1 0.83333333 0.16666667 0.16666667 1.0
Ru Ru10 1 0.33333333 0.16666667 0.16666667 1.0
Ru Ru11 1 0.16666667 0.33333333 0.83333333 1.0
Ru Ru12 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.83333333 0.66666667 0.16666667 1.0
Ru Ru15 1 0.16666667 0.83333333 0.83333333 1.0
Ru Ru16 1 0.66666667 0.83333333 0.83333333 1.0
Ru Ru17 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
2.222870768845305,
1.6419345136206394,
3.4629916643000818
],
[
3.751721007739022,
2.771227322082349,
5.844774585491836
],
[
0,
0,
0
],
[
3.6659928652258964,
4.413161835702989,
8.250429907343939
],
[
0.6786969769337328,
2.2065809178514946,
1.0573363424479796
],
[
0,
0,
2.53921044
]
] |
[
[
4.617197822716862,
0,
2.1146726848959587
],
[
1.3573939538674655,
4.413161835702989,
2.1146726848959587
],
[
0,
0,
5.07842088
]
] |
[
58,
58,
26,
44,
44,
44
] |
[
1,
1,
1
] | -0.27876
| 0
| 0
| 166
| 166
|
[
"Ce",
"Fe",
"Ru"
] |
mp-7961
|
mp-7961
|
Sr3SnO
|
# generated using pymatgen
data_Sr3SnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18256500
_cell_length_b 5.18256500
_cell_length_c 5.18256500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3SnO
_chemical_formula_sum 'Sr3 Sn1 O1'
_cell_volume 139.19840958
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1
Sr Sr2 1 0.50000000 0.50000000 0.00000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sr3SnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18256500
_cell_length_b 5.18256500
_cell_length_c 5.18256500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3SnO
_chemical_formula_sum 'Sr3 Sn1 O1'
_cell_volume 139.19840958
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.5912825,
0,
2.5912825
],
[
-1.5867029096557758e-16,
2.5912825,
2.5912825
],
[
2.5912825,
2.5912825,
3.1734058193115515e-16
],
[
0,
0,
0
],
[
2.5912825,
2.5912825,
2.5912825000000006
]
] |
[
[
5.182565,
0,
3.1734058193115515e-16
],
[
-3.1734058193115515e-16,
5.182565,
3.1734058193115515e-16
],
[
0,
0,
5.182565
]
] |
[
38,
38,
38,
50,
8
] |
[
1,
1,
1
] | -1.644296
| 0
| 0
| 221
| 221
|
[
"Sr",
"Sn",
"O"
] |
mp-1080794
|
mp-1080794
|
TbPRu2C
|
# generated using pymatgen
data_TbPRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83282683
_cell_length_b 5.83282683
_cell_length_c 7.07858800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.93686356
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPRu2C
_chemical_formula_sum 'Tb2 P2 Ru4 C2'
_cell_volume 148.47680781
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.95516900 0.04483100 0.25000000 1
Tb Tb1 1 0.04483100 0.95516900 0.75000000 1
P P2 1 0.23071200 0.76928800 0.25000000 1
P P3 1 0.76928800 0.23071200 0.75000000 1
Ru Ru4 1 0.33428000 0.66572000 0.94643600 1
Ru Ru5 1 0.66572000 0.33428000 0.05356400 1
Ru Ru6 1 0.33428000 0.66572000 0.55356400 1
Ru Ru7 1 0.66572000 0.33428000 0.44643600 1
C C8 1 0.50000000 0.50000000 0.50000000 1
C C9 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_TbPRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80404200
_cell_length_b 11.02799800
_cell_length_c 7.07858800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPRu2C
_chemical_formula_sum 'Tb4 P4 Ru8 C4'
_cell_volume 296.95361540
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.04483100 0.75000000 1.0
Tb Tb1 1 0.50000000 0.45516900 0.25000000 1.0
Tb Tb2 1 0.50000000 0.54483100 0.75000000 1.0
Tb Tb3 1 0.00000000 0.95516900 0.25000000 1.0
P P4 1 0.50000000 0.26928800 0.75000000 1.0
P P5 1 0.00000000 0.23071200 0.25000000 1.0
P P6 1 0.00000000 0.76928800 0.75000000 1.0
P P7 1 0.50000000 0.73071200 0.25000000 1.0
Ru Ru8 1 0.50000000 0.16572000 0.44643600 1.0
Ru Ru9 1 0.00000000 0.33428000 0.55356400 1.0
Ru Ru10 1 0.50000000 0.16572000 0.05356400 1.0
Ru Ru11 1 0.00000000 0.33428000 0.94643600 1.0
Ru Ru12 1 0.00000000 0.66572000 0.44643600 1.0
Ru Ru13 1 0.50000000 0.83428000 0.55356400 1.0
Ru Ru14 1 0.00000000 0.66572000 0.05356400 1.0
Ru Ru15 1 0.50000000 0.83428000 0.94643600 1.0
C C16 1 0.50000000 0.00000000 0.00000000 1.0
C C17 1 0.50000000 0.00000000 0.50000000 1.0
C C18 1 0.00000000 0.50000000 0.00000000 1.0
C C19 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
-8.446262285894642e-17,
0.49439617812997017,
5.308941
],
[
1.9020209994512298,
5.019602819549879,
1.7696470000000022
],
[
1.90202099945123,
2.9697075241744226,
5.308941000000001
],
[
2.506216079664805e-16,
2.5442914735054267,
1.769647000000001
],
[
1.9020209994512307,
1.8275598277910088,
0.37915748763200047
],
[
-4.724838429854364e-16,
3.68643916988884,
6.699430512368001
],
[
1.9020209994512307,
1.8275598277910088,
3.160136512368001
],
[
-4.724838429854364e-16,
3.68643916988884,
3.918451487632001
],
[
-8.881784197001252e-16,
5.51399899767985,
3.539294000000001
],
[
-8.881784197001252e-16,
5.51399899767985,
7.078588000000001
]
] |
[
[
3.804041998902461,
0,
1.0775973956534232e-15
],
[
-1.9020209994512314,
5.51399899767985,
3.5715763536701517e-16
],
[
0,
0,
7.078588
]
] |
[
65,
65,
15,
15,
44,
44,
44,
44,
6,
6
] |
[
1,
1,
1
] | -0.679318
| 0
| 0
| 63
| 63
|
[
"C",
"P",
"Ru",
"Tb"
] |
mp-1222938
|
mp-1222938
|
LaCePt2
|
# generated using pymatgen
data_LaCePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94493826
_cell_length_b 5.94493826
_cell_length_c 4.49493800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.73237651
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCePt2
_chemical_formula_sum 'La1 Ce1 Pt2'
_cell_volume 98.38850459
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86257600 0.13742400 0.50000000 1
Ce Ce1 1 0.13308700 0.86691300 0.00000000 1
Pt Pt2 1 0.40893900 0.59106100 0.00000000 1
Pt Pt3 1 0.59539900 0.40460100 0.50000000 1
|
# generated using pymatgen
data_LaCePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89721000
_cell_length_b 11.23302799
_cell_length_c 4.49493800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCePt2
_chemical_formula_sum 'La2 Ce2 Pt4'
_cell_volume 196.77700893
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63742400 0.50000000 1.0
La La1 1 0.00000000 0.13742400 0.50000000 1.0
Ce Ce2 1 0.00000000 0.86691300 0.00000000 1.0
Ce Ce3 1 0.50000000 0.36691300 0.00000000 1.0
Pt Pt4 1 0.00000000 0.59106100 0.00000000 1.0
Pt Pt5 1 0.50000000 0.90460100 0.50000000 1.0
Pt Pt6 1 0.50000000 0.09106100 0.00000000 1.0
Pt Pt7 1 0.00000000 0.40460100 0.50000000 1.0
|
[
[
3.175928196704016,
2.247469,
3.209120762755092
],
[
0.4900145099269488,
4.494938,
1.412381347453913
],
[
1.5056770659419498,
5.11815009583686e-32,
4.3398514944844795
],
[
2.192206219961342,
2.247469,
0.3737137638093335
]
] |
[
[
3.6819111553115498,
0,
-1.2774098819819093
],
[
7.228411606692201e-16,
4.494938,
2.752355717032903e-16
],
[
0,
0,
5.944938259999999
]
] |
[
57,
58,
78,
78
] |
[
1,
1,
1
] | -1.118907
| 0
| 0.014741
| 38
| 38
|
[
"Ce",
"La",
"Pt"
] |
mp-2612
|
mp-2612
|
GeTe
|
# generated using pymatgen
data_GeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24870483
_cell_length_b 4.24870483
_cell_length_c 4.24870483
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeTe
_chemical_formula_sum 'Ge1 Te1'
_cell_volume 54.23188312
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_GeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00857599
_cell_length_b 6.00857599
_cell_length_c 6.00857599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeTe
_chemical_formula_sum 'Ge4 Te4'
_cell_volume 216.92753174
_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
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge1 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.00000000 0.50000000 0.00000000 1.0
Te Te5 1 0.00000000 0.00000000 0.50000000 1.0
Te Te6 1 0.50000000 0.50000000 0.50000000 1.0
Te Te7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.4529908773077627,
1.7345264835330572,
4.248704829999999
]
] |
[
[
3.679486315961645,
0,
2.1243524149999997
],
[
1.2264954386538807,
3.469052967066115,
2.124352415
],
[
0,
0,
4.248704829999999
]
] |
[
32,
52
] |
[
1,
1,
1
] | -0.282913
| 0.6198
| 0.020309
| 225
| 225
|
[
"Ge",
"Te"
] |
mp-634059
|
mp-634059
|
H4CSN2
|
# generated using pymatgen
data_H4CSN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49760600
_cell_length_b 7.50470300
_cell_length_c 8.52882000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H4CSN2
_chemical_formula_sum 'H8 C2 S2 N4'
_cell_volume 351.88120473
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25304800 0.63696100 0.13080600 1
H H1 1 0.25304800 0.63696100 0.86919400 1
H H2 1 0.74695200 0.13696100 0.86919400 1
H H3 1 0.74695200 0.13696100 0.13080600 1
H H4 1 0.99313800 0.57691200 0.23763900 1
H H5 1 0.99313800 0.57691200 0.76236100 1
H H6 1 0.00686200 0.07691200 0.76236100 1
H H7 1 0.00686200 0.07691200 0.23763900 1
C C8 1 0.94868500 0.57256500 0.00000000 1
C C9 1 0.05131500 0.07256500 0.00000000 1
S S10 1 0.65473800 0.50555600 0.00000000 1
S S11 1 0.34526200 0.00555600 0.00000000 1
N N12 1 0.07472400 0.60016600 0.13360200 1
N N13 1 0.07472400 0.60016600 0.86639800 1
N N14 1 0.92527600 0.10016600 0.86639800 1
N N15 1 0.92527600 0.10016600 0.13360200 1
|
# generated using pymatgen
data_H4CSN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49760600
_cell_length_b 7.50470300
_cell_length_c 8.52882000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H4CSN2
_chemical_formula_sum 'H8 C2 S2 N4'
_cell_volume 351.88120473
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25304800 0.63696100 0.13080600 1.0
H H1 1 0.25304800 0.63696100 0.86919400 1.0
H H2 1 0.74695200 0.13696100 0.86919400 1.0
H H3 1 0.74695200 0.13696100 0.13080600 1.0
H H4 1 0.99313800 0.57691200 0.23763900 1.0
H H5 1 0.99313800 0.57691200 0.76236100 1.0
H H6 1 0.00686200 0.07691200 0.76236100 1.0
H H7 1 0.00686200 0.07691200 0.23763900 1.0
C C8 1 0.94868500 0.57256500 0.00000000 1.0
C C9 1 0.05131500 0.07256500 0.00000000 1.0
S S10 1 0.65473800 0.50555600 0.00000000 1.0
S S11 1 0.34526200 0.00555600 0.00000000 1.0
N N12 1 0.07472400 0.60016600 0.13360200 1.0
N N13 1 0.07472400 0.60016600 0.86639800 1.0
N N14 1 0.92527600 0.10016600 0.86639800 1.0
N N15 1 0.92527600 0.10016600 0.13360200 1.0
|
[
[
1.3911582030879999,
4.780203127583,
1.1156208289200005
],
[
1.3911582030879999,
4.780203127583,
7.4131991710800005
],
[
4.106447796912,
1.027851627583,
7.4131991710800005
],
[
4.106447796912,
1.027851627583,
1.1156208289200003
],
[
5.459881427628,
4.329553217136,
2.0267802559800003
],
[
5.459881427628,
4.329553217136,
6.50203974402
],
[
0.03772457237199997,
0.577201717136,
6.502039744019999
],
[
0.03772457237199997,
0.577201717136,
2.02678025598
],
[
5.21549634811,
4.296930273195,
5.82468140695262e-16
],
[
0.28210965189,
0.544578773195,
5.062006668362559e-17
],
[
3.5994915572279997,
3.794047629868,
4.52723704992382e-16
],
[
1.8981144427720003,
0.041696129868000004,
1.1877914043678852e-16
],
[
0.4108031107439997,
4.504067580698,
1.1394674096400002
],
[
0.4108031107439997,
4.504067580698,
7.38935259036
],
[
5.086802889256,
0.751716080698,
7.38935259036
],
[
5.086802889256,
0.751716080698,
1.1394674096400004
]
] |
[
[
5.497606,
0,
3.366312795436642e-16
],
[
-4.595305253750769e-16,
7.504703,
4.595305253750769e-16
],
[
0,
0,
8.52882
]
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
16,
16,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.332285
| 2.8393
| 0.05403
| 26
| 26
|
[
"C",
"H",
"N",
"S"
] |
mp-11261
|
mp-11261
|
YAu
|
# generated using pymatgen
data_YAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61556700
_cell_length_b 3.61556700
_cell_length_c 3.61556700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAu
_chemical_formula_sum 'Y1 Au1'
_cell_volume 47.26386591
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_YAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61556700
_cell_length_b 3.61556700
_cell_length_c 3.61556700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAu
_chemical_formula_sum 'Y1 Au1'
_cell_volume 47.26386591
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.50000000 1.0
Au Au1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.8077835,
1.8077835,
1.8077835000000002
],
[
0,
0,
0
]
] |
[
[
3.615567,
0,
2.2138962768263991e-16
],
[
-2.2138962768263991e-16,
3.615567,
2.2138962768263991e-16
],
[
0,
0,
3.615567
]
] |
[
39,
79
] |
[
1,
1,
1
] | -0.864629
| 0
| 0.021048
| 221
| 221
|
[
"Y",
"Au"
] |
mp-1186778
|
mp-1186778
|
SrYbEu2
|
# generated using pymatgen
data_SrYbEu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34012022
_cell_length_b 6.34012022
_cell_length_c 6.34012022
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrYbEu2
_chemical_formula_sum 'Sr1 Yb1 Eu2'
_cell_volume 180.20941661
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.50000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Eu Eu2 1 0.25000000 0.25000000 0.25000000 1
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_SrYbEu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96628400
_cell_length_b 8.96628400
_cell_length_c 8.96628400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrYbEu2
_chemical_formula_sum 'Sr4 Yb4 Eu8'
_cell_volume 720.83766696
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr3 1 0.50000000 0.00000000 0.00000000 1.0
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb6 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb7 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu8 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu9 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu10 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu11 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu12 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu13 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu14 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.660470115711589,
2.588343241150371,
6.340120219999999
],
[
0,
0,
0
],
[
5.490705173567384,
3.8825148617255563,
9.510180329999999
],
[
1.8302350578557947,
1.294171620575186,
3.170060110000001
]
] |
[
[
5.490705173567385,
0,
3.170060109999999
],
[
1.8302350578557933,
5.176686482300742,
3.1700601100000005
],
[
0,
0,
6.340120219999999
]
] |
[
38,
70,
63,
63
] |
[
1,
1,
1
] | 0.053937
| 0
| 0.053937
| 225
| 225
|
[
"Eu",
"Sr",
"Yb"
] |
mp-978283
|
mp-978283
|
Mg3In
|
# generated using pymatgen
data_Mg3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50223860
_cell_length_b 5.50223860
_cell_length_c 5.50223860
_cell_angle_alpha 131.17303927
_cell_angle_beta 131.17303927
_cell_angle_gamma 71.53829979
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3In
_chemical_formula_sum 'Mg3 In1'
_cell_volume 92.35744317
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1
Mg Mg1 1 0.75000000 0.25000000 0.50000000 1
Mg Mg2 1 0.25000000 0.75000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54835600
_cell_length_b 4.54835600
_cell_length_c 8.92879800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3In
_chemical_formula_sum 'Mg6 In2'
_cell_volume 184.71488662
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.75000000 1.0
Mg Mg2 1 0.00000000 0.50000000 0.75000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.25000000 1.0
Mg Mg5 1 0.50000000 0.00000000 0.25000000 1.0
In In6 1 0.00000000 0.00000000 0.00000000 1.0
In In7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.6441840875530445,
2.0264078430673638,
-1.879920503728488
],
[
2.8929276978358507,
1.013203921533682,
0.8711987963981489
],
[
0.39544047727023834,
3.0396117646010454,
0.8711987961448757
],
[
0,
0,
0
]
] |
[
[
4.1416713081186565,
0,
-1.879920503475215
],
[
-0.8533031330125677,
4.0528156861347275,
-1.8799205039817608
],
[
0,
0,
5.5022386
]
] |
[
12,
12,
12,
49
] |
[
1,
1,
1
] | -0.063488
| 0
| 0.018835
| 139
| 139
|
[
"Mg",
"In"
] |
mp-3416
|
mp-3416
|
Na3AlF6
|
# generated using pymatgen
data_Na3AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68111000
_cell_length_b 5.47281600
_cell_length_c 9.58165980
_cell_angle_alpha 55.37627478
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3AlF6
_chemical_formula_sum 'Na6 Al2 F12'
_cell_volume 245.15032254
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.55356200 0.73056300 0.25401000 1
Na Na1 1 0.05356200 0.26943700 0.24599000 1
Na Na2 1 0.44643800 0.26943700 0.74599000 1
Na Na3 1 0.94643800 0.73056300 0.75401000 1
Na Na4 1 0.50000000 0.50000000 0.00000000 1
Na Na5 1 0.00000000 0.50000000 0.50000000 1
Al Al6 1 0.50000000 0.00000000 0.50000000 1
Al Al7 1 0.00000000 0.00000000 0.00000000 1
F F8 1 0.23229300 0.76941700 0.56702300 1
F F9 1 0.73229300 0.23058300 0.93297700 1
F F10 1 0.76770700 0.23058300 0.43297700 1
F F11 1 0.26770700 0.76941700 0.06702300 1
F F12 1 0.32570100 0.32008300 0.45255500 1
F F13 1 0.82570100 0.67991700 0.04744500 1
F F14 1 0.67429900 0.67991700 0.54744500 1
F F15 1 0.17429900 0.32008300 0.95255500 1
F F16 1 0.04935600 0.11011500 0.78174800 1
F F17 1 0.54935600 0.88988500 0.71825200 1
F F18 1 0.95064400 0.88988500 0.21825200 1
F F19 1 0.45064400 0.11011500 0.28174800 1
|
# generated using pymatgen
data_Na3AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47281600
_cell_length_b 5.68111000
_cell_length_c 9.58165980
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.62372522
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3AlF6
_chemical_formula_sum 'Na6 Al2 F12'
_cell_volume 245.15032244
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26943700 0.44643800 0.25401000 1.0
Na Na1 1 0.73056300 0.94643800 0.24599000 1.0
Na Na2 1 0.73056300 0.55356200 0.74599000 1.0
Na Na3 1 0.26943700 0.05356200 0.75401000 1.0
Na Na4 1 0.50000000 0.50000000 0.00000000 1.0
Na Na5 1 0.50000000 0.00000000 0.50000000 1.0
Al Al6 1 0.00000000 0.50000000 0.50000000 1.0
Al Al7 1 0.00000000 0.00000000 0.00000000 1.0
F F8 1 0.23058300 0.76770700 0.56702300 1.0
F F9 1 0.76941700 0.26770700 0.93297700 1.0
F F10 1 0.76941700 0.23229300 0.43297700 1.0
F F11 1 0.23058300 0.73229300 0.06702300 1.0
F F12 1 0.67991700 0.67429900 0.45255500 1.0
F F13 1 0.32008300 0.17429900 0.04744500 1.0
F F14 1 0.32008300 0.32570100 0.54744500 1.0
F F15 1 0.67991700 0.82570100 0.95255500 1.0
F F16 1 0.88988500 0.95064400 0.78174800 1.0
F F17 1 0.11011500 0.45064400 0.71825200 1.0
F F18 1 0.11011500 0.04935600 0.21825200 1.0
F F19 1 0.88988500 0.54935600 0.28174800 1.0
|
[
[
5.388351259239544,
3.1448466138199995,
5.901579558707036
],
[
2.8208184913623064,
0.30429161382000003,
5.955481491041551
],
[
0.08442857449502345,
2.5362633861800004,
2.0031278077920214
],
[
2.6519613423722594,
5.37681838618,
1.9492258754575074
],
[
2.7363899168672834,
2.840555,
0.009948132038754656
],
[
-1.6840740872375268e-49,
2.750301700719007e-33,
3.9424055512107747
],
[
2.7363899168672834,
2.840555,
3.9523536832495294
],
[
0,
0,
0
],
[
1.841262047261658,
1.31968208523,
3.420635755779412
],
[
0.8951278696056251,
4.16023708523,
0.5317179274701175
],
[
3.6315177864729087,
4.36142791477,
4.4840716107196466
],
[
4.577651964128941,
1.52087291477,
7.372989439028941
],
[
4.2284776651770075,
1.8503432081100002,
4.331873023649483
],
[
3.9806920854248413,
4.69089820811,
7.525188026099104
],
[
1.2443021685575575,
3.8307667918899995,
3.5728343428495752
],
[
1.4920877483097257,
0.9902117918900001,
0.379519340399954
],
[
4.8809698408540125,
0.28039686515999995,
1.7386205344946672
],
[
3.3281999097478376,
3.1209518651599994,
2.233629412832372
],
[
0.5918099928805541,
5.40071313484,
6.166086832004392
],
[
2.1445799239867287,
2.56015813484,
5.671077953666687
]
] |
[
[
5.472779833734567,
0,
0.0198962640775088
],
[
-3.47867658855201e-16,
5.68111,
3.47867658855201e-16
],
[
0,
0,
7.8848111024215495
]
] |
[
11,
11,
11,
11,
11,
11,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.394869
| 6.7252
| 0
| 14
| 14
|
[
"Na",
"Al",
"F"
] |
mp-1105554
|
mp-1105554
|
Tm2ReC2
|
# generated using pymatgen
data_Tm2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03640600
_cell_length_b 6.51670400
_cell_length_c 9.72898100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2ReC2
_chemical_formula_sum 'Tm8 Re4 C8'
_cell_volume 319.31261977
_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 0.25000000 0.81782300 0.94396800 1
Tm Tm1 1 0.25000000 0.31782300 0.55603200 1
Tm Tm2 1 0.75000000 0.18217700 0.05603200 1
Tm Tm3 1 0.75000000 0.68217700 0.44396800 1
Tm Tm4 1 0.25000000 0.46877000 0.21813300 1
Tm Tm5 1 0.25000000 0.96877000 0.28186700 1
Tm Tm6 1 0.75000000 0.53123000 0.78186700 1
Tm Tm7 1 0.75000000 0.03123000 0.71813300 1
Re Re8 1 0.25000000 0.27616300 0.86751500 1
Re Re9 1 0.25000000 0.77616300 0.63248500 1
Re Re10 1 0.75000000 0.72383700 0.13248500 1
Re Re11 1 0.75000000 0.22383700 0.36751500 1
C C12 1 0.25000000 0.04203800 0.74021100 1
C C13 1 0.25000000 0.54203800 0.75978900 1
C C14 1 0.75000000 0.95796200 0.25978900 1
C C15 1 0.75000000 0.45796200 0.24021100 1
C C16 1 0.25000000 0.67314500 0.44596600 1
C C17 1 0.25000000 0.17314500 0.05403400 1
C C18 1 0.75000000 0.32685500 0.55403400 1
C C19 1 0.75000000 0.82685500 0.94596600 1
|
# generated using pymatgen
data_Tm2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03640600
_cell_length_b 6.51670400
_cell_length_c 9.72898100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2ReC2
_chemical_formula_sum 'Tm8 Re4 C8'
_cell_volume 319.31261977
_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 0.25000000 0.31782300 0.44396800 1.0
Tm Tm1 1 0.25000000 0.81782300 0.05603200 1.0
Tm Tm2 1 0.75000000 0.68217700 0.55603200 1.0
Tm Tm3 1 0.75000000 0.18217700 0.94396800 1.0
Tm Tm4 1 0.25000000 0.96877000 0.71813300 1.0
Tm Tm5 1 0.25000000 0.46877000 0.78186700 1.0
Tm Tm6 1 0.75000000 0.03123000 0.28186700 1.0
Tm Tm7 1 0.75000000 0.53123000 0.21813300 1.0
Re Re8 1 0.25000000 0.77616300 0.36751500 1.0
Re Re9 1 0.25000000 0.27616300 0.13248500 1.0
Re Re10 1 0.75000000 0.22383700 0.63248500 1.0
Re Re11 1 0.75000000 0.72383700 0.86751500 1.0
C C12 1 0.25000000 0.54203800 0.24021100 1.0
C C13 1 0.25000000 0.04203800 0.25978900 1.0
C C14 1 0.75000000 0.45796200 0.75978900 1.0
C C15 1 0.75000000 0.95796200 0.74021100 1.0
C C16 1 0.25000000 0.17314500 0.94596600 1.0
C C17 1 0.25000000 0.67314500 0.55403400 1.0
C C18 1 0.75000000 0.82685500 0.05403400 1.0
C C19 1 0.75000000 0.32685500 0.44596600 1.0
|
[
[
1.2591014999999999,
5.329510415392,
9.183846736608
],
[
1.2591014999999999,
2.071158415392,
5.409624763391999
],
[
3.7773045000000005,
1.187193584608,
0.5451342633920002
],
[
3.7773045,
4.445545584608,
4.319356236608
],
[
1.2591014999999999,
3.05483533408,
2.122211812473
],
[
1.2591014999999997,
6.31318733408,
2.742278687527
],
[
3.7773045000000005,
3.46186866592,
7.606769187527
],
[
3.7773045000000005,
0.20351666592,
6.986702312473
],
[
1.2591015,
1.799672526752,
8.440036952215
],
[
1.2591014999999999,
5.058024526752,
6.153434547784999
],
[
3.7773045,
4.717031473247999,
1.2889440477850003
],
[
3.7773045000000005,
1.458679473248,
3.575546452215
],
[
1.2591015,
0.27394920275199997,
7.2014987549909995
],
[
1.2591014999999999,
3.532301202752,
7.391972745009
],
[
3.7773045,
6.242754797248,
2.527482245009
],
[
3.7773045000000005,
2.984402797248,
2.3370082549910003
],
[
1.2591014999999999,
4.38668671408,
4.338794740646
],
[
1.2591015,
1.12833471408,
0.525695759354
],
[
3.7773045000000005,
2.13001728592,
5.390186259354
],
[
3.7773045,
5.38836928592,
9.203285240646
]
] |
[
[
5.036406,
0,
3.0839092435532625e-16
],
[
-3.9903303472953765e-16,
6.516704,
3.9903303472953765e-16
],
[
0,
0,
9.728981
]
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
75,
75,
75,
75,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.461436
| 0
| 0
| 62
| 62
|
[
"C",
"Re",
"Tm"
] |
mp-28875
|
mp-28875
|
Hg2P3Cl
|
# generated using pymatgen
data_Hg2P3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01548460
_cell_length_b 6.01548460
_cell_length_c 7.77996227
_cell_angle_alpha 84.86078191
_cell_angle_beta 84.86078191
_cell_angle_gamma 96.45650675
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg2P3Cl
_chemical_formula_sum 'Hg4 P6 Cl2'
_cell_volume 277.20004391
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.40971000 0.13753900 0.67090500 1
Hg Hg1 1 0.86246100 0.59029000 0.82909500 1
Hg Hg2 1 0.13753900 0.40971000 0.17090500 1
Hg Hg3 1 0.59029000 0.86246100 0.32909500 1
P P4 1 0.17280900 0.05847100 0.02686500 1
P P5 1 0.94152900 0.82719100 0.47313500 1
P P6 1 0.82719100 0.94152900 0.97313500 1
P P7 1 0.80747400 0.19252600 0.75000000 1
P P8 1 0.19252600 0.80747400 0.25000000 1
P P9 1 0.05847100 0.17280900 0.52686500 1
Cl Cl10 1 0.37262900 0.62737100 0.75000000 1
Cl Cl11 1 0.62737100 0.37262900 0.25000000 1
|
# generated using pymatgen
data_Hg2P3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01460800
_cell_length_b 8.97275200
_cell_length_c 7.77996227
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.72770222
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg2P3Cl
_chemical_formula_sum 'Hg8 P12 Cl4'
_cell_volume 554.40008830
_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
Hg Hg0 1 0.27362450 0.86391450 0.32909500 1.0
Hg Hg1 1 0.72637550 0.86391450 0.17090500 1.0
Hg Hg2 1 0.27362450 0.13608550 0.82909500 1.0
Hg Hg3 1 0.72637550 0.13608550 0.67090500 1.0
Hg Hg4 1 0.77362450 0.36391450 0.32909500 1.0
Hg Hg5 1 0.22637550 0.36391450 0.17090500 1.0
Hg Hg6 1 0.77362450 0.63608550 0.82909500 1.0
Hg Hg7 1 0.22637550 0.63608550 0.67090500 1.0
P P8 1 0.11564000 0.94283100 0.97313500 1.0
P P9 1 0.88436000 0.94283100 0.52686500 1.0
P P10 1 0.88436000 0.05716900 0.02686500 1.0
P P11 1 0.50000000 0.69252600 0.25000000 1.0
P P12 1 0.50000000 0.30747400 0.75000000 1.0
P P13 1 0.11564000 0.05716900 0.47313500 1.0
P P14 1 0.61564000 0.44283100 0.97313500 1.0
P P15 1 0.38436000 0.44283100 0.52686500 1.0
P P16 1 0.38436000 0.55716900 0.02686500 1.0
P P17 1 0.00000000 0.19252600 0.25000000 1.0
P P18 1 0.00000000 0.80747400 0.75000000 1.0
P P19 1 0.61564000 0.55716900 0.47313500 1.0
Cl Cl20 1 0.50000000 0.12737100 0.25000000 1.0
Cl Cl21 1 0.50000000 0.87262900 0.75000000 1.0
Cl Cl22 1 0.00000000 0.62737100 0.25000000 1.0
Cl Cl23 1 0.00000000 0.37262900 0.75000000 1.0
|
[
[
2.9090554520859997,
5.1290158300867015,
4.43681036386274
],
[
0.5259214496212651,
2.436526493076003,
6.155446331038131
],
[
4.737753290941947,
3.5104274330571226,
0.5468292288627408
],
[
2.354619288477212,
0.8179380960464238,
2.2654651960381313
],
[
4.270868896613831,
5.599229583118195,
-0.7440543325597149
],
[
0.22457685004807862,
1.0276871610211387,
3.556348757460587
],
[
0.9928058439493807,
0.34772434301493027,
7.446329892460586
],
[
0.5659411531813521,
4.802010674550419,
5.296128347450435
],
[
4.697733587381861,
1.144943251582706,
1.4061472124504362
],
[
5.039097890515133,
4.919266765111987,
3.1459268024402856
],
[
3.487634176087224,
2.2160074945410604,
5.296128347450435
],
[
1.776040564475988,
3.7309464315920646,
1.4061472124504362
]
] |
[
[
5.991302263411194,
0,
-0.538843355049564
],
[
-0.7276275228479827,
5.9469539261331255,
-0.5388433550495639
],
[
0,
0,
7.77996227
]
] |
[
80,
80,
80,
80,
15,
15,
15,
15,
15,
15,
17,
17
] |
[
1,
1,
1
] | -0.277599
| 1.1841
| 0.005835
| 15
| 15
|
[
"Cl",
"Hg",
"P"
] |
mp-867326
|
mp-867326
|
Al2RuRh
|
# generated using pymatgen
data_Al2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24729486
_cell_length_b 4.24729486
_cell_length_c 4.24729486
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2RuRh
_chemical_formula_sum 'Al2 Ru1 Rh1'
_cell_volume 54.17790902
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.75000000 0.75000000 0.75000000 1
Al Al1 1 0.25000000 0.25000000 0.25000000 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Al2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00658199
_cell_length_b 6.00658199
_cell_length_c 6.00658199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2RuRh
_chemical_formula_sum 'Al8 Ru4 Rh4'
_cell_volume 216.71163549
_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
Al Al0 1 0.75000000 0.25000000 0.25000000 1.0
Al Al1 1 0.75000000 0.25000000 0.75000000 1.0
Al Al2 1 0.75000000 0.75000000 0.75000000 1.0
Al Al3 1 0.75000000 0.75000000 0.25000000 1.0
Al Al4 1 0.25000000 0.25000000 0.75000000 1.0
Al Al5 1 0.25000000 0.25000000 0.25000000 1.0
Al Al6 1 0.25000000 0.75000000 0.25000000 1.0
Al Al7 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru10 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru11 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.226088415374357,
0.8669754328454764,
2.123647430000001
],
[
3.6782652461230705,
2.600926298536429,
6.3709422899999995
],
[
0,
0,
0
],
[
2.452176830748713,
1.7339508656909532,
4.24729486
]
] |
[
[
3.6782652461230714,
0,
2.1236474299999997
],
[
1.2260884153743565,
3.4679017313819056,
2.1236474299999997
],
[
0,
0,
4.24729486
]
] |
[
13,
13,
44,
45
] |
[
1,
1,
1
] | -0.926147
| 0
| 0
| 225
| 225
|
[
"Al",
"Ru",
"Rh"
] |
mp-1212462
|
mp-1212462
|
Hf5MnSb2
|
# generated using pymatgen
data_Hf5MnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58295600
_cell_length_b 8.24550824
_cell_length_c 8.24550824
_cell_angle_alpha 83.41870090
_cell_angle_beta 70.21172980
_cell_angle_gamma 70.21172980
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5MnSb2
_chemical_formula_sum 'Hf10 Mn2 Sb4'
_cell_volume 336.07193595
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06969000 0.12952800 0.73109100 1
Hf Hf1 1 0.93031000 0.87047200 0.26890900 1
Hf Hf2 1 0.80078100 0.26890900 0.12952800 1
Hf Hf3 1 0.43031000 0.26890900 0.87047200 1
Hf Hf4 1 0.19921900 0.73109100 0.87047200 1
Hf Hf5 1 0.56969000 0.73109100 0.12952800 1
Hf Hf6 1 0.69921900 0.87047200 0.73109100 1
Hf Hf7 1 0.30078100 0.12952800 0.26890900 1
Hf Hf8 1 0.25000000 0.50000000 0.50000000 1
Hf Hf9 1 0.75000000 0.50000000 0.50000000 1
Mn Mn10 1 0.25000000 0.00000000 0.00000000 1
Mn Mn11 1 0.75000000 0.00000000 0.00000000 1
Sb Sb12 1 0.16428500 0.50000000 0.17142900 1
Sb Sb13 1 0.83571500 0.50000000 0.82857100 1
Sb Sb14 1 0.33571500 0.82857100 0.50000000 1
Sb Sb15 1 0.66428500 0.17142900 0.50000000 1
|
# generated using pymatgen
data_Hf5MnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.97233400
_cell_length_b 10.97233400
_cell_length_c 5.58295600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5MnSb2
_chemical_formula_sum 'Hf20 Mn4 Sb8'
_cell_volume 672.14387199
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.80078150 0.06969050 0.00000000 1.0
Hf Hf1 1 0.19921850 0.93030950 0.00000000 1.0
Hf Hf2 1 0.43030950 0.30078150 0.50000000 1.0
Hf Hf3 1 0.80078150 0.93030950 0.50000000 1.0
Hf Hf4 1 0.56969050 0.69921850 0.50000000 1.0
Hf Hf5 1 0.19921850 0.06969050 0.50000000 1.0
Hf Hf6 1 0.43030950 0.69921850 0.00000000 1.0
Hf Hf7 1 0.56969050 0.30078150 0.00000000 1.0
Hf Hf8 1 0.50000000 0.00000000 0.75000000 1.0
Hf Hf9 1 0.50000000 0.00000000 0.25000000 1.0
Hf Hf10 1 0.30078150 0.56969050 0.50000000 1.0
Hf Hf11 1 0.69921850 0.43030950 0.50000000 1.0
Hf Hf12 1 0.93030950 0.80078150 0.00000000 1.0
Hf Hf13 1 0.30078150 0.43030950 0.00000000 1.0
Hf Hf14 1 0.06969050 0.19921850 0.00000000 1.0
Hf Hf15 1 0.69921850 0.56969050 0.00000000 1.0
Hf Hf16 1 0.93030950 0.19921850 0.50000000 1.0
Hf Hf17 1 0.06969050 0.80078150 0.50000000 1.0
Hf Hf18 1 0.00000000 0.50000000 0.25000000 1.0
Hf Hf19 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn20 1 0.00000000 0.00000000 0.75000000 1.0
Mn Mn21 1 0.00000000 0.00000000 0.25000000 1.0
Mn Mn22 1 0.50000000 0.50000000 0.25000000 1.0
Mn Mn23 1 0.50000000 0.50000000 0.75000000 1.0
Sb Sb24 1 0.33571450 0.16428550 0.00000000 1.0
Sb Sb25 1 0.66428550 0.83571450 0.00000000 1.0
Sb Sb26 1 0.33571450 0.83571450 0.50000000 1.0
Sb Sb27 1 0.66428550 0.16428550 0.50000000 1.0
Sb Sb28 1 0.83571450 0.66428550 0.50000000 1.0
Sb Sb29 1 0.16428550 0.33571450 0.50000000 1.0
Sb Sb30 1 0.83571450 0.33571450 0.00000000 1.0
Sb Sb31 1 0.16428550 0.66428550 0.00000000 1.0
|
[
[
3.3329716588490492,
6.753654311066513,
7.227389774297606
],
[
4.546952824814742,
1.0049574662985405,
3.8532436747691325
],
[
2.2864205016832915,
5.672251242925594,
1.8906575065862372
],
[
5.593503981974071,
5.672251242925594,
9.189975942389845
],
[
5.593503981980499,
2.086360534439458,
9.189975942480501
],
[
2.2864205016897188,
2.086360534439458,
1.8906575066768931
],
[
3.3329664055763657,
1.0049574662985405,
7.227387884359467
],
[
4.5469580780874255,
6.753654311066513,
3.8532455647072723
],
[
2.626641494552279,
3.8793058886825267,
5.067795856331859
],
[
5.253282989111511,
3.8793058886825267,
6.012837592734879
],
[
3.9399622418388494,
0,
9.663070844658352
],
[
1.3133207472796165,
0,
8.71802910825533
],
[
4.803003090982212,
3.8793058886825267,
3.141596090004059
],
[
3.0769213926815793,
3.8793058886825267,
7.93903735906268
],
[
1.3133181206357383,
1.3300510583819134,
4.59527404315306
],
[
6.566606363028053,
6.428560718983139,
6.4853594059136785
]
] |
[
[
5.253282989118466,
0,
1.8900834728060436
],
[
2.626641494545325,
7.758611777365053,
0.9450417362068751
],
[
0,
0,
8.24550824005382
]
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
25,
25,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.465599
| 0
| 0
| 140
| 140
|
[
"Hf",
"Mn",
"Sb"
] |
mp-1181033
|
mp-1181033
|
HoB2Ru
|
# generated using pymatgen
data_HoB2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30583900
_cell_length_b 5.90114200
_cell_length_c 6.34561500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoB2Ru
_chemical_formula_sum 'Ho4 B8 Ru4'
_cell_volume 198.68443790
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.51071800 0.83676700 1
Ho Ho1 1 0.25000000 0.01071800 0.66323300 1
Ho Ho2 1 0.75000000 0.48928200 0.16323300 1
Ho Ho3 1 0.75000000 0.98928200 0.33676700 1
B B4 1 0.08369100 0.86857200 0.03807500 1
B B5 1 0.41630900 0.36857200 0.46192500 1
B B6 1 0.58369100 0.13142800 0.96192500 1
B B7 1 0.91630900 0.63142800 0.53807500 1
B B8 1 0.91630900 0.13142800 0.96192500 1
B B9 1 0.58369100 0.63142800 0.53807500 1
B B10 1 0.41630900 0.86857200 0.03807500 1
B B11 1 0.08369100 0.36857200 0.46192500 1
Ru Ru12 1 0.25000000 0.68104200 0.31861200 1
Ru Ru13 1 0.25000000 0.18104200 0.18138800 1
Ru Ru14 1 0.75000000 0.31895800 0.68138800 1
Ru Ru15 1 0.75000000 0.81895800 0.81861200 1
|
# generated using pymatgen
data_HoB2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30583900
_cell_length_b 5.90114200
_cell_length_c 6.34561500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoB2Ru
_chemical_formula_sum 'Ho4 B8 Ru4'
_cell_volume 198.68443790
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.51071800 0.16323300 1.0
Ho Ho1 1 0.25000000 0.01071800 0.33676700 1.0
Ho Ho2 1 0.75000000 0.48928200 0.83676700 1.0
Ho Ho3 1 0.75000000 0.98928200 0.66323300 1.0
B B4 1 0.08369100 0.86857200 0.96192500 1.0
B B5 1 0.41630900 0.36857200 0.53807500 1.0
B B6 1 0.58369100 0.13142800 0.03807500 1.0
B B7 1 0.91630900 0.63142800 0.46192500 1.0
B B8 1 0.91630900 0.13142800 0.03807500 1.0
B B9 1 0.58369100 0.63142800 0.46192500 1.0
B B10 1 0.41630900 0.86857200 0.96192500 1.0
B B11 1 0.08369100 0.36857200 0.53807500 1.0
Ru Ru12 1 0.25000000 0.68104200 0.68138800 1.0
Ru Ru13 1 0.25000000 0.18104200 0.81861200 1.0
Ru Ru14 1 0.75000000 0.31895800 0.31861200 1.0
Ru Ru15 1 0.75000000 0.81895800 0.18138800 1.0
|
[
[
1.3264597499999997,
3.013819439956,
5.309801226705
],
[
1.32645975,
0.063248439956,
4.208621273295
],
[
3.97937925,
2.8873225600440002,
1.0358137732950004
],
[
3.9793792499999996,
5.837893560044,
2.1369937267050005
],
[
0.44405097174899966,
5.1255667092240005,
0.24160929112500032
],
[
2.2088685282509997,
2.174995709224,
2.9311982088749997
],
[
3.0969704717489996,
0.775575290776,
6.104005708875
],
[
4.861788028251,
3.726146290776,
3.4144167911250003
],
[
4.861788028251,
0.775575290776,
6.104005708875
],
[
3.096970471748999,
3.726146290776,
3.414416791125
],
[
2.208868528250999,
5.1255667092240005,
0.24160929112500043
],
[
0.4440509717489999,
2.174995709224,
2.9311982088749997
],
[
1.3264597499999997,
4.018925549964,
2.02178908638
],
[
1.32645975,
1.0683545499640001,
1.1510184136200001
],
[
3.97937925,
1.8822164500360001,
4.32382591362
],
[
3.9793792499999996,
4.832787450036,
5.19459658638
]
] |
[
[
5.305839,
0,
3.2488893740705965e-16
],
[
-3.613407330807005e-16,
5.901142,
3.613407330807005e-16
],
[
0,
0,
6.345615
]
] |
[
67,
67,
67,
67,
5,
5,
5,
5,
5,
5,
5,
5,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.622062
| 0
| 0
| 62
| 62
|
[
"B",
"Ho",
"Ru"
] |
mp-25301
|
mp-25301
|
Ti(SiO3)2
|
# generated using pymatgen
data_Ti(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58171683
_cell_length_b 6.58171683
_cell_length_c 5.36559774
_cell_angle_alpha 75.21110893
_cell_angle_beta 75.21110893
_cell_angle_gamma 84.33640227
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(SiO3)2
_chemical_formula_sum 'Ti2 Si4 O12'
_cell_volume 217.14794918
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.88957000 0.11043000 0.75000000 1
Ti Ti1 1 0.11043000 0.88957000 0.25000000 1
Si Si2 1 0.78528500 0.61992000 0.74963000 1
Si Si3 1 0.61992000 0.78528500 0.24963000 1
Si Si4 1 0.38008000 0.21471500 0.75037000 1
Si Si5 1 0.21471500 0.38008000 0.25037000 1
O O6 1 0.95228000 0.81452800 0.63172700 1
O O7 1 0.81452800 0.95228000 0.13172700 1
O O8 1 0.89415600 0.38286300 0.77528800 1
O O9 1 0.63299000 0.65247500 0.54522700 1
O O10 1 0.38286300 0.89415600 0.27528800 1
O O11 1 0.65247500 0.63299000 0.04522700 1
O O12 1 0.34752500 0.36701000 0.95477300 1
O O13 1 0.61713700 0.10584400 0.72471200 1
O O14 1 0.36701000 0.34752500 0.45477300 1
O O15 1 0.10584400 0.61713700 0.22471200 1
O O16 1 0.18547200 0.04772000 0.86827300 1
O O17 1 0.04772000 0.18547200 0.36827300 1
|
# generated using pymatgen
data_Ti(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75643800
_cell_length_b 8.83673600
_cell_length_c 5.36559774
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.14491379
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(SiO3)2
_chemical_formula_sum 'Ti4 Si8 O24'
_cell_volume 434.29589838
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.11043000 0.25000000 1.0
Ti Ti1 1 0.00000000 0.88957000 0.75000000 1.0
Ti Ti2 1 0.50000000 0.61043000 0.25000000 1.0
Ti Ti3 1 0.50000000 0.38957000 0.75000000 1.0
Si Si4 1 0.20260250 0.41731750 0.25037000 1.0
Si Si5 1 0.20260250 0.58268250 0.75037000 1.0
Si Si6 1 0.79739750 0.41731750 0.24963000 1.0
Si Si7 1 0.79739750 0.58268250 0.74963000 1.0
Si Si8 1 0.70260250 0.91731750 0.25037000 1.0
Si Si9 1 0.70260250 0.08268250 0.75037000 1.0
Si Si10 1 0.29739750 0.91731750 0.24963000 1.0
Si Si11 1 0.29739750 0.08268250 0.74963000 1.0
O O12 1 0.38340400 0.43112400 0.36827300 1.0
O O13 1 0.38340400 0.56887600 0.86827300 1.0
O O14 1 0.13850950 0.24435350 0.22471200 1.0
O O15 1 0.14273250 0.50974250 0.45477300 1.0
O O16 1 0.13850950 0.75564650 0.72471200 1.0
O O17 1 0.14273250 0.49025750 0.95477300 1.0
O O18 1 0.85726750 0.50974250 0.04522700 1.0
O O19 1 0.86149050 0.24435350 0.27528800 1.0
O O20 1 0.85726750 0.49025750 0.54522700 1.0
O O21 1 0.86149050 0.75564650 0.77528800 1.0
O O22 1 0.61659600 0.43112400 0.13172700 1.0
O O23 1 0.61659600 0.56887600 0.63172700 1.0
O O24 1 0.88340400 0.93112400 0.36827300 1.0
O O25 1 0.88340400 0.06887600 0.86827300 1.0
O O26 1 0.63850950 0.74435350 0.22471200 1.0
O O27 1 0.64273250 0.00974250 0.45477300 1.0
O O28 1 0.63850950 0.25564650 0.72471200 1.0
O O29 1 0.64273250 0.99025750 0.95477300 1.0
O O30 1 0.35726750 0.00974250 0.04522700 1.0
O O31 1 0.36149050 0.74435350 0.27528800 1.0
O O32 1 0.35726750 0.99025750 0.54522700 1.0
O O33 1 0.36149050 0.25564650 0.77528800 1.0
O O34 1 0.11659600 0.93112400 0.13172700 1.0
O O35 1 0.11659600 0.06887600 0.63172700 1.0
|
[
[
2.6901361894200684,
5.657299480940425,
1.6470277426279007
],
[
4.063834917135265,
0.7022894001374281,
6.95383582369424
],
[
1.8941331801491343,
2.4171525419200703,
2.0029780732934976
],
[
4.229077253455592,
1.3654991266006318,
3.668760262291684
],
[
2.5248938530997416,
4.994089754477222,
4.9321033040304565
],
[
4.8598379264061995,
3.9424363391577826,
6.597885493028643
],
[
2.2010168865194704,
1.1795256689512714,
0.9389414002798542
],
[
4.579206233302057,
0.30347958140503506,
2.440918207896138
],
[
2.132283023527537,
3.924737603301743,
1.4052548773818658
],
[
2.903560456839303,
2.2101161258965805,
3.2641481556915712
],
[
3.9254623134692532,
0.6731243255288045,
5.123145420078643
],
[
5.528001824972928,
2.3340327152443834,
3.8333662354497315
],
[
1.2259692815824066,
4.0255561658334695,
4.76749733087241
],
[
2.8285087930860806,
5.686464555549049,
3.4777181462434976
],
[
3.850410649716031,
4.1494727551812725,
5.3367154106305685
],
[
4.621688083027797,
2.4348512777761098,
7.195608688940275
],
[
2.174764873253277,
6.056109299672818,
6.159945358426004
],
[
4.552954220035863,
5.180063212126582,
7.661922166042286
]
] |
[
[
5.18785103716303,
0,
1.3696133482481756
],
[
1.5661200693923034,
6.359588881077853,
0.6495333880739655
],
[
0,
0,
6.58171683
]
] |
[
22,
22,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.305856
| 3.3238
| 0.039473
| 15
| 15
|
[
"O",
"Si",
"Ti"
] |
mp-863743
|
mp-863743
|
Pm2SiAg
|
# generated using pymatgen
data_Pm2SiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18397235
_cell_length_b 5.18397235
_cell_length_c 5.18397235
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2SiAg
_chemical_formula_sum 'Pm2 Si1 Ag1'
_cell_volume 98.50834682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pm2SiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33124400
_cell_length_b 7.33124400
_cell_length_c 7.33124400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2SiAg
_chemical_formula_sum 'Pm8 Si4 Ag4'
_cell_volume 394.03338799
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Si Si8 1 0.00000000 0.00000000 0.00000000 1.0
Si Si9 1 0.00000000 0.50000000 0.50000000 1.0
Si Si10 1 0.50000000 0.00000000 0.50000000 1.0
Si Si11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.4894517476161155,
3.1745217745491505,
7.775958525
],
[
1.4964839158720384,
1.0581739248497166,
2.5919861749999997
],
[
0,
0,
0
],
[
2.9929678317440778,
2.1163478496994332,
5.1839723499999995
]
] |
[
[
4.4894517476161155,
0,
2.5919861750000006
],
[
1.4964839158720384,
4.232695699398868,
2.591986175
],
[
0,
0,
5.1839723499999995
]
] |
[
61,
61,
14,
47
] |
[
1,
1,
1
] | -0.431211
| 0
| 0
| 225
| 225
|
[
"Pm",
"Si",
"Ag"
] |
mp-4810
|
mp-4810
|
Pr(CoGe)2
|
# generated using pymatgen
data_Pr(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92516441
_cell_length_b 5.92516441
_cell_length_c 5.92516441
_cell_angle_alpha 140.17095250
_cell_angle_beta 140.17095250
_cell_angle_gamma 57.59382346
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(CoGe)2
_chemical_formula_sum 'Pr1 Co2 Ge2'
_cell_volume 84.59897619
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.25000000 0.75000000 0.50000000 1
Co Co2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.36692900 0.36692900 0.00000000 1
Ge Ge4 1 0.63307100 0.63307100 0.00000000 1
|
# generated using pymatgen
data_Pr(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03643400
_cell_length_b 4.03643400
_cell_length_c 10.38483001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(CoGe)2
_chemical_formula_sum 'Pr2 Co4 Ge4'
_cell_volume 169.19795266
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.00000000 0.50000000 0.75000000 1.0
Co Co3 1 0.50000000 0.00000000 0.75000000 1.0
Co Co4 1 0.50000000 0.00000000 0.25000000 1.0
Co Co5 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge6 1 0.00000000 0.00000000 0.63307100 1.0
Ge Ge7 1 0.50000000 0.50000000 0.86692900 1.0
Ge Ge8 1 0.50000000 0.50000000 0.13307100 1.0
Ge Ge9 1 0.00000000 0.00000000 0.36692900 1.0
|
[
[
0,
0,
0
],
[
0.5751948250833318,
2.821675222952357,
1.5877005707529677
],
[
2.7217733250809633,
0.9405584076507856,
1.5877005710071659
],
[
1.2097532263716344,
1.3804726238435803,
3.339261417341794
],
[
2.087214923792661,
2.381761006759562,
-0.16386027558165975
]
] |
[
[
3.7950625750797786,
0,
-1.3748816338657348
],
[
-0.4980944249154837,
3.7622336306031428,
-1.3748816343741312
],
[
0,
0,
5.92516441
]
] |
[
59,
27,
27,
32,
32
] |
[
1,
1,
1
] | -0.582119
| 0
| 0
| 139
| 139
|
[
"Co",
"Ge",
"Pr"
] |
mp-1519936
|
mp-1519936
|
Ba2TbCeO6
|
# generated using pymatgen
data_Ba2TbCeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28695376
_cell_length_b 6.28695376
_cell_length_c 6.28695376
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TbCeO6
_chemical_formula_sum 'Ba2 Tb1 Ce1 O6'
_cell_volume 175.71377196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tb Tb2 1 0.50000000 0.50000000 0.50000000 1
Ce Ce3 1 -0.00000000 0.00000000 0.00000000 1
O O4 1 0.75189394 0.24810606 0.24810606 1
O O5 1 0.24810606 0.75189394 0.75189394 1
O O6 1 0.75189394 0.24810606 0.75189394 1
O O7 1 0.24810606 0.75189394 0.24810606 1
O O8 1 0.75189394 0.75189394 0.24810606 1
O O9 1 0.24810606 0.24810606 0.75189394 1
|
# generated using pymatgen
data_Ba2TbCeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89109527
_cell_length_b 8.89109527
_cell_length_c 8.89109527
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TbCeO6
_chemical_formula_sum 'Ba8 Tb4 Ce4 O24'
_cell_volume 702.85508627
_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
Tb Tb8 1 0.00000000 0.50000000 0.00000000 1.0
Tb Tb9 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb10 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb11 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
O O16 1 0.00000000 0.24810606 0.00000000 1.0
O O17 1 0.00000000 0.75189394 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.25189394 1.0
O O19 1 0.00000000 0.50000000 0.74810606 1.0
O O20 1 0.75189394 0.00000000 0.00000000 1.0
O O21 1 0.74810606 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.74810606 0.50000000 1.0
O O23 1 0.00000000 0.25189394 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.75189394 1.0
O O25 1 0.00000000 0.00000000 0.24810606 1.0
O O26 1 0.75189394 0.50000000 0.50000000 1.0
O O27 1 0.74810606 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.24810606 0.50000000 1.0
O O29 1 0.50000000 0.75189394 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.75189394 1.0
O O31 1 0.50000000 0.50000000 0.24810606 1.0
O O32 1 0.25189394 0.00000000 0.50000000 1.0
O O33 1 0.24810606 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.74810606 0.00000000 1.0
O O35 1 0.50000000 0.25189394 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.25189394 1.0
O O37 1 0.50000000 0.00000000 0.74810606 1.0
O O38 1 0.25189394 0.50000000 0.00000000 1.0
O O39 1 0.24810606 0.00000000 0.00000000 1.0
|
[
[
5.444661668578095,
3.849957187118034,
9.430430640000003
],
[
1.814887222859365,
1.283319062372678,
3.1434768800000006
],
[
3.62977444571873,
2.566638124745356,
6.286953760000001
],
[
0,
0,
0
],
[
2.715456259275323,
3.8596793043379938,
4.703308206795787
],
[
4.544092632162137,
1.2735969451527172,
7.870599313204216
],
[
4.544092632162137,
1.2735969451527165,
4.703308206795787
],
[
2.7154562592753235,
3.859679304337994,
7.870599313204216
],
[
5.458410818605545,
3.8596793043379933,
6.28695376
],
[
1.8011380728319162,
1.2735969451527176,
6.286953760000001
]
] |
[
[
5.444661668578095,
0,
3.1434768800000015
],
[
1.8148872228593653,
5.133276249490712,
3.143476880000001
],
[
0,
0,
6.28695376
]
] |
[
56,
56,
65,
58,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.334116
| 0
| 0.069101
| 225
| 225
|
[
"Ba",
"Ce",
"O",
"Tb"
] |
mp-555021
|
mp-555021
|
TePbO3
|
# generated using pymatgen
data_TePbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43069400
_cell_length_b 5.43069400
_cell_length_c 12.17689900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TePbO3
_chemical_formula_sum 'Te4 Pb4 O12'
_cell_volume 359.12643053
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.25027200 0.25513100 0.49015200 1
Te Te1 1 0.25513100 0.74972800 0.24015200 1
Te Te2 1 0.74972800 0.74486900 0.99015200 1
Te Te3 1 0.74486900 0.25027200 0.74015200 1
Pb Pb4 1 0.75573000 0.24130100 0.24966200 1
Pb Pb5 1 0.24130100 0.24427000 0.99966200 1
Pb Pb6 1 0.24427000 0.75869900 0.74966200 1
Pb Pb7 1 0.75869900 0.75573000 0.49966200 1
O O8 1 0.39211700 0.02065500 0.58783100 1
O O9 1 0.52037900 0.12460900 0.84560200 1
O O10 1 0.47962100 0.87539100 0.34560200 1
O O11 1 0.12029700 0.06446200 0.20195300 1
O O12 1 0.06446200 0.87970300 0.95195300 1
O O13 1 0.02065500 0.60788300 0.33783100 1
O O14 1 0.12460900 0.47962100 0.59560200 1
O O15 1 0.87539100 0.52037900 0.09560200 1
O O16 1 0.97934500 0.39211700 0.83783100 1
O O17 1 0.60788300 0.97934500 0.08783100 1
O O18 1 0.87970300 0.93553800 0.70195300 1
O O19 1 0.93553800 0.12029700 0.45195300 1
|
# generated using pymatgen
data_TePbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43069400
_cell_length_b 5.43069400
_cell_length_c 12.17689900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TePbO3
_chemical_formula_sum 'Te4 Pb4 O12'
_cell_volume 359.12643053
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.25027200 0.25513100 0.49015200 1.0
Te Te1 1 0.25513100 0.74972800 0.24015200 1.0
Te Te2 1 0.74972800 0.74486900 0.99015200 1.0
Te Te3 1 0.74486900 0.25027200 0.74015200 1.0
Pb Pb4 1 0.75573000 0.24130100 0.24966200 1.0
Pb Pb5 1 0.24130100 0.24427000 0.99966200 1.0
Pb Pb6 1 0.24427000 0.75869900 0.74966200 1.0
Pb Pb7 1 0.75869900 0.75573000 0.49966200 1.0
O O8 1 0.39211700 0.02065500 0.58783100 1.0
O O9 1 0.52037900 0.12460900 0.84560200 1.0
O O10 1 0.47962100 0.87539100 0.34560200 1.0
O O11 1 0.12029700 0.06446200 0.20195300 1.0
O O12 1 0.06446200 0.87970300 0.95195300 1.0
O O13 1 0.02065500 0.60788300 0.33783100 1.0
O O14 1 0.12460900 0.47962100 0.59560200 1.0
O O15 1 0.87539100 0.52037900 0.09560200 1.0
O O16 1 0.97934500 0.39211700 0.83783100 1.0
O O17 1 0.60788300 0.97934500 0.08783100 1.0
O O18 1 0.87970300 0.93553800 0.70195300 1.0
O O19 1 0.93553800 0.12029700 0.45195300 1.0
|
[
[
1.3591506487679998,
1.385538390914,
5.968531398648
],
[
1.3855383909139998,
4.071543351232,
2.9243066486480007
],
[
4.071543351232,
4.045155609086,
12.056980898648002
],
[
4.045155609086,
1.3591506487679998,
9.012756148648002
],
[
4.10413837662,
1.310431892894,
3.0401089581380005
],
[
1.310431892894,
1.32655562338,
12.172783208138002
],
[
1.3265556233799998,
4.120262107106,
9.128558458138002
],
[
4.120262107106,
4.10413837662,
6.084333708138001
],
[
2.1294674391979997,
0.11217098456999999,
7.157958716069
],
[
2.826019113026,
0.676713348646,
10.296810148198
],
[
2.6046748869739997,
4.753980651354,
4.208360648198001
],
[
0.653296196118,
0.350073396628,
2.459161283747
],
[
0.35007339662799974,
4.777397803882,
11.591835533747002
],
[
0.11217098456999978,
3.3012265608019997,
4.113733966069001
],
[
0.6767133486459999,
2.604674886974,
7.252585398198
],
[
4.753980651354,
2.826019113026,
1.1641358981980006
],
[
5.31852301543,
2.1294674391979997,
10.202183466069
],
[
3.3012265608019993,
5.31852301543,
1.0695092160690007
],
[
4.777397803882,
5.080620603372,
8.547610783747002
],
[
5.080620603372,
0.653296196118,
5.503386033747001
]
] |
[
[
5.430694,
0,
3.325341012124368e-16
],
[
-3.325341012124368e-16,
5.430694,
3.325341012124368e-16
],
[
0,
0,
12.176899
]
] |
[
52,
52,
52,
52,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.548174
| 2.7778
| 0.002718
| 76
| 76
|
[
"O",
"Pb",
"Te"
] |
mp-1219896
|
mp-1219896
|
Pr3MgNi14
|
# generated using pymatgen
data_Pr3MgNi14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40133821
_cell_length_b 12.40133821
_cell_length_c 12.40133800
_cell_angle_alpha 23.19176686
_cell_angle_beta 23.19176686
_cell_angle_gamma 23.19177166
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3MgNi14
_chemical_formula_sum 'Pr3 Mg1 Ni14'
_cell_volume 259.65456688
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05167900 0.05167900 0.05167900 1
Pr Pr1 1 0.94378300 0.94378300 0.94378300 1
Pr Pr2 1 0.15039500 0.15039500 0.15039500 1
Mg Mg3 1 0.85316800 0.85316800 0.85316800 1
Ni Ni4 1 0.61151300 0.10895200 0.61151300 1
Ni Ni5 1 0.10895200 0.61151300 0.61151300 1
Ni Ni6 1 0.61151300 0.61151300 0.10895200 1
Ni Ni7 1 0.38921300 0.88910900 0.38921300 1
Ni Ni8 1 0.88910900 0.38921300 0.38921300 1
Ni Ni9 1 0.38921300 0.38921300 0.88910900 1
Ni Ni10 1 0.38889500 0.38889400 0.38889500 1
Ni Ni11 1 0.61201300 0.61201300 0.61201300 1
Ni Ni12 1 0.27796700 0.27796700 0.27796700 1
Ni Ni13 1 0.72207700 0.72207700 0.72207700 1
Ni Ni14 1 0.50083500 0.50083500 0.50083500 1
Ni Ni15 1 0.00057300 0.49955100 0.49955100 1
Ni Ni16 1 0.49955100 0.49955100 0.00057300 1
Ni Ni17 1 0.49955100 0.00057300 0.49955100 1
|
# generated using pymatgen
data_Pr3MgNi14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98552547
_cell_length_b 4.98552547
_cell_length_c 36.18801323
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3MgNi14
_chemical_formula_sum 'Pr9 Mg3 Ni42'
_cell_volume 778.96375550
_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 0.00000000 0.00000000 0.05167900 1.0
Pr Pr1 1 0.66666667 0.33333333 0.27711633 1.0
Pr Pr2 1 0.00000000 0.00000000 0.15039500 1.0
Pr Pr3 1 0.66666667 0.33333333 0.38501233 1.0
Pr Pr4 1 0.33333333 0.66666667 0.61044967 1.0
Pr Pr5 1 0.66666667 0.33333333 0.48372833 1.0
Pr Pr6 1 0.33333333 0.66666667 0.71834567 1.0
Pr Pr7 1 0.00000000 0.00000000 0.94378300 1.0
Pr Pr8 1 0.33333333 0.66666667 0.81706167 1.0
Mg Mg9 1 0.66666667 0.33333333 0.18650133 1.0
Mg Mg10 1 0.33333333 0.66666667 0.51983467 1.0
Mg Mg11 1 0.00000000 0.00000000 0.85316800 1.0
Ni Ni12 1 0.50085367 0.49914633 0.11065933 1.0
Ni Ni13 1 0.99829267 0.49914633 0.11065933 1.0
Ni Ni14 1 0.50085367 0.00170733 0.11065933 1.0
Ni Ni15 1 0.16670133 0.83329867 0.22251167 1.0
Ni Ni16 1 0.66659733 0.83329867 0.22251167 1.0
Ni Ni17 1 0.16670133 0.33340267 0.22251167 1.0
Ni Ni18 1 0.33333333 0.66666667 0.05556133 1.0
Ni Ni19 1 0.33333333 0.66666667 0.27867967 1.0
Ni Ni20 1 0.00000000 0.00000000 0.27796700 1.0
Ni Ni21 1 0.66666667 0.33333333 0.05541033 1.0
Ni Ni22 1 0.33333333 0.66666667 0.16750167 1.0
Ni Ni23 1 0.66734800 0.83367400 0.33322500 1.0
Ni Ni24 1 0.16632600 0.33265200 0.33322500 1.0
Ni Ni25 1 0.16632600 0.83367400 0.33322500 1.0
Ni Ni26 1 0.16752033 0.83247967 0.44399267 1.0
Ni Ni27 1 0.66495933 0.83247967 0.44399267 1.0
Ni Ni28 1 0.16752033 0.33504067 0.44399267 1.0
Ni Ni29 1 0.83336800 0.16663200 0.55584500 1.0
Ni Ni30 1 0.33326400 0.16663200 0.55584500 1.0
Ni Ni31 1 0.83336800 0.66673600 0.55584500 1.0
Ni Ni32 1 0.00000000 0.00000000 0.38889467 1.0
Ni Ni33 1 0.00000000 0.00000000 0.61201300 1.0
Ni Ni34 1 0.66666667 0.33333333 0.61130033 1.0
Ni Ni35 1 0.33333333 0.66666667 0.38874367 1.0
Ni Ni36 1 0.00000000 0.00000000 0.50083500 1.0
Ni Ni37 1 0.33401467 0.16700733 0.66655833 1.0
Ni Ni38 1 0.83299267 0.66598533 0.66655833 1.0
Ni Ni39 1 0.83299267 0.16700733 0.66655833 1.0
Ni Ni40 1 0.83418700 0.16581300 0.77732600 1.0
Ni Ni41 1 0.33162600 0.16581300 0.77732600 1.0
Ni Ni42 1 0.83418700 0.66837400 0.77732600 1.0
Ni Ni43 1 0.50003467 0.49996533 0.88917833 1.0
Ni Ni44 1 0.99993067 0.49996533 0.88917833 1.0
Ni Ni45 1 0.50003467 0.00006933 0.88917833 1.0
Ni Ni46 1 0.66666667 0.33333333 0.72222800 1.0
Ni Ni47 1 0.66666667 0.33333333 0.94534633 1.0
Ni Ni48 1 0.33333333 0.66666667 0.94463367 1.0
Ni Ni49 1 0.00000000 0.00000000 0.72207700 1.0
Ni Ni50 1 0.66666667 0.33333333 0.83416833 1.0
Ni Ni51 1 0.00068133 0.50034067 0.99989167 1.0
Ni Ni52 1 0.49965933 0.99931867 0.99989167 1.0
Ni Ni53 1 0.49965933 0.50034067 0.99989167 1.0
|
[
[
0.3732689486957757,
0.2215574806051345,
10.582249696428638
],
[
6.816789957370407,
4.046173179008024,
3.983080614882428
],
[
1.0862784407419104,
0.6447713248245749,
7.107470366810214
],
[
6.162292660865682,
3.6576898278395755,
7.172706703392639
],
[
1.9624664160308956,
2.6216699169350735,
9.006364694021432
],
[
3.2413342210190095,
0.46709747918672206,
9.006364694021432
],
[
4.416858194311033,
2.6216699169350735,
9.509995095744062
],
[
5.252598255359615,
1.6686284893044805,
5.404052985075303
],
[
3.9805120802637792,
3.8117755766046284,
5.404052985075303
],
[
2.81122172117744,
1.66862848930448,
4.9030932542176835
],
[
2.8089199755171563,
1.6672651641853324,
11.113677437380632
],
[
4.42046961237926,
2.6238135098897075,
3.25996639003038
],
[
2.007710092341545,
1.1916962056418938,
2.6169668148218648
],
[
5.2154438489018675,
3.095678339807537,
11.787078204456389
],
[
3.6174491364006434,
2.147172754868952,
7.17340510622955
],
[
2.4410319194452366,
0.0024565575260114014,
0.5052186508698039
],
[
3.6081750148014367,
2.1416680081614494,
1.0052584283112562
],
[
1.171281780462388,
2.14166800816145,
0.5052186508698039
]
] |
[
[
4.883768892293946,
0,
1.002127904319336
],
[
2.3390672441594624,
4.287185909269423,
1.002127904319336
],
[
0,
0,
12.401338
]
] |
[
59,
59,
59,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.279053
| 0
| 0
| 160
| 160
|
[
"Mg",
"Ni",
"Pr"
] |
mp-1078762
|
mp-1078762
|
RbCu4Se3
|
# generated using pymatgen
data_RbCu4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05360600
_cell_length_b 4.05360600
_cell_length_c 10.05035800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCu4Se3
_chemical_formula_sum 'Rb1 Cu4 Se3'
_cell_volume 165.14468467
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1
Cu Cu1 1 0.00000000 0.50000000 0.84660200 1
Cu Cu2 1 0.50000000 0.00000000 0.84660200 1
Cu Cu3 1 0.00000000 0.50000000 0.15339800 1
Cu Cu4 1 0.50000000 0.00000000 0.15339800 1
Se Se5 1 0.00000000 0.00000000 0.00000000 1
Se Se6 1 0.50000000 0.50000000 0.71271300 1
Se Se7 1 0.50000000 0.50000000 0.28728700 1
|
# generated using pymatgen
data_RbCu4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05360600
_cell_length_b 4.05360600
_cell_length_c 10.05035800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCu4Se3
_chemical_formula_sum 'Rb1 Cu4 Se3'
_cell_volume 165.14468467
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.84660200 1.0
Cu Cu2 1 0.50000000 0.00000000 0.84660200 1.0
Cu Cu3 1 0.00000000 0.50000000 0.15339800 1.0
Cu Cu4 1 0.50000000 0.00000000 0.15339800 1.0
Se Se5 1 0.00000000 0.00000000 0.00000000 1.0
Se Se6 1 0.50000000 0.50000000 0.71271300 1.0
Se Se7 1 0.50000000 0.50000000 0.28728700 1.0
|
[
[
0,
0,
5.025179
],
[
-1.2410589032261266e-16,
2.026803,
8.508653183516
],
[
2.026803,
0,
8.508653183516
],
[
-1.2410589032261266e-16,
2.026803,
1.5417048164840002
],
[
2.026803,
0,
1.5417048164840002
],
[
0,
0,
0
],
[
2.026803,
2.026803,
7.163020801254
],
[
2.026803,
2.026803,
2.887337198746
]
] |
[
[
4.053606,
0,
2.4821178064522533e-16
],
[
-2.4821178064522533e-16,
4.053606,
2.4821178064522533e-16
],
[
0,
0,
10.050358
]
] |
[
37,
29,
29,
29,
29,
34,
34,
34
] |
[
1,
1,
1
] | -0.53406
| 0
| 0.00041
| 123
| 123
|
[
"Cu",
"Rb",
"Se"
] |
mp-1228170
|
mp-1228170
|
Al5AgS8
|
# generated using pymatgen
data_Al5AgS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20111182
_cell_length_b 7.20111182
_cell_length_c 7.20111182
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al5AgS8
_chemical_formula_sum 'Al5 Ag1 S8'
_cell_volume 264.04847675
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.64548100 0.11817300 0.11817300 1
Al Al1 1 0.11817300 0.64548100 0.11817300 1
Al Al2 1 0.11817300 0.11817300 0.64548100 1
Al Al3 1 0.11817300 0.11817300 0.11817300 1
Al Al4 1 0.50000000 0.50000000 0.50000000 1
Ag Ag5 1 0.75000000 0.75000000 0.75000000 1
S S6 1 0.33894500 0.88701800 0.88701800 1
S S7 1 0.88701800 0.33894500 0.88701800 1
S S8 1 0.88701800 0.88701800 0.33894500 1
S S9 1 0.88701800 0.88701800 0.88701800 1
S S10 1 0.90040700 0.36653100 0.36653100 1
S S11 1 0.36653100 0.90040700 0.36653100 1
S S12 1 0.36653100 0.36653100 0.90040700 1
S S13 1 0.36653100 0.36653100 0.36653100 1
|
# generated using pymatgen
data_Al5AgS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.18391000
_cell_length_b 10.18391000
_cell_length_c 10.18391000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al5AgS8
_chemical_formula_sum 'Al20 Ag4 S32'
_cell_volume 1056.19390701
_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
Al Al0 1 0.88182700 0.11817300 0.11817300 1.0
Al Al1 1 0.88182700 0.38182700 0.38182700 1.0
Al Al2 1 0.61817300 0.11817300 0.38182700 1.0
Al Al3 1 0.61817300 0.38182700 0.11817300 1.0
Al Al4 1 0.00000000 0.00000000 0.50000000 1.0
Al Al5 1 0.88182700 0.61817300 0.61817300 1.0
Al Al6 1 0.88182700 0.88182700 0.88182700 1.0
Al Al7 1 0.61817300 0.61817300 0.88182700 1.0
Al Al8 1 0.61817300 0.88182700 0.61817300 1.0
Al Al9 1 0.00000000 0.50000000 0.00000000 1.0
Al Al10 1 0.38182700 0.11817300 0.61817300 1.0
Al Al11 1 0.38182700 0.38182700 0.88182700 1.0
Al Al12 1 0.11817300 0.11817300 0.88182700 1.0
Al Al13 1 0.11817300 0.38182700 0.61817300 1.0
Al Al14 1 0.50000000 0.00000000 0.00000000 1.0
Al Al15 1 0.38182700 0.61817300 0.11817300 1.0
Al Al16 1 0.38182700 0.88182700 0.38182700 1.0
Al Al17 1 0.11817300 0.61817300 0.38182700 1.0
Al Al18 1 0.11817300 0.88182700 0.11817300 1.0
Al Al19 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag20 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag21 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag22 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag23 1 0.25000000 0.25000000 0.25000000 1.0
S S24 1 0.61298167 0.88701833 0.38701833 1.0
S S25 1 0.61298167 0.61298167 0.11298167 1.0
S S26 1 0.88701833 0.88701833 0.11298167 1.0
S S27 1 0.88701833 0.61298167 0.38701833 1.0
S S28 1 0.63346900 0.86653100 0.86653100 1.0
S S29 1 0.63346900 0.13346900 0.13346900 1.0
S S30 1 0.86653100 0.86653100 0.63346900 1.0
S S31 1 0.86653100 0.13346900 0.36653100 1.0
S S32 1 0.61298167 0.38701833 0.88701833 1.0
S S33 1 0.61298167 0.11298167 0.61298167 1.0
S S34 1 0.88701833 0.38701833 0.61298167 1.0
S S35 1 0.88701833 0.11298167 0.88701833 1.0
S S36 1 0.63346900 0.36653100 0.36653100 1.0
S S37 1 0.63346900 0.63346900 0.63346900 1.0
S S38 1 0.86653100 0.36653100 0.13346900 1.0
S S39 1 0.86653100 0.63346900 0.86653100 1.0
S S40 1 0.11298167 0.88701833 0.88701833 1.0
S S41 1 0.11298167 0.61298167 0.61298167 1.0
S S42 1 0.38701833 0.88701833 0.61298167 1.0
S S43 1 0.38701833 0.61298167 0.88701833 1.0
S S44 1 0.13346900 0.86653100 0.36653100 1.0
S S45 1 0.13346900 0.13346900 0.63346900 1.0
S S46 1 0.36653100 0.86653100 0.13346900 1.0
S S47 1 0.36653100 0.13346900 0.86653100 1.0
S S48 1 0.11298167 0.38701833 0.38701833 1.0
S S49 1 0.11298167 0.11298167 0.11298167 1.0
S S50 1 0.38701833 0.38701833 0.11298167 1.0
S S51 1 0.38701833 0.11298167 0.38701833 1.0
S S52 1 0.13346900 0.36653100 0.86653100 1.0
S S53 1 0.13346900 0.63346900 0.13346900 1.0
S S54 1 0.36653100 0.36653100 0.63346900 1.0
S S55 1 0.36653100 0.63346900 0.36653100 1.0
|
[
[
7.332504110324856,
5.184863379488939,
8.90306579420972
],
[
7.332504110324856,
5.184863379488939,
12.70026966579028
],
[
6.236345771612394,
2.084459401257888,
10.80166773
],
[
4.044029094187468,
5.184863379488939,
10.80166773
],
[
4.157563847741596,
2.939841589954117,
7.201111820000001
],
[
2.078781923870798,
1.4699207949770592,
3.600555910000001
],
[
0.9394535209453103,
0.6642983650323923,
5.573923389261431
],
[
0.9394535209453101,
0.6642983650323916,
1.6271884307385716
],
[
2.0787777663069495,
3.8867939644942386,
3.600555910000002
],
[
4.35742625703023,
0.6642983650323923,
3.6005559100000006
],
[
5.267375626130041,
3.724597024293289,
5.27886143299284
],
[
5.267375626130041,
3.724597024293289,
9.12336220700716
],
[
4.157563847741595,
0.5855752869366017,
7.20111182
],
[
1.9379402909647019,
3.7245970242932893,
7.20111182
]
] |
[
[
6.2363457716123945,
0,
3.6005559099999993
],
[
2.0787819238707965,
5.879683179908234,
3.6005559100000006
],
[
0,
0,
7.2011118199999995
]
] |
[
13,
13,
13,
13,
13,
47,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.228587
| 1.5513
| 0.029918
| 216
| 216
|
[
"Ag",
"Al",
"S"
] |
mp-1279318
|
mp-1279318
|
Li3FeO4
|
# generated using pymatgen
data_Li3FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20744192
_cell_length_b 5.77038665
_cell_length_c 5.20747191
_cell_angle_alpha 89.98513394
_cell_angle_beta 67.39582409
_cell_angle_gamma 90.04013093
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3FeO4
_chemical_formula_sum 'Li6 Fe2 O8'
_cell_volume 144.45864325
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46945800 0.00000000 0.46944200 1
Li Li1 1 0.96884100 0.49997600 0.96886300 1
Li Li2 1 0.50590300 0.24084300 0.99598100 1
Li Li3 1 0.99588400 0.75918700 0.50569500 1
Li Li4 1 0.00649800 0.25976700 0.49594700 1
Li Li5 1 0.49608000 0.74026700 0.00670300 1
Fe Fe6 1 0.51254000 0.50001500 0.51234200 1
Fe Fe7 1 0.01204100 0.99996900 0.01221400 1
O O8 1 0.72774200 0.26965400 0.26783200 1
O O9 1 0.26775300 0.73024400 0.72757400 1
O O10 1 0.22728700 0.23051900 0.76703100 1
O O11 1 0.76706500 0.76935300 0.22749700 1
O O12 1 0.22189300 0.00001000 0.22159100 1
O O13 1 0.72177800 0.50003200 0.72206800 1
O O14 1 0.29943300 0.50007000 0.29972900 1
O O15 1 0.79980500 0.00009200 0.79949100 1
|
# generated using pymatgen
data_Li3FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77834114
_cell_length_b 8.66494107
_cell_length_c 5.77038665
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3FeO4
_chemical_formula_sum 'Li12 Fe4 O16'
_cell_volume 288.91740529
_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 0.53064900 0.50000000 1.0
Li Li1 1 0.00000000 0.03064900 0.00000000 1.0
Li Li2 1 0.24513800 0.24915700 0.25917200 1.0
Li Li3 1 0.75486200 0.24915700 0.74082800 1.0
Li Li4 1 0.24513800 0.74915700 0.24082800 1.0
Li Li5 1 0.75486200 0.74915700 0.75917200 1.0
Li Li6 1 0.50000000 0.03064900 0.50000000 1.0
Li Li7 1 0.50000000 0.53064900 0.00000000 1.0
Li Li8 1 0.74513800 0.74915700 0.25917200 1.0
Li Li9 1 0.25486200 0.74915700 0.74082800 1.0
Li Li10 1 0.74513800 0.24915700 0.24082800 1.0
Li Li11 1 0.25486200 0.24915700 0.75917200 1.0
Fe Fe12 1 0.00000000 0.48765800 0.00000000 1.0
Fe Fe13 1 0.00000000 0.98765800 0.50000000 1.0
Fe Fe14 1 0.50000000 0.98765800 0.00000000 1.0
Fe Fe15 1 0.50000000 0.48765800 0.50000000 1.0
O O16 1 0.77014400 0.50231200 0.23036100 1.0
O O17 1 0.22985600 0.50231200 0.76963900 1.0
O O18 1 0.27014400 0.50231200 0.26963900 1.0
O O19 1 0.72985600 0.50231200 0.73036100 1.0
O O20 1 0.00000000 0.77835700 0.50000000 1.0
O O21 1 0.00000000 0.27835700 0.00000000 1.0
O O22 1 0.00000000 0.70051800 0.00000000 1.0
O O23 1 0.00000000 0.20051800 0.50000000 1.0
O O24 1 0.27014400 0.00231200 0.23036100 1.0
O O25 1 0.72985600 0.00231200 0.76963900 1.0
O O26 1 0.77014400 0.00231200 0.26963900 1.0
O O27 1 0.22985600 0.00231200 0.73036100 1.0
O O28 1 0.50000000 0.27835700 0.50000000 1.0
O O29 1 0.50000000 0.77835700 0.00000000 1.0
O O30 1 0.50000000 0.20051800 0.00000000 1.0
O O31 1 0.50000000 0.70051800 0.50000000 1.0
|
[
[
1.8231501493165352,
2.256816415819844,
0.0025693697992168895
],
[
-1.7769777402199012,
4.657755213808013,
2.8864775534657086
],
[
0.5794661411255185,
4.788123496927552,
1.3929051006113775
],
[
-0.9907445140848149,
2.43110070551424,
4.381500806741672
],
[
4.180935549976138,
2.384237735389258,
1.5032498016237485
],
[
2.610717039184041,
0.03222430126669639,
4.273473858563316
],
[
1.512936313735632,
2.463055789882393,
2.887750078064609
],
[
5.120290809188118,
0.05871812855011603,
5.7738277325528955
],
[
0.8816858449157328,
1.2875875066181985,
1.5573627484404173
],
[
2.3568505561279065,
3.4977717096546694,
4.21744406572172
],
[
2.4885993387329672,
3.687459051901429,
1.334038503832299
],
[
0.7576465356999768,
1.0936792279978507,
4.440621262931623
],
[
3.6084185727400766,
1.065286460090778,
0.0031951559833183736
],
[
0.0035629017779133638,
3.471301919594333,
2.8873683732543167
],
[
3.0482358141516506,
1.4409305675616286,
2.8885574616865917
],
[
-0.5577247657732539,
3.8435087041641407,
0.002341286618897892
]
] |
[
[
5.207440642656786,
0,
0.0036473798220325454
],
[
-2.001558923402426,
4.807444616842643,
0.001351139467018499
],
[
0,
0,
5.77038665
]
] |
[
3,
3,
3,
3,
3,
3,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.752632
| 0.0075
| 0.068381
| 41
| 41
|
[
"Fe",
"Li",
"O"
] |
mp-1571
|
mp-1571
|
PrPd3
|
# generated using pymatgen
data_PrPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22750600
_cell_length_b 4.22750600
_cell_length_c 4.22750600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPd3
_chemical_formula_sum 'Pr1 Pd3'
_cell_volume 75.55317124
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.50000000 0.50000000 0.00000000 1
Pd Pd2 1 0.50000000 0.00000000 0.50000000 1
Pd Pd3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_PrPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22750600
_cell_length_b 4.22750600
_cell_length_c 4.22750600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPd3
_chemical_formula_sum 'Pr1 Pd3'
_cell_volume 75.55317124
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd2 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.113753,
2.113753,
2.588600845638115e-16
],
[
2.113753,
0,
2.113753
],
[
-1.2943004228190575e-16,
2.113753,
2.113753
]
] |
[
[
4.227506,
0,
2.588600845638115e-16
],
[
-2.588600845638115e-16,
4.227506,
2.588600845638115e-16
],
[
0,
0,
4.227506
]
] |
[
59,
46,
46,
46
] |
[
1,
1,
1
] | -0.761975
| 0
| 0
| 221
| 221
|
[
"Pr",
"Pd"
] |
mp-1176519
|
mp-1176519
|
LiVO2
|
# generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95341413
_cell_length_b 10.51042819
_cell_length_c 5.16268449
_cell_angle_alpha 75.81315835
_cell_angle_beta 89.97684821
_cell_angle_gamma 81.93786104
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO2
_chemical_formula_sum 'Li4 V4 O8'
_cell_volume 153.73867494
_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 0.38029900 0.24021300 0.04801300 1
Li Li1 1 0.88037200 0.24004200 0.54697300 1
Li Li2 1 0.63090300 0.74016500 0.96368100 1
Li Li3 1 0.13091600 0.74012500 0.46381200 1
V V4 1 0.24962900 0.49965300 0.91660700 1
V V5 1 0.00023500 0.99962100 0.33321500 1
V V6 1 0.74963700 0.49964100 0.41662800 1
V V7 1 0.50025200 0.99968900 0.83329300 1
O O8 1 0.05662200 0.88716900 0.72745300 1
O O9 1 0.55675100 0.88700400 0.22756100 1
O O10 1 0.80561200 0.38697800 0.13466200 1
O O11 1 0.30553900 0.38713800 0.63464900 1
O O12 1 0.44282500 0.11416900 0.43854800 1
O O13 1 0.94287500 0.11418600 0.93866500 1
O O14 1 0.19277200 0.61417400 0.19705300 1
O O15 1 0.69274200 0.61427200 0.69716800 1
|
# generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96339054
_cell_length_b 2.96339054
_cell_length_c 10.08285084
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO2
_chemical_formula_sum 'Li2 V2 O4'
_cell_volume 76.68170364
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75987250 1.0
Li Li1 1 0.66666667 0.33333333 0.25987250 1.0
V V2 1 0.33333333 0.66666667 0.50035300 1.0
V V3 1 0.66666667 0.33333333 0.00035300 1.0
O O4 1 0.33333333 0.66666667 0.11291350 1.0
O O5 1 0.66666667 0.33333333 0.61291350 1.0
O O6 1 0.00000000 0.00000000 0.88582250 1.0
O O7 1 0.00000000 0.00000000 0.38582250 1.0
|
[
[
1.6435303702848933,
4.761930741581853,
9.44691604405444
],
[
0.26957973289547627,
2.2660847239159803,
8.610247677711229
],
[
1.072889623289538,
0.1816711390003338,
2.929814092923759
],
[
2.4464277768858467,
2.6820640622900225,
3.7698146910978942
],
[
2.1794826176995468,
0.41713982473787536,
5.675187235811058
],
[
2.8054372051250396,
3.335322845296896,
1.2617734170544113
],
[
0.6287917030469421,
2.9180829786311047,
6.100827342379847
],
[
1.4318483425218742,
0.833884483860479,
0.42120165397355075
],
[
2.710375729034631,
1.3633063663956644,
1.921508728796303
],
[
1.159346392542923,
3.8638143379024554,
2.348596731095179
],
[
0.41516692175744496,
4.32850409097914,
7.618548673692807
],
[
1.9660493279296576,
1.8275209203147431,
7.191369824874865
],
[
1.5298612128218139,
2.8084370256343996,
10.251651664272739
],
[
0.1561827584325374,
0.306803582438545,
9.411552917671372
],
[
2.2182990706364185,
4.016418294746593,
5.405521294278787
],
[
0.8448541999471023,
1.51479485574353,
4.5646068701806515
]
] |
[
[
2.9242242063597694,
0,
0.4142074531237189
],
[
-0.1771182743256599,
5.002096395835084,
1.2652951857017876
],
[
0,
0,
10.51042819
]
] |
[
3,
3,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.44385
| 1.6625
| 0.049931
| 186
| 186
|
[
"Li",
"O",
"V"
] |
mp-996990
|
mp-996990
|
BaAgO2
|
# generated using pymatgen
data_BaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33448000
_cell_length_b 4.33448000
_cell_length_c 3.73586000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAgO2
_chemical_formula_sum 'Ba1 Ag1 O2'
_cell_volume 70.18827995
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000000 0.00000000 0.00000000 1
O O3 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_BaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33448000
_cell_length_b 4.33448000
_cell_length_c 3.73586000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAgO2
_chemical_formula_sum 'Ba1 Ag1 O2'
_cell_volume 70.18827995
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.8679299999999996,
2.16724,
2.1672400000000005
],
[
0,
0,
0
],
[
3.73586,
2.16724,
3.6146062600233707e-16
],
[
3.73586,
8.546480465585094e-33,
2.1672400000000005
]
] |
[
[
3.73586,
0,
2.2875544955313157e-16
],
[
-2.65410352898411e-16,
4.33448,
2.65410352898411e-16
],
[
0,
0,
4.33448
]
] |
[
56,
47,
8,
8
] |
[
1,
1,
1
] | -1.753214
| 0
| 0
| 123
| 123
|
[
"Ba",
"Ag",
"O"
] |
mp-867862
|
mp-867862
|
SmMgAg2
|
# generated using pymatgen
data_SmMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02670190
_cell_length_b 5.02670190
_cell_length_c 5.02670190
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgAg2
_chemical_formula_sum 'Sm1 Mg1 Ag2'
_cell_volume 89.81200558
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_SmMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10883000
_cell_length_b 7.10883000
_cell_length_c 7.10883000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgAg2
_chemical_formula_sum 'Sm4 Mg4 Ag8'
_cell_volume 359.24802248
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
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
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.9021676951010034,
2.052142457346451,
5.026701899999999
],
[
1.4510838475505012,
1.0260712286732252,
2.5133509499999986
],
[
4.353251542651504,
3.0782136860196774,
7.540052849999998
]
] |
[
[
4.353251542651505,
0,
2.5133509499999995
],
[
1.4510838475505006,
4.104284914692904,
2.513350949999999
],
[
0,
0,
5.026701899999999
]
] |
[
62,
12,
47,
47
] |
[
1,
1,
1
] | -0.303142
| 0
| 0
| 225
| 225
|
[
"Sm",
"Mg",
"Ag"
] |
mvc-11360
|
mvc-11360
|
BiOF
|
# generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01445800
_cell_length_b 4.00549000
_cell_length_c 5.83501704
_cell_angle_alpha 89.99333270
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiOF
_chemical_formula_sum 'Bi2 O2 F2'
_cell_volume 93.82632283
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.25594800 0.75209600 0.28292800 1
Bi Bi1 1 0.75594800 0.24790400 0.71707200 1
O O2 1 0.25309200 0.24875400 0.50126200 1
O O3 1 0.75309200 0.75124600 0.49873800 1
F F4 1 0.24702000 0.24197900 0.00162600 1
F F5 1 0.74702000 0.75802100 0.99837400 1
|
# generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00549000
_cell_length_b 4.01445800
_cell_length_c 5.83501704
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00666730
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiOF
_chemical_formula_sum 'Bi2 O2 F2'
_cell_volume 93.82632284
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.75209600 0.74405200 0.71707200 1.0
Bi Bi1 1 0.24790400 0.24405200 0.28292800 1.0
O O2 1 0.24875400 0.74690800 0.49873800 1.0
O O3 1 0.75124600 0.24690800 0.50126200 1.0
F F4 1 0.24197900 0.75298000 0.99837400 1.0
F F5 1 0.75802100 0.25298000 0.00162600 1.0
|
[
[
0.9929769862369868,
2.986965503816,
4.184242888002232
],
[
3.012512986643593,
0.9797365038160007,
1.6512402561967814
],
[
3.009108320166644,
2.9984307958640004,
2.910494887410613
],
[
0.9963816527139359,
0.9912017958640006,
2.9249882567884016
],
[
3.0362455147329106,
3.02280658484,
5.825882619064001
],
[
0.96924445814767,
1.01557758484,
0.009600525135013345
]
] |
[
[
4.00548997288058,
0,
0.0004661041990139071
],
[
-2.4581465700057428e-16,
4.014458,
2.4581465700057428e-16
],
[
0,
0,
5.83501704
]
] |
[
83,
83,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.214856
| 2.6764
| 0.0011
| 4
| 4
|
[
"Bi",
"F",
"O"
] |
mp-9126
|
mp-9126
|
Sr(SbO3)2
|
# generated using pymatgen
data_Sr(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35351389
_cell_length_b 5.35351389
_cell_length_c 5.46347400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999868
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SbO3)2
_chemical_formula_sum 'Sr1 Sb2 O6'
_cell_volume 135.60552557
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 0.33333300 0.66666700 0.50000000 1
Sb Sb2 1 0.66666700 0.33333300 0.50000000 1
O O3 1 0.37719400 0.37719400 0.70608600 1
O O4 1 0.62280600 0.00000000 0.70608600 1
O O5 1 0.00000000 0.62280600 0.70608600 1
O O6 1 0.37719400 0.00000000 0.29391400 1
O O7 1 0.00000000 0.37719400 0.29391400 1
O O8 1 0.62280600 0.62280600 0.29391400 1
|
# generated using pymatgen
data_Sr(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35351389
_cell_length_b 5.35351389
_cell_length_c 5.46347400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SbO3)2
_chemical_formula_sum 'Sr1 Sb2 O6'
_cell_volume 135.60552361
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 0.33333333 0.66666667 0.50000000 1.0
Sb Sb2 1 0.66666667 0.33333333 0.50000000 1.0
O O3 1 0.37719400 0.37719400 0.70608600 1.0
O O4 1 0.62280600 0.00000000 0.70608600 1.0
O O5 1 0.00000000 0.62280600 0.70608600 1.0
O O6 1 0.37719400 0.00000000 0.29391400 1.0
O O7 1 0.00000000 0.37719400 0.29391400 1.0
O O8 1 0.62280600 0.62280600 0.29391400 1.0
|
[
[
0,
0,
0
],
[
2.676756998406101,
1.5454263324729416,
2.731737000000001
],
[
-5.693144101345063e-16,
3.090852664945884,
2.7317370000000007
],
[
3.33420063829862,
2.2977644394108214e-16,
1.6057914972360015
],
[
1.0096566792567898,
1.7487766201523969,
1.6057914972360012
],
[
-1.6671003191493088,
2.8875023772664283,
1.6057914972360008
],
[
1.6671003191493095,
2.8875023772664288,
3.8576825027640007
],
[
-1.0096566792567898,
1.7487766201523958,
3.857682502764
],
[
2.0193133585135814,
2.6878079641364205e-16,
3.8576825027640003
]
] |
[
[
5.3535139968122,
0,
1.516527089402121e-15
],
[
-2.6767569984060997,
4.636278997418825,
3.278081824789698e-16
],
[
0,
0,
5.463474
]
] |
[
38,
51,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.386594
| 2.8085
| 0
| 162
| 162
|
[
"O",
"Sb",
"Sr"
] |
mp-753016
|
mp-753016
|
V3O5F
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16358231
_cell_length_b 5.44705171
_cell_length_c 5.13009049
_cell_angle_alpha 87.03628018
_cell_angle_beta 58.10424284
_cell_angle_gamma 63.00836503
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V3 O5 F1'
_cell_volume 105.73200923
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32387000 0.05628500 0.32885500 1
V V1 1 0.72673700 0.44527300 0.13965800 1
V V2 1 0.65706700 0.97748500 0.65298600 1
O O3 1 0.51156500 0.24175500 0.07073100 1
O O4 1 0.19222100 0.21761100 0.73865400 1
O O5 1 0.85272700 0.20218100 0.41290300 1
O O6 1 0.73320300 0.76337800 0.31469500 1
O O7 1 0.54841600 0.76628200 0.93916300 1
F F8 1 0.17870200 0.74160900 0.52398100 1
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99874526
_cell_length_b 5.13009049
_cell_length_c 5.44705171
_cell_angle_alpha 92.96371982
_cell_angle_beta 114.56747734
_cell_angle_gamma 118.71653615
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V3 O5 F1'
_cell_volume 105.73200924
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32387000 0.65272500 0.94371500 1.0
V V1 1 0.72673700 0.86639500 0.55472700 1.0
V V2 1 0.65706700 0.31005300 0.02251500 1.0
O O3 1 0.51156500 0.58229600 0.75824500 1.0
O O4 1 0.19222100 0.93087500 0.78238900 1.0
O O5 1 0.85272700 0.26563000 0.79781900 1.0
O O6 1 0.73320300 0.04789800 0.23662200 1.0
O O7 1 0.54841600 0.48757900 0.23371800 1.0
F F8 1 0.17870200 0.70268300 0.25839100 1.0
|
[
[
-0.3758044050928696,
2.786921741702834,
4.294233423283481
],
[
0.8507117477945889,
3.6992225859322487,
1.281441894758478
],
[
2.1092571577251555,
1.3238246532309756,
-1.3251826571450782
],
[
0.6769178664402999,
2.486213003189082,
2.9125628405758177
],
[
-1.761890560272552,
3.9745310449387197,
3.6153109954278566
],
[
3.1245541680297153,
1.1341530081558449,
2.503080809066312
],
[
3.197679204433491,
0.2045087557303341,
-0.2476292271353251
],
[
1.1126415022364264,
2.081802467957756,
0.003972795148384298
],
[
-1.1772260032622321,
3.0002260220230155,
0.8496899484592955
]
] |
[
[
4.546220127136531,
0,
-2.078301413791715
],
[
-2.831496752336095,
4.269672130993656,
-0.2652441722539291
],
[
0,
0,
5.44705171
]
] |
[
23,
23,
23,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] | -2.534395
| 1.1571
| 0.072583
| 1
| 1
|
[
"F",
"O",
"V"
] |
mp-24853
|
mp-24853
|
BaNdCo2O5
|
# generated using pymatgen
data_BaNdCo2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90297700
_cell_length_b 4.01863100
_cell_length_c 7.80707300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNdCo2O5
_chemical_formula_sum 'Ba1 Nd1 Co2 O5'
_cell_volume 122.45100739
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Nd Nd1 1 0.50000000 0.50000000 0.00000000 1
Co Co2 1 0.00000000 0.00000000 0.24521400 1
Co Co3 1 0.00000000 0.00000000 0.75478600 1
O O4 1 0.50000000 0.00000000 0.19030600 1
O O5 1 0.50000000 0.00000000 0.80969400 1
O O6 1 0.00000000 0.50000000 0.19656900 1
O O7 1 0.00000000 0.50000000 0.80343100 1
O O8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_BaNdCo2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90297700
_cell_length_b 4.01863100
_cell_length_c 7.80707300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNdCo2O5
_chemical_formula_sum 'Ba1 Nd1 Co2 O5'
_cell_volume 122.45100739
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.00000000 1.0
Co Co2 1 0.00000000 0.00000000 0.24521400 1.0
Co Co3 1 0.00000000 0.00000000 0.75478600 1.0
O O4 1 0.50000000 0.00000000 0.19030600 1.0
O O5 1 0.50000000 0.00000000 0.80969400 1.0
O O6 1 0.00000000 0.50000000 0.19656900 1.0
O O7 1 0.00000000 0.50000000 0.80343100 1.0
O O8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.9514884999999997,
2.0093155,
3.9035365000000004
],
[
1.9514884999999997,
2.0093155,
2.4252929703250165e-16
],
[
0,
0,
1.9144035986219998
],
[
0,
0,
5.892669401378
],
[
1.9514885,
0,
1.485732834338
],
[
1.9514885,
0,
6.321340165662
],
[
-1.2303508977760817e-16,
2.0093155,
1.5346285325370002
],
[
-1.2303508977760817e-16,
2.0093155,
6.272444467463
],
[
0,
0,
3.9035365
]
] |
[
[
3.902977,
0,
2.3898841450978695e-16
],
[
-2.4607017955521635e-16,
4.018631,
2.4607017955521635e-16
],
[
0,
0,
7.807073
]
] |
[
56,
60,
27,
27,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.331457
| 0
| 0.054206
| 47
| 47
|
[
"Ba",
"Co",
"Nd",
"O"
] |
mp-1226771
|
mp-1226771
|
CdAg2Sn3S8
|
# generated using pymatgen
data_CdAg2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76363741
_cell_length_b 7.76363741
_cell_length_c 7.76363703
_cell_angle_alpha 59.35563462
_cell_angle_beta 59.35563462
_cell_angle_gamma 59.35563032
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAg2Sn3S8
_chemical_formula_sum 'Cd1 Ag2 Sn3 S8'
_cell_volume 326.03450504
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ag Ag1 1 0.11947700 0.11947700 0.11947700 1
Ag Ag2 1 0.88052300 0.88052300 0.88052300 1
Sn Sn3 1 0.00000000 0.50000000 0.50000000 1
Sn Sn4 1 0.50000000 0.50000000 0.00000000 1
Sn Sn5 1 0.50000000 0.00000000 0.50000000 1
S S6 1 0.25569800 0.25569800 0.25569800 1
S S7 1 0.71873400 0.25419400 0.25419400 1
S S8 1 0.25419400 0.25419400 0.71873400 1
S S9 1 0.25419400 0.71873400 0.25419400 1
S S10 1 0.74430200 0.74430200 0.74430200 1
S S11 1 0.28126600 0.74580600 0.74580600 1
S S12 1 0.74580600 0.74580600 0.28126600 1
S S13 1 0.74580600 0.28126600 0.74580600 1
|
# generated using pymatgen
data_CdAg2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68790016
_cell_length_b 7.68790016
_cell_length_c 19.10903310
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAg2Sn3S8
_chemical_formula_sum 'Cd3 Ag6 Sn9 S24'
_cell_volume 978.10350080
_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
Cd Cd0 1 0.66666667 0.33333333 0.83333333 1.0
Cd Cd1 1 0.33333333 0.66666667 0.16666667 1.0
Cd Cd2 1 1.00000000 1.00000000 0.50000000 1.0
Ag Ag3 1 0.33333333 0.66666667 0.78614367 1.0
Ag Ag4 1 0.00000000 0.00000000 0.88052300 1.0
Ag Ag5 1 0.00000000 0.00000000 0.11947700 1.0
Ag Ag6 1 0.66666667 0.33333333 0.21385633 1.0
Ag Ag7 1 0.66666667 0.33333333 0.45281033 1.0
Ag Ag8 1 0.33333333 0.66666667 0.54718967 1.0
Sn Sn9 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn10 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn11 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn12 1 0.66666667 0.83333333 0.33333333 1.0
Sn Sn13 1 0.16666667 0.33333333 0.33333333 1.0
Sn Sn14 1 0.16666667 0.83333333 0.33333333 1.0
Sn Sn15 1 0.33333333 0.16666667 0.66666667 1.0
Sn Sn16 1 0.83333333 0.66666667 0.66666667 1.0
Sn Sn17 1 0.83333333 0.16666667 0.66666667 1.0
S S18 1 0.33333333 0.66666667 0.92236467 1.0
S S19 1 0.97636000 0.48818000 0.74237400 1.0
S S20 1 0.51182000 0.02364000 0.74237400 1.0
S S21 1 0.51182000 0.48818000 0.74237400 1.0
S S22 1 0.00000000 0.00000000 0.74430200 1.0
S S23 1 0.35697333 0.17848667 0.92429267 1.0
S S24 1 0.82151333 0.64302667 0.92429267 1.0
S S25 1 0.82151333 0.17848667 0.92429267 1.0
S S26 1 0.00000000 0.00000000 0.25569800 1.0
S S27 1 0.64302667 0.82151333 0.07570733 1.0
S S28 1 0.17848667 0.35697333 0.07570733 1.0
S S29 1 0.17848667 0.82151333 0.07570733 1.0
S S30 1 0.66666667 0.33333333 0.07763533 1.0
S S31 1 0.02364000 0.51182000 0.25762600 1.0
S S32 1 0.48818000 0.97636000 0.25762600 1.0
S S33 1 0.48818000 0.51182000 0.25762600 1.0
S S34 1 0.66666667 0.33333333 0.58903133 1.0
S S35 1 0.30969333 0.15484667 0.40904067 1.0
S S36 1 0.84515333 0.69030667 0.40904067 1.0
S S37 1 0.84515333 0.15484667 0.40904067 1.0
S S38 1 0.33333333 0.66666667 0.41096867 1.0
S S39 1 0.69030667 0.84515333 0.59095933 1.0
S S40 1 0.15484667 0.30969333 0.59095933 1.0
S S41 1 0.15484667 0.84515333 0.59095933 1.0
|
[
[
4.467268266845251,
3.143613513005645,
7.688269353774144
],
[
1.0674716214357403,
0.7511790233867509,
5.890475499428507
],
[
7.8670649122547625,
5.536048002624539,
9.486063208119784
],
[
5.594823099804184,
6.28722702601129,
13.473313288161217
],
[
4.467268266845251,
3.143613513005645,
3.806450838774146
],
[
1.1275548329589333,
3.143613513005645,
9.666862449387072
],
[
2.284543122591594,
1.6076313760970347,
3.7548013792549226
],
[
3.318694223850409,
4.518843829313199,
9.703746862139193
],
[
2.2711055796449235,
1.598175386649914,
7.93549818949505
],
[
5.373966536800023,
1.5981753866499135,
9.703746862139191
],
[
6.649993411098909,
4.679595649914255,
11.621737328293367
],
[
5.615842309840093,
1.7683831966980914,
5.672791845409098
],
[
6.6634309540455785,
4.6890516393613755,
7.44104051805324
],
[
3.5605699968904787,
4.689051639361376,
5.672791845409098
]
] |
[
[
6.679426867772635,
0,
3.806450838774146
],
[
2.2551096659178667,
6.28722702601129,
3.806450838774146
],
[
0,
0,
7.76363703
]
] |
[
48,
47,
47,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.638969
| 0.6432
| 0
| 166
| 166
|
[
"Ag",
"Cd",
"S",
"Sn"
] |
mp-30731
|
mp-30731
|
HoSnPd2
|
# generated using pymatgen
data_HoSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79676067
_cell_length_b 4.79676067
_cell_length_c 4.79676067
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSnPd2
_chemical_formula_sum 'Ho1 Sn1 Pd2'
_cell_volume 78.04213717
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_HoSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78364399
_cell_length_b 6.78364399
_cell_length_c 6.78364399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSnPd2
_chemical_formula_sum 'Ho4 Sn4 Pd8'
_cell_volume 312.16854799
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.7694110640627096,
1.9582693432917937,
4.7967606699999985
],
[
1.3847055320313544,
0.9791346716458971,
2.3983803349999997
],
[
4.154116596094064,
2.937404014937691,
7.195141004999998
]
] |
[
[
4.154116596094064,
0,
2.3983803349999993
],
[
1.384705532031354,
3.9165386865835883,
2.3983803349999993
],
[
0,
0,
4.796760669999999
]
] |
[
67,
50,
46,
46
] |
[
1,
1,
1
] | -0.884516
| 0
| 0
| 225
| 225
|
[
"Ho",
"Sn",
"Pd"
] |
mp-1025313
|
mp-1025313
|
TiGa5Ni
|
# generated using pymatgen
data_TiGa5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14101100
_cell_length_b 4.14101100
_cell_length_c 6.42550100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGa5Ni
_chemical_formula_sum 'Ti1 Ga5 Ni1'
_cell_volume 110.18431189
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.00000000 0.50000000 0.29340400 1
Ga Ga2 1 0.00000000 0.50000000 0.70659600 1
Ga Ga3 1 0.50000000 0.00000000 0.29340400 1
Ga Ga4 1 0.50000000 0.00000000 0.70659600 1
Ga Ga5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_TiGa5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14101100
_cell_length_b 4.14101100
_cell_length_c 6.42550100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGa5Ni
_chemical_formula_sum 'Ti1 Ga5 Ni1'
_cell_volume 110.18431189
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.29340400 1.0
Ga Ga2 1 0.00000000 0.50000000 0.70659600 1.0
Ga Ga3 1 0.50000000 0.00000000 0.29340400 1.0
Ga Ga4 1 0.50000000 0.00000000 0.70659600 1.0
Ga Ga5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.267818966595995e-16,
2.0705055,
1.885267695404
],
[
-1.267818966595995e-16,
2.0705055,
4.540233304596
],
[
2.0705055,
0,
1.885267695404
],
[
2.0705055,
0,
4.540233304596
],
[
2.0705055,
2.0705055,
2.53563793319199e-16
],
[
0,
0,
3.2127505
]
] |
[
[
4.141011,
0,
2.53563793319199e-16
],
[
-2.53563793319199e-16,
4.141011,
2.53563793319199e-16
],
[
0,
0,
6.425501
]
] |
[
22,
31,
31,
31,
31,
31,
28
] |
[
1,
1,
1
] | -0.320453
| 0
| 0.045021
| 123
| 123
|
[
"Ti",
"Ga",
"Ni"
] |
mp-554089
|
mp-554089
|
SiO2
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06647700
_cell_length_b 5.08370200
_cell_length_c 7.04176700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 181.37098484
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.99956500 0.04535500 0.62482300 1
Si Si1 1 0.49956500 0.45464500 0.12482300 1
Si Si2 1 0.49956500 0.95464500 0.37517700 1
Si Si3 1 0.99956500 0.54535500 0.87517700 1
O O4 1 0.44751000 0.65606000 0.30078500 1
O O5 1 0.94751000 0.34394000 0.69921500 1
O O6 1 0.44751000 0.15606000 0.19921500 1
O O7 1 0.30293500 0.51578200 0.94795000 1
O O8 1 0.80293500 0.98421800 0.44795000 1
O O9 1 0.94751000 0.84394000 0.80078500 1
O O10 1 0.30293500 0.01578200 0.55205000 1
O O11 1 0.80293500 0.48421800 0.05205000 1
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06647700
_cell_length_b 5.08370200
_cell_length_c 7.04176700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 181.37098484
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.99956500 0.04535500 0.62482300 1.0
Si Si1 1 0.49956500 0.45464500 0.12482300 1.0
Si Si2 1 0.49956500 0.95464500 0.37517700 1.0
Si Si3 1 0.99956500 0.54535500 0.87517700 1.0
O O4 1 0.44751000 0.65606000 0.30078500 1.0
O O5 1 0.94751000 0.34394000 0.69921500 1.0
O O6 1 0.44751000 0.15606000 0.19921500 1.0
O O7 1 0.30293500 0.51578200 0.94795000 1.0
O O8 1 0.80293500 0.98421800 0.44795000 1.0
O O9 1 0.94751000 0.84394000 0.80078500 1.0
O O10 1 0.30293500 0.01578200 0.55205000 1.0
O O11 1 0.80293500 0.48421800 0.05205000 1.0
|
[
[
5.064273082505,
0.23057130421,
4.399857982241
],
[
2.531034582505,
2.31127969579,
0.8789744822410004
],
[
2.5310345825049994,
4.853130695789999,
2.6419090177590006
],
[
5.064273082505,
2.77242230421,
6.162792517759001
],
[
2.26729912227,
3.3352135341199998,
2.1180578870950004
],
[
4.800537622269999,
1.74848846588,
4.923709112905001
],
[
2.26729912227,
0.79336253412,
1.4028256129050003
],
[
1.5348132099949998,
2.622081984964,
6.67524302765
],
[
4.068051709994999,
5.003471015036,
3.1543595276500005
],
[
4.800537622269999,
4.29033946588,
5.6389413870950005
],
[
1.534813209995,
0.080230984964,
3.8874074723500005
],
[
4.068051709994999,
2.461620015036,
0.3665239723500004
]
] |
[
[
5.066477,
0,
3.102322420501842e-16
],
[
-3.112869691059499e-16,
5.083702,
3.112869691059499e-16
],
[
0,
0,
7.041767
]
] |
[
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.264592
| 5.668
| 0.002587
| 33
| 33
|
[
"Si",
"O"
] |
mp-759764
|
mp-759764
|
W(OF)2
|
# generated using pymatgen
data_W(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88852900
_cell_length_b 6.60865800
_cell_length_c 7.72072200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural W(OF)2
_chemical_formula_sum 'W2 O4 F4'
_cell_volume 198.40679188
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.96187100 0.00000000 0.97773800 1
W W1 1 0.03812900 0.00000000 0.47773800 1
O O2 1 0.49177700 0.00000000 0.96829500 1
O O3 1 0.00288200 0.00000000 0.71614200 1
O O4 1 0.50822300 0.00000000 0.46829500 1
O O5 1 0.99711800 0.00000000 0.21614200 1
F F6 1 0.00410600 0.28440600 0.95747300 1
F F7 1 0.00410600 0.71559400 0.95747300 1
F F8 1 0.99589400 0.28440600 0.45747300 1
F F9 1 0.99589400 0.71559400 0.45747300 1
|
# generated using pymatgen
data_W(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88852900
_cell_length_b 6.60865800
_cell_length_c 7.72072200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural W(OF)2
_chemical_formula_sum 'W2 O4 F4'
_cell_volume 198.40679188
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.96187100 0.00000000 0.02226200 1.0
W W1 1 0.03812900 0.00000000 0.52226200 1.0
O O2 1 0.49177700 0.00000000 0.03170500 1.0
O O3 1 0.00288200 0.00000000 0.28385800 1.0
O O4 1 0.50822300 0.00000000 0.53170500 1.0
O O5 1 0.99711800 0.00000000 0.78385800 1.0
F F6 1 0.00410600 0.28440600 0.04252700 1.0
F F7 1 0.00410600 0.71559400 0.04252700 1.0
F F8 1 0.99589400 0.28440600 0.54252700 1.0
F F9 1 0.99589400 0.71559400 0.54252700 1.0
|
[
[
3.7402632777590004,
0,
7.548843286836001
],
[
0.14826572224100001,
0,
3.6884822868360003
],
[
1.9122891260330002,
0,
7.47593650899
],
[
0.011206740578,
0,
5.529133294524
],
[
1.976239873967,
0,
3.6155755089900006
],
[
3.877322259422,
0,
1.6687722945240002
],
[
0.01596630007399989,
1.879541987148,
7.392382855506001
],
[
0.015966300073999715,
4.729116012852,
7.392382855506001
],
[
3.872562699926,
1.879541987148,
3.5320218555060006
],
[
3.8725626999259997,
4.729116012852,
3.532021855506001
]
] |
[
[
3.888529,
0,
2.3810372966208293e-16
],
[
-4.0466359331797746e-16,
6.608658,
4.0466359331797746e-16
],
[
0,
0,
7.720722
]
] |
[
74,
74,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.484499
| 1.7426
| 0.000224
| 26
| 26
|
[
"F",
"O",
"W"
] |
mp-1225036
|
mp-1225036
|
Gd(AlCu)6
|
# generated using pymatgen
data_Gd(AlCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62856118
_cell_length_b 6.62856118
_cell_length_c 6.62856118
_cell_angle_alpha 134.86328587
_cell_angle_beta 99.11371862
_cell_angle_gamma 97.82732072
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(AlCu)6
_chemical_formula_sum 'Gd1 Al6 Cu6'
_cell_volume 190.60757612
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.34899000 0.34899000 0.00000000 1
Al Al2 1 0.65101000 0.65101000 0.00000000 1
Al Al3 1 0.65325300 0.00000000 0.65325300 1
Al Al4 1 0.34674700 0.00000000 0.34674700 1
Al Al5 1 0.79685400 0.29685400 0.50000000 1
Al Al6 1 0.20314600 0.70314600 0.50000000 1
Cu Cu7 1 0.50000000 0.00000000 0.00000000 1
Cu Cu8 1 0.50000000 0.50000000 0.50000000 1
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1
Cu Cu10 1 0.00000000 0.50000000 0.00000000 1
Cu Cu11 1 0.22927600 0.50000000 0.72927600 1
Cu Cu12 1 0.77072400 0.50000000 0.27072400 1
|
# generated using pymatgen
data_Gd(AlCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08789000
_cell_length_b 8.59980400
_cell_length_c 8.71252200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(AlCu)6
_chemical_formula_sum 'Gd2 Al12 Cu12'
_cell_volume 381.21515283
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.84899000 1.0
Al Al3 1 0.50000000 0.50000000 0.15101000 1.0
Al Al4 1 0.00000000 0.34674700 0.00000000 1.0
Al Al5 1 0.00000000 0.65325300 0.00000000 1.0
Al Al6 1 0.00000000 0.50000000 0.29685400 1.0
Al Al7 1 0.00000000 0.50000000 0.70314600 1.0
Al Al8 1 0.00000000 0.00000000 0.34899000 1.0
Al Al9 1 0.00000000 0.00000000 0.65101000 1.0
Al Al10 1 0.50000000 0.84674700 0.50000000 1.0
Al Al11 1 0.50000000 0.15325300 0.50000000 1.0
Al Al12 1 0.50000000 0.00000000 0.79685400 1.0
Al Al13 1 0.50000000 0.00000000 0.20314600 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu16 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu17 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu18 1 0.50000000 0.77072400 0.00000000 1.0
Cu Cu19 1 0.50000000 0.22927600 0.00000000 1.0
Cu Cu20 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu21 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu22 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu23 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu24 1 0.00000000 0.27072400 0.50000000 1.0
Cu Cu25 1 0.00000000 0.72927600 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.149047011359402,
3.984469183972995,
5.680231014246422
],
[
3.867771262725958,
2.1359731809261535,
3.9509155926937964
],
[
6.2128690150585175,
3.9981973361974634,
4.936959909575656
],
[
0.8039492590268423,
2.1222450287016854,
4.694186697364562
],
[
1.86570415819596,
1.2433433846598025,
2.1395085749142257
],
[
5.151114115889401,
4.877098980239346,
7.491638032025992
],
[
2.349135575877274,
1.2943008205587549e-17,
4.29060953889149
],
[
2.3185471223308123,
6.120442364899149,
4.364208119075596
],
[
3.5084091370426798,
3.0602211824495744,
1.5012927135517473
],
[
5.857544712919954,
3.0602211824495744,
9.1061828423616
],
[
2.880722785896793,
1.4032705436546173,
6.325843319916661
],
[
4.136095488188566,
4.7171718212445315,
3.305303287023556
]
] |
[
[
4.698271151754548,
0,
1.9526578979462597
],
[
2.3185471223308123,
6.120442364899149,
1.0499275291572352
],
[
0,
0,
6.628561179836722
]
] |
[
64,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.355226
| 0
| 0
| 71
| 71
|
[
"Al",
"Cu",
"Gd"
] |
mp-642807
|
mp-642807
|
TbH2Br
|
# generated using pymatgen
data_TbH2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.68140772
_cell_length_b 10.68140772
_cell_length_c 10.68140735
_cell_angle_alpha 20.41196499
_cell_angle_beta 20.41196499
_cell_angle_gamma 20.41196536
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbH2Br
_chemical_formula_sum 'Tb2 H4 Br2'
_cell_volume 129.73484298
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88507600 0.88507600 0.88507600 1
Tb Tb1 1 0.11492400 0.11492400 0.11492400 1
H H2 1 0.81359700 0.81359700 0.81359700 1
H H3 1 0.18640300 0.18640300 0.18640300 1
H H4 1 0.54641200 0.54641200 0.54641200 1
H H5 1 0.45358800 0.45358800 0.45358800 1
Br Br6 1 0.71972600 0.71972600 0.71972600 1
Br Br7 1 0.28027400 0.28027400 0.28027400 1
|
# generated using pymatgen
data_TbH2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78522393
_cell_length_b 3.78522393
_cell_length_c 31.36635864
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbH2Br
_chemical_formula_sum 'Tb6 H12 Br6'
_cell_volume 389.20453362
_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 0.21840933 1.0
Tb Tb1 1 0.00000000 0.00000000 0.11492400 1.0
Tb Tb2 1 0.33333333 0.66666667 0.55174267 1.0
Tb Tb3 1 0.66666667 0.33333333 0.44825733 1.0
Tb Tb4 1 0.00000000 0.00000000 0.88507600 1.0
Tb Tb5 1 0.33333333 0.66666667 0.78159067 1.0
H H6 1 0.66666667 0.33333333 0.14693033 1.0
H H7 1 0.00000000 0.00000000 0.18640300 1.0
H H8 1 0.33333333 0.66666667 0.21307867 1.0
H H9 1 0.33333333 0.66666667 0.12025467 1.0
H H10 1 0.33333333 0.66666667 0.48026367 1.0
H H11 1 0.66666667 0.33333333 0.51973633 1.0
H H12 1 0.00000000 0.00000000 0.54641200 1.0
H H13 1 0.00000000 0.00000000 0.45358800 1.0
H H14 1 0.00000000 0.00000000 0.81359700 1.0
H H15 1 0.33333333 0.66666667 0.85306967 1.0
H H16 1 0.66666667 0.33333333 0.87974533 1.0
H H17 1 0.66666667 0.33333333 0.78692133 1.0
Br Br18 1 0.66666667 0.33333333 0.05305933 1.0
Br Br19 1 0.00000000 0.00000000 0.28027400 1.0
Br Br20 1 0.33333333 0.66666667 0.38639267 1.0
Br Br21 1 0.66666667 0.33333333 0.61360733 1.0
Br Br22 1 0.00000000 0.00000000 0.71972600 1.0
Br Br23 1 0.33333333 0.66666667 0.94694067 1.0
|
[
[
4.892365073090659,
2.88565149108846,
4.869880515343233
],
[
0.6352563663006011,
0.37469167841162804,
7.152914851583034
],
[
4.497256220224411,
2.6526054216757635,
7.064488389193309
],
[
1.030365219166849,
0.607737747824325,
4.958306977732957
],
[
3.0203586859406575,
1.7814906319328825,
4.586417750320115
],
[
2.5072627534506027,
1.4788525375672057,
7.4363776166061495
],
[
3.978372868087314,
2.34655374801162,
9.946594122711975
],
[
1.549248571303946,
0.9137894214884678,
2.076201244214291
]
] |
[
[
3.725330760409246,
0,
0.670694008463132
],
[
1.8022906789820141,
3.260343169500088,
0.670694008463132
],
[
0,
0,
10.68140735
]
] |
[
65,
65,
1,
1,
1,
1,
35,
35
] |
[
1,
1,
1
] | -1.301062
| 1.8613
| 0
| 166
| 166
|
[
"Br",
"H",
"Tb"
] |
mp-1189634
|
mp-1189634
|
Ga3Ir
|
# generated using pymatgen
data_Ga3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55434000
_cell_length_b 6.55434000
_cell_length_c 6.78734600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3Ir
_chemical_formula_sum 'Ga12 Ir4'
_cell_volume 291.58012738
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.50000000 0.50000000 1
Ga Ga1 1 0.50000000 0.00000000 0.00000000 1
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1
Ga Ga3 1 0.00000000 0.50000000 0.00000000 1
Ga Ga4 1 0.35142300 0.64857700 0.24026800 1
Ga Ga5 1 0.64857700 0.35142300 0.24026800 1
Ga Ga6 1 0.14857700 0.14857700 0.74026800 1
Ga Ga7 1 0.85142300 0.85142300 0.74026800 1
Ga Ga8 1 0.64857700 0.35142300 0.75973200 1
Ga Ga9 1 0.35142300 0.64857700 0.75973200 1
Ga Ga10 1 0.85142300 0.85142300 0.25973200 1
Ga Ga11 1 0.14857700 0.14857700 0.25973200 1
Ir Ir12 1 0.16313200 0.83686800 0.50000000 1
Ir Ir13 1 0.83686800 0.16313200 0.50000000 1
Ir Ir14 1 0.33686800 0.33686800 0.00000000 1
Ir Ir15 1 0.66313200 0.66313200 0.00000000 1
|
# generated using pymatgen
data_Ga3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55434000
_cell_length_b 6.55434000
_cell_length_c 6.78734600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3Ir
_chemical_formula_sum 'Ga12 Ir4'
_cell_volume 291.58012738
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga1 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.35142300 0.64857700 0.24026800 1.0
Ga Ga5 1 0.64857700 0.35142300 0.24026800 1.0
Ga Ga6 1 0.14857700 0.14857700 0.74026800 1.0
Ga Ga7 1 0.85142300 0.85142300 0.74026800 1.0
Ga Ga8 1 0.64857700 0.35142300 0.75973200 1.0
Ga Ga9 1 0.35142300 0.64857700 0.75973200 1.0
Ga Ga10 1 0.85142300 0.85142300 0.25973200 1.0
Ga Ga11 1 0.14857700 0.14857700 0.25973200 1.0
Ir Ir12 1 0.16313200 0.83686800 0.50000000 1.0
Ir Ir13 1 0.83686800 0.16313200 0.50000000 1.0
Ir Ir14 1 0.33686800 0.33686800 0.00000000 1.0
Ir Ir15 1 0.66313200 0.66313200 0.00000000 1.0
|
[
[
-2.0066878753808656e-16,
3.27717,
3.393673
],
[
3.27717,
0,
2.0066878753808656e-16
],
[
3.27717,
0,
3.393673
],
[
-2.0066878753808656e-16,
3.27717,
2.0066878753808656e-16
],
[
2.3033458258199992,
4.25099417418,
1.6307820487280005
],
[
4.25099417418,
2.3033458258199997,
1.6307820487280005
],
[
0.9738241741799998,
0.9738241741799999,
5.024455048728001
],
[
5.58051582582,
5.58051582582,
5.024455048728001
],
[
4.25099417418,
2.3033458258199997,
5.156563951272
],
[
2.3033458258199992,
4.25099417418,
5.156563951272
],
[
5.58051582582,
5.58051582582,
1.7628909512720008
],
[
0.9738241741799998,
0.9738241741799999,
1.7628909512720004
],
[
1.0692225928799994,
5.48511740712,
3.3936730000000006
],
[
5.48511740712,
1.0692225928799999,
3.3936730000000006
],
[
2.20794740712,
2.20794740712,
2.7039557248152056e-16
],
[
4.34639259288,
4.34639259288,
5.322795776708257e-16
]
] |
[
[
6.55434,
0,
4.013375750761731e-16
],
[
-4.013375750761731e-16,
6.55434,
4.013375750761731e-16
],
[
0,
0,
6.787346
]
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.35453
| 0
| 0.019378
| 136
| 136
|
[
"Ga",
"Ir"
] |
mp-752745
|
mp-752745
|
Li4MnCr(WO6)2
|
# generated using pymatgen
data_Li4MnCr(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08776200
_cell_length_b 5.35385394
_cell_length_c 7.38786394
_cell_angle_alpha 86.16051557
_cell_angle_beta 89.91811855
_cell_angle_gamma 89.89527230
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4MnCr(WO6)2
_chemical_formula_sum 'Li4 Mn1 Cr1 W2 O12'
_cell_volume 200.78684408
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99800400 0.58134000 0.29095300 1
Li Li1 1 0.50018600 0.08113300 0.78815900 1
Li Li2 1 0.99979000 0.53458400 0.76713500 1
Li Li3 1 0.49987900 0.03843100 0.27042200 1
Mn Mn4 1 0.50074700 0.50236200 0.50082100 1
Cr Cr5 1 0.99621700 0.00428800 0.00311000 1
W W6 1 0.00079400 0.00471500 0.50324400 1
W W7 1 0.49714500 0.50815400 0.00135400 1
O O8 1 0.69845200 0.79693300 0.43456100 1
O O9 1 0.88227800 0.98900200 0.74810500 1
O O10 1 0.69003700 0.18127900 0.05175200 1
O O11 1 0.80487200 0.30147100 0.43460100 1
O O12 1 0.19847700 0.30085900 0.93789500 1
O O13 1 0.61662900 0.48424500 0.74756900 1
O O14 1 0.38216100 0.48993300 0.24894600 1
O O15 1 0.81197900 0.68125600 0.05286700 1
O O16 1 0.18952100 0.68384300 0.55180000 1
O O17 1 0.30448600 0.80477700 0.93596800 1
O O18 1 0.11497800 0.98833700 0.24801100 1
O O19 1 0.31336600 0.18546000 0.55393100 1
|
# generated using pymatgen
data_Li4MnCr(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08776200
_cell_length_b 5.35385394
_cell_length_c 7.38786394
_cell_angle_alpha 86.16051557
_cell_angle_beta 89.91811855
_cell_angle_gamma 89.89527230
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4MnCr(WO6)2
_chemical_formula_sum 'Li4 Mn1 Cr1 W2 O12'
_cell_volume 200.78684393
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99800400 0.58134000 0.29095300 1.0
Li Li1 1 0.50018600 0.08113300 0.78815900 1.0
Li Li2 1 0.99979000 0.53458400 0.76713500 1.0
Li Li3 1 0.49987900 0.03843100 0.27042200 1.0
Mn Mn4 1 0.50074700 0.50236200 0.50082100 1.0
Cr Cr5 1 0.99621700 0.00428800 0.00311000 1.0
W W6 1 0.00079400 0.00471500 0.50324400 1.0
W W7 1 0.49714500 0.50815400 0.00135400 1.0
O O8 1 0.69845200 0.79693300 0.43456100 1.0
O O9 1 0.88227800 0.98900200 0.74810500 1.0
O O10 1 0.69003700 0.18127900 0.05175200 1.0
O O11 1 0.80487200 0.30147100 0.43460100 1.0
O O12 1 0.19847700 0.30085900 0.93789500 1.0
O O13 1 0.61662900 0.48424500 0.74756900 1.0
O O14 1 0.38216100 0.48993300 0.24894600 1.0
O O15 1 0.81197900 0.68125600 0.05286700 1.0
O O16 1 0.18952100 0.68384300 0.55180000 1.0
O O17 1 0.30448600 0.80477700 0.93596800 1.0
O O18 1 0.11497800 0.98833700 0.24801100 1.0
O O19 1 0.31336600 0.18546000 0.55393100 1.0
|
[
[
5.08299279958482,
3.1054191529820527,
2.365189201117132
],
[
2.545577126032476,
0.433398651630531,
5.855534620212133
],
[
5.0916459333389845,
2.8556565735675465,
5.8664078892046065
],
[
2.5436191802688572,
0.2052918489494156,
2.0152531184142024
],
[
2.5523376980002364,
2.683532143892335,
3.8837361339221266
],
[
5.068549586080196,
0.022905764832949812,
0.0317569307543008
],
[
0.004083404275449839,
0.025186726023171256,
3.7195943111627763
],
[
2.5340653111096834,
2.7144720202711703,
0.19579214973497766
],
[
3.560944412451782,
4.257080197205502,
3.5012580908450266
],
[
4.4979875800865905,
5.283080044616844,
5.887872227652251
],
[
3.512421564485087,
0.9683615072649973,
0.4523428435928455
],
[
4.097788738554794,
1.6104066767617098,
3.324703206671912
],
[
1.012592775566405,
1.6071374771167086,
7.038342345987101
],
[
3.1417491208752386,
2.586754219107225,
5.701024371811584
],
[
1.948885707081513,
2.617138545219589,
2.017599851714072
],
[
4.1374694284223885,
3.639153387834901,
0.6407097500903405
],
[
0.9705784943653214,
3.652972700713362,
4.323160470167078
],
[
1.5566139578856844,
4.298981507688164,
7.205532379565452
],
[
0.5941456169560811,
5.279527728009122,
2.1874284154984562
],
[
1.596049894386174,
0.9906956963430206,
4.161133120670836
]
] |
[
[
5.087756804557981,
0,
0.007270922772179237
],
[
0.009273673940785102,
5.341829485296131,
0.3585021057762856
],
[
0,
0,
7.38786394
]
] |
[
3,
3,
3,
3,
25,
24,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.173858
| 0.6416
| 0.070882
| 1
| 1
|
[
"Cr",
"Li",
"Mn",
"O",
"W"
] |
mp-1226656
|
mp-1226656
|
CeCu2SiGe
|
# generated using pymatgen
data_CeCu2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78352332
_cell_length_b 5.78352332
_cell_length_c 5.78352332
_cell_angle_alpha 138.17854723
_cell_angle_beta 138.17854723
_cell_angle_gamma 60.62965504
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCu2SiGe
_chemical_formula_sum 'Ce1 Cu2 Si1 Ge1'
_cell_volume 85.09538973
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00185800 0.00185800 0.00000000 1
Cu Cu1 1 0.74568600 0.24568600 0.50000000 1
Cu Cu2 1 0.24568600 0.74568600 0.50000000 1
Si Si3 1 0.62486200 0.62486200 0.00000000 1
Ge Ge4 1 0.38190800 0.38190800 0.00000000 1
|
# generated using pymatgen
data_CeCu2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12842800
_cell_length_b 4.12842800
_cell_length_c 9.98542600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCu2SiGe
_chemical_formula_sum 'Ce2 Cu4 Si2 Ge2'
_cell_volume 170.19077956
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00185800 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50185800 1.0
Cu Cu2 1 0.50000000 0.00000000 0.24568600 1.0
Cu Cu3 1 0.00000000 0.50000000 0.24568600 1.0
Cu Cu4 1 0.00000000 0.50000000 0.74568600 1.0
Cu Cu5 1 0.50000000 0.00000000 0.74568600 1.0
Si Si6 1 0.50000000 0.50000000 0.12486200 1.0
Si Si7 1 0.00000000 0.00000000 0.62486200 1.0
Ge Ge8 1 0.00000000 0.00000000 0.38190800 1.0
Ge Ge9 1 0.50000000 0.50000000 0.88190800 1.0
|
[
[
0.00611938474426377,
0.00708865187358358,
0.01601608696380642
],
[
2.7374350679205617,
0.9373425856906648,
1.381085531959903
],
[
0.5276815589310325,
2.844945350379464,
1.3810855320458533
],
[
2.0580037621475498,
2.3839769574979455,
-0.39717018093756395
],
[
1.257826689403815,
1.4570575133135402,
3.292073057143908
]
] |
[
[
3.856520124776335,
0,
-1.4734891532919738
],
[
-0.5629868932027237,
3.8152055293775993,
-1.473489153120073
],
[
0,
0,
5.78352332
]
] |
[
58,
29,
29,
14,
32
] |
[
1,
1,
1
] | -0.535978
| 0
| 0
| 107
| 107
|
[
"Ce",
"Cu",
"Ge",
"Si"
] |
mp-755853
|
mp-755853
|
Hg(BiO3)2
|
# generated using pymatgen
data_Hg(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08321900
_cell_length_b 5.08321900
_cell_length_c 10.50146900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg(BiO3)2
_chemical_formula_sum 'Hg2 Bi4 O12'
_cell_volume 271.34866938
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.50000000 0.50000000 0.50000000 1
Bi Bi2 1 0.00000000 0.00000000 0.33227100 1
Bi Bi3 1 0.00000000 0.00000000 0.66772900 1
Bi Bi4 1 0.50000000 0.50000000 0.16772900 1
Bi Bi5 1 0.50000000 0.50000000 0.83227100 1
O O6 1 0.19923500 0.80076500 0.82436800 1
O O7 1 0.19923500 0.80076500 0.17563200 1
O O8 1 0.18464600 0.81535400 0.50000000 1
O O9 1 0.31535400 0.31535400 0.00000000 1
O O10 1 0.30076500 0.30076500 0.32436800 1
O O11 1 0.30076500 0.30076500 0.67563200 1
O O12 1 0.69923500 0.69923500 0.32436800 1
O O13 1 0.69923500 0.69923500 0.67563200 1
O O14 1 0.68464600 0.68464600 0.00000000 1
O O15 1 0.81535400 0.18464600 0.50000000 1
O O16 1 0.80076500 0.19923500 0.17563200 1
O O17 1 0.80076500 0.19923500 0.82436800 1
|
# generated using pymatgen
data_Hg(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08321900
_cell_length_b 5.08321900
_cell_length_c 10.50146900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg(BiO3)2
_chemical_formula_sum 'Hg2 Bi4 O12'
_cell_volume 271.34866938
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg1 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi2 1 0.00000000 0.00000000 0.33227100 1.0
Bi Bi3 1 0.00000000 0.00000000 0.66772900 1.0
Bi Bi4 1 0.50000000 0.50000000 0.16772900 1.0
Bi Bi5 1 0.50000000 0.50000000 0.83227100 1.0
O O6 1 0.19923500 0.80076500 0.82436800 1.0
O O7 1 0.19923500 0.80076500 0.17563200 1.0
O O8 1 0.18464600 0.81535400 0.50000000 1.0
O O9 1 0.31535400 0.31535400 0.00000000 1.0
O O10 1 0.30076500 0.30076500 0.32436800 1.0
O O11 1 0.30076500 0.30076500 0.67563200 1.0
O O12 1 0.69923500 0.69923500 0.32436800 1.0
O O13 1 0.69923500 0.69923500 0.67563200 1.0
O O14 1 0.68464600 0.68464600 0.00000000 1.0
O O15 1 0.81535400 0.18464600 0.50000000 1.0
O O16 1 0.80076500 0.19923500 0.17563200 1.0
O O17 1 0.80076500 0.19923500 0.82436800 1.0
|
[
[
0,
0,
0
],
[
2.5416095,
2.5416095,
5.2507345
],
[
0,
0,
3.4893336060989997
],
[
0,
0,
7.0121353939010005
],
[
2.5416095,
2.5416095,
1.7614008939010002
],
[
2.5416095,
2.5416095,
8.740068106099
],
[
1.0127551374649997,
4.070463862534999,
8.657074996592
],
[
1.0127551374649997,
4.070463862534999,
1.8443940034080004
],
[
0.9385960554739997,
4.144622944526,
5.2507345
],
[
1.603013444526,
1.603013444526,
1.9631252838289393e-16
],
[
1.528854362535,
1.528854362535,
3.406340496592
],
[
1.528854362535,
1.528854362535,
7.0951285034080005
],
[
3.554364637465,
3.554364637465,
3.4063404965920006
],
[
3.554364637465,
3.554364637465,
7.0951285034080005
],
[
3.480205555474,
3.480205555474,
4.26202259388607e-16
],
[
4.144622944526,
0.9385960554739999,
5.2507345
],
[
4.070463862534999,
1.012755137465,
1.8443940034080004
],
[
4.070463862534999,
1.012755137465,
8.657074996592
]
] |
[
[
5.083219,
0,
3.1125739388575047e-16
],
[
-3.1125739388575047e-16,
5.083219,
3.1125739388575047e-16
],
[
0,
0,
10.501469
]
] |
[
80,
80,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.100605
| 0
| 0.014361
| 136
| 136
|
[
"Bi",
"Hg",
"O"
] |
mp-20358
|
mp-20358
|
UInAu2
|
# generated using pymatgen
data_UInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00061107
_cell_length_b 5.00061107
_cell_length_c 5.00061107
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UInAu2
_chemical_formula_sum 'U1 In1 Au2'
_cell_volume 88.42075866
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_UInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07193200
_cell_length_b 7.07193200
_cell_length_c 7.07193200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UInAu2
_chemical_formula_sum 'U4 In4 Au8'
_cell_volume 353.68303396
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.50000000 0.00000000 1.0
U U1 1 0.00000000 0.00000000 0.50000000 1.0
U U2 1 0.50000000 0.50000000 0.50000000 1.0
U U3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.8871041473771215,
2.041490920602168,
5.00061107
],
[
0,
0,
0
],
[
4.3306562210656825,
3.0622363809032516,
7.5009166050000005
],
[
1.4435520736885605,
1.0207454603010835,
2.5003055349999985
]
] |
[
[
4.330656221065683,
0,
2.5003055350000003
],
[
1.4435520736885596,
4.082981841204336,
2.500305535000001
],
[
0,
0,
5.000611069999999
]
] |
[
92,
49,
79,
79
] |
[
1,
1,
1
] | -0.220623
| 0
| 0.007805
| 225
| 225
|
[
"U",
"In",
"Au"
] |
mp-7038
|
mp-7038
|
TlPd2Se3
|
# generated using pymatgen
data_TlPd2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52436368
_cell_length_b 7.52436368
_cell_length_c 6.03371000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999717
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPd2Se3
_chemical_formula_sum 'Tl2 Pd4 Se6'
_cell_volume 295.83846025
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64387200 1
Tl Tl1 1 0.33333300 0.66666700 0.35612800 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.00000000 0.50000000 0.00000000 1
Pd Pd4 1 0.50000000 0.00000000 0.00000000 1
Pd Pd5 1 0.50000000 0.50000000 0.00000000 1
Se Se6 1 0.83020900 0.16979100 0.20940900 1
Se Se7 1 0.83020900 0.66041800 0.20940900 1
Se Se8 1 0.33958200 0.16979100 0.20940900 1
Se Se9 1 0.66041800 0.83020900 0.79059100 1
Se Se10 1 0.16979100 0.83020900 0.79059100 1
Se Se11 1 0.16979100 0.33958200 0.79059100 1
|
# generated using pymatgen
data_TlPd2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52436368
_cell_length_b 7.52436368
_cell_length_c 6.03371000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPd2Se3
_chemical_formula_sum 'Tl2 Pd4 Se6'
_cell_volume 295.83845195
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64387200 1.0
Tl Tl1 1 0.33333333 0.66666667 0.35612800 1.0
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd3 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd4 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd5 1 0.50000000 0.50000000 0.00000000 1.0
Se Se6 1 0.83020900 0.16979100 0.20940900 1.0
Se Se7 1 0.83020900 0.66041800 0.20940900 1.0
Se Se8 1 0.33958200 0.16979100 0.20940900 1.0
Se Se9 1 0.66041800 0.83020900 0.79059100 1.0
Se Se10 1 0.16979100 0.83020900 0.79059100 1.0
Se Se11 1 0.16979100 0.33958200 0.79059100 1.0
|
[
[
2.148773074880001,
2.1720967600059073,
3.7621817327140232
],
[
3.8849369251200017,
4.344193520011815,
-2.1457195587173877e-7
],
[
0,
0,
0
],
[
6.033710000000003,
6.516290280017721,
-3.2185793272378824e-7
],
[
1.2474032499598885e-15,
3.2581451400088604,
1.8810907590710337
],
[
6.033710000000001,
3.2581451400088604,
5.643272599071034
],
[
4.77019682261,
1.1064074429344897,
1.9163537957377401
],
[
4.77019682261,
1.1064074429344897,
5.608009774965099
],
[
4.770196822610002,
4.303475394148743,
3.7621816274392286
],
[
1.2635131773900006,
2.212814885868978,
-1.0929716074800315e-7
],
[
1.2635131773900017,
5.409882837083232,
1.8458277224043267
],
[
1.2635131773900017,
5.409882837083232,
-1.8458282568230326
]
] |
[
[
6.03371,
0,
3.6945818192416884e-16
],
[
2.494806499919777e-15,
6.516290280017721,
-3.762182161857933
],
[
0,
0,
7.52436368
]
] |
[
81,
81,
46,
46,
46,
46,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.627357
| 0.1909
| 0
| 164
| 164
|
[
"Tl",
"Pd",
"Se"
] |
mp-1186481
|
mp-1186481
|
Pm2NiPd
|
# generated using pymatgen
data_Pm2NiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01995893
_cell_length_b 5.01995893
_cell_length_c 5.01995893
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2NiPd
_chemical_formula_sum 'Pm2 Ni1 Pd1'
_cell_volume 89.45106056
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pm2NiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09929400
_cell_length_b 7.09929400
_cell_length_c 7.09929400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2NiPd
_chemical_formula_sum 'Pm8 Ni4 Pd4'
_cell_volume 357.80424244
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.347411959334548,
3.074084477056954,
7.529938395
],
[
1.4491373197781845,
1.024694825685651,
2.5099794650000007
],
[
2.8982746395563654,
2.049389651371303,
5.01995893
],
[
0,
0,
0
]
] |
[
[
4.347411959334548,
0,
2.5099794650000002
],
[
1.4491373197781827,
4.098779302742606,
2.5099794650000002
],
[
0,
0,
5.01995893
]
] |
[
61,
61,
28,
46
] |
[
1,
1,
1
] | -0.502115
| 0
| 0
| 225
| 225
|
[
"Ni",
"Pd",
"Pm"
] |
mp-1226476
|
mp-1226476
|
CeUO4
|
# generated using pymatgen
data_CeUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83546300
_cell_length_b 3.83546300
_cell_length_c 5.47475500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeUO4
_chemical_formula_sum 'Ce1 U1 O4'
_cell_volume 80.53789678
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
U U1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.00000000 0.73805900 1
O O3 1 0.00000000 0.50000000 0.26194100 1
O O4 1 0.50000000 0.00000000 0.26194100 1
O O5 1 0.00000000 0.50000000 0.73805900 1
|
# generated using pymatgen
data_CeUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83546300
_cell_length_b 3.83546300
_cell_length_c 5.47475500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeUO4
_chemical_formula_sum 'Ce1 U1 O4'
_cell_volume 80.53789678
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
U U1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.00000000 0.73805900 1.0
O O3 1 0.00000000 0.50000000 0.26194100 1.0
O O4 1 0.50000000 0.00000000 0.26194100 1.0
O O5 1 0.00000000 0.50000000 0.73805900 1.0
|
[
[
0,
0,
0
],
[
1.9177314999999997,
1.9177315,
2.7373775000000005
],
[
1.9177315,
0,
4.040692200545
],
[
-1.1742718715495262e-16,
1.9177315,
1.434062799455
],
[
1.9177315,
0,
1.434062799455
],
[
-1.1742718715495262e-16,
1.9177315,
4.040692200545
]
] |
[
[
3.835463,
0,
2.3485437430990523e-16
],
[
-2.3485437430990523e-16,
3.835463,
2.3485437430990523e-16
],
[
0,
0,
5.474755
]
] |
[
58,
92,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.894095
| 0
| 0.019033
| 123
| 123
|
[
"Ce",
"O",
"U"
] |
mp-1207160
|
mp-1207160
|
Rb2SbCl6
|
# generated using pymatgen
data_Rb2SbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41354225
_cell_length_b 7.41354225
_cell_length_c 7.41354225
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SbCl6
_chemical_formula_sum 'Rb2 Sb1 Cl6'
_cell_volume 288.11263449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.75787100 0.24212900 0.24212900 1
Cl Cl4 1 0.24212900 0.75787100 0.75787100 1
Cl Cl5 1 0.24212900 0.75787100 0.24212900 1
Cl Cl6 1 0.75787100 0.24212900 0.75787100 1
Cl Cl7 1 0.24212900 0.24212900 0.75787100 1
Cl Cl8 1 0.75787100 0.75787100 0.24212900 1
|
# generated using pymatgen
data_Rb2SbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48433200
_cell_length_b 10.48433200
_cell_length_c 10.48433200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SbCl6
_chemical_formula_sum 'Rb8 Sb4 Cl24'
_cell_volume 1152.45053638
_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 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb9 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb10 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.00000000 0.24212900 0.00000000 1.0
Cl Cl13 1 0.00000000 0.75787100 0.00000000 1.0
Cl Cl14 1 0.00000000 0.50000000 0.74212900 1.0
Cl Cl15 1 0.00000000 0.50000000 0.25787100 1.0
Cl Cl16 1 0.74212900 0.50000000 0.00000000 1.0
Cl Cl17 1 0.75787100 0.00000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74212900 0.50000000 1.0
Cl Cl19 1 0.00000000 0.25787100 0.50000000 1.0
Cl Cl20 1 0.00000000 0.00000000 0.24212900 1.0
Cl Cl21 1 0.00000000 0.00000000 0.75787100 1.0
Cl Cl22 1 0.74212900 0.00000000 0.50000000 1.0
Cl Cl23 1 0.75787100 0.50000000 0.50000000 1.0
Cl Cl24 1 0.50000000 0.24212900 0.50000000 1.0
Cl Cl25 1 0.50000000 0.75787100 0.50000000 1.0
Cl Cl26 1 0.50000000 0.50000000 0.24212900 1.0
Cl Cl27 1 0.50000000 0.50000000 0.75787100 1.0
Cl Cl28 1 0.24212900 0.50000000 0.50000000 1.0
Cl Cl29 1 0.25787100 0.00000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74212900 0.00000000 1.0
Cl Cl31 1 0.50000000 0.25787100 0.00000000 1.0
Cl Cl32 1 0.50000000 0.00000000 0.74212900 1.0
Cl Cl33 1 0.50000000 0.00000000 0.25787100 1.0
Cl Cl34 1 0.24212900 0.00000000 0.00000000 1.0
Cl Cl35 1 0.25787100 0.50000000 0.00000000 1.0
|
[
[
6.420315920529246,
4.53984892476618,
11.120313374999999
],
[
2.1401053068430826,
1.5132829749220607,
3.706771125000001
],
[
0,
0,
0
],
[
3.1764684225242994,
4.587493125948626,
5.50180469645025
],
[
5.383952804848031,
1.4656387737396135,
9.32527980354975
],
[
3.1764684225242994,
4.587493125948626,
9.32527980354975
],
[
5.383952804848029,
1.4656387737396135,
5.501804696450249
],
[
2.072726231362435,
1.4656387737396142,
7.413542249999999
],
[
6.4876949960098935,
4.587493125948626,
7.413542250000001
]
] |
[
[
6.420315920529247,
0,
3.7067711249999995
],
[
2.1401053068430818,
6.05313189968824,
3.7067711250000004
],
[
0,
0,
7.413542249999999
]
] |
[
37,
37,
51,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.747992
| 0
| 0
| 225
| 225
|
[
"Cl",
"Rb",
"Sb"
] |
mp-754504
|
mp-754504
|
LiMn3CrO8
|
# generated using pymatgen
data_LiMn3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85528160
_cell_length_b 5.85528160
_cell_length_c 6.12208218
_cell_angle_alpha 61.28948870
_cell_angle_beta 61.28948870
_cell_angle_gamma 59.83919285
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn3CrO8
_chemical_formula_sum 'Li1 Mn3 Cr1 O8'
_cell_volume 151.05144902
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1
Mn Mn3 1 0.00000000 0.50000000 0.00000000 1
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.72506000 0.23230100 0.80515000 1
O O6 1 0.23230100 0.72506000 0.80515000 1
O O7 1 0.26447100 0.26447100 0.19879400 1
O O8 1 0.76548800 0.76548800 0.18945100 1
O O9 1 0.23451200 0.23451200 0.81054900 1
O O10 1 0.73552900 0.73552900 0.80120700 1
O O11 1 0.76769900 0.27494000 0.19485000 1
O O12 1 0.27494000 0.76769900 0.19485000 1
|
# generated using pymatgen
data_LiMn3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14985199
_cell_length_b 5.84104400
_cell_length_c 6.12208218
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.65918407
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn3CrO8
_chemical_formula_sum 'Li2 Mn6 Cr2 O16'
_cell_volume 302.10289777
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn4 1 0.75000000 0.25000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn7 1 0.25000000 0.75000000 0.00000000 1.0
Cr Cr8 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr9 1 0.50000000 0.50000000 0.00000000 1.0
O O10 1 0.02131950 0.25362050 0.80515000 1.0
O O11 1 0.02131950 0.74637950 0.80515000 1.0
O O12 1 0.73552900 0.00000000 0.19879400 1.0
O O13 1 0.73451200 0.50000000 0.18945100 1.0
O O14 1 0.26548800 0.50000000 0.81054900 1.0
O O15 1 0.26447100 0.00000000 0.80120600 1.0
O O16 1 0.97868050 0.25362050 0.19485000 1.0
O O17 1 0.97868050 0.74637950 0.19485000 1.0
O O18 1 0.52131950 0.75362050 0.80515000 1.0
O O19 1 0.52131950 0.24637950 0.80515000 1.0
O O20 1 0.23552900 0.50000000 0.19879400 1.0
O O21 1 0.23451200 0.00000000 0.18945100 1.0
O O22 1 0.76548800 0.00000000 0.81054900 1.0
O O23 1 0.76447100 0.50000000 0.80120600 1.0
O O24 1 0.47868050 0.75362050 0.19485000 1.0
O O25 1 0.47868050 0.24637950 0.19485000 1.0
|
[
[
0.9024352434134281,
2.4096239595753257,
4.451237044590569
],
[
2.5652018649879103,
5.350440001217928e-16,
1.3961332794601056
],
[
0.9024352434134281,
2.4096239595753257,
1.396568529901241
],
[
3.4676371084013384,
2.4096239595753257,
2.792701809361346
],
[
0,
0,
0
],
[
1.6204348039231364,
1.1445183690711693,
6.230918350303382
],
[
4.148487415502292,
1.1445183690711693,
7.606832827610346
],
[
1.8482442630958624,
1.3121077154596332,
2.713443742972551
],
[
4.431855547065376,
1.3473315985007064,
4.07575226042769
],
[
2.5034186697373015,
3.4719163206499473,
7.618988387673659
],
[
5.087028148836327,
3.5071353844430995,
8.981300221328768
],
[
2.786786801300385,
3.674729550079482,
4.087907820491004
],
[
5.31483941287954,
3.674729550079482,
5.463822297797968
]
] |
[
[
5.1304037299758205,
0,
2.7922665589202103
],
[
1.8048704868268561,
4.819247919150651,
2.7931370598024814
],
[
0,
0,
6.109337029378658
]
] |
[
3,
25,
25,
25,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.976358
| 0.7334
| 0.056227
| 12
| 12
|
[
"Cr",
"Li",
"Mn",
"O"
] |
mp-3324
|
mp-3324
|
Nb2SnO6
|
# generated using pymatgen
data_Nb2SnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05274808
_cell_length_b 9.05274808
_cell_length_c 5.70721612
_cell_angle_alpha 88.00236531
_cell_angle_beta 88.00236531
_cell_angle_gamma 31.80659686
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2SnO6
_chemical_formula_sum 'Nb4 Sn2 O12'
_cell_volume 246.35112423
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.92859000 0.41197900 0.82609600 1
Nb Nb1 1 0.58802100 0.07141000 0.67390400 1
Nb Nb2 1 0.07141000 0.58802100 0.17390400 1
Nb Nb3 1 0.41197900 0.92859000 0.32609600 1
Sn Sn4 1 0.22524600 0.77475400 0.75000000 1
Sn Sn5 1 0.77475400 0.22524600 0.25000000 1
O O6 1 0.83702400 0.72395000 0.85281900 1
O O7 1 0.27605000 0.16297600 0.64718100 1
O O8 1 0.16297600 0.27605000 0.14718100 1
O O9 1 0.72395000 0.83702400 0.35281900 1
O O10 1 0.67704600 0.60879700 0.58096200 1
O O11 1 0.39120300 0.32295400 0.91903800 1
O O12 1 0.15464900 0.99117200 0.40729600 1
O O13 1 0.00882800 0.84535100 0.09270400 1
O O14 1 0.84535100 0.00882800 0.59270400 1
O O15 1 0.99117200 0.15464900 0.90729600 1
O O16 1 0.60879700 0.67704600 0.08096200 1
O O17 1 0.32295400 0.39120300 0.41903800 1
|
# generated using pymatgen
data_Nb2SnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.41251801
_cell_length_b 4.96117000
_cell_length_c 5.70721612
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.07717013
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2SnO6
_chemical_formula_sum 'Nb8 Sn4 O24'
_cell_volume 492.70224857
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.82971550 0.24169450 0.82609600 1.0
Nb Nb1 1 0.67028450 0.74169450 0.67390400 1.0
Nb Nb2 1 0.67028450 0.25830550 0.17390400 1.0
Nb Nb3 1 0.82971550 0.75830550 0.32609600 1.0
Nb Nb4 1 0.32971550 0.74169450 0.82609600 1.0
Nb Nb5 1 0.17028450 0.24169450 0.67390400 1.0
Nb Nb6 1 0.17028450 0.75830550 0.17390400 1.0
Nb Nb7 1 0.32971550 0.25830550 0.32609600 1.0
Sn Sn8 1 0.00000000 0.77475400 0.75000000 1.0
Sn Sn9 1 0.00000000 0.22524600 0.25000000 1.0
Sn Sn10 1 0.50000000 0.27475400 0.75000000 1.0
Sn Sn11 1 0.50000000 0.72524600 0.25000000 1.0
O O12 1 0.71951300 0.44346300 0.85281900 1.0
O O13 1 0.78048700 0.94346300 0.64718100 1.0
O O14 1 0.78048700 0.05653700 0.14718100 1.0
O O15 1 0.71951300 0.55653700 0.35281900 1.0
O O16 1 0.85707850 0.46587550 0.58096200 1.0
O O17 1 0.64292150 0.96587550 0.91903800 1.0
O O18 1 0.92708950 0.91826150 0.40729600 1.0
O O19 1 0.57291050 0.41826150 0.09270400 1.0
O O20 1 0.57291050 0.58173850 0.59270400 1.0
O O21 1 0.92708950 0.08173850 0.90729600 1.0
O O22 1 0.85707850 0.53412450 0.08096200 1.0
O O23 1 0.64292150 0.03412450 0.41903800 1.0
O O24 1 0.21951300 0.94346300 0.85281900 1.0
O O25 1 0.28048700 0.44346300 0.64718100 1.0
O O26 1 0.28048700 0.55653700 0.14718100 1.0
O O27 1 0.21951300 0.05653700 0.35281900 1.0
O O28 1 0.35707850 0.96587550 0.58096200 1.0
O O29 1 0.14292150 0.46587550 0.91903800 1.0
O O30 1 0.42708950 0.41826150 0.40729600 1.0
O O31 1 0.07291050 0.91826150 0.09270400 1.0
O O32 1 0.07291050 0.08173850 0.59270400 1.0
O O33 1 0.42708950 0.58173850 0.90729600 1.0
O O34 1 0.35707850 0.03412450 0.08096200 1.0
O O35 1 0.14292150 0.53412450 0.41903800 1.0
|
[
[
2.758789577346103,
4.711610445415249,
5.005941170819764
],
[
4.392367646425326,
3.8435885485550316,
1.6866607071976423
],
[
1.955811374123176,
0.9918555505649386,
2.48843046818433
],
[
0.3222333050439533,
1.859877447425155,
5.807710931806452
],
[
1.0322004112729488,
4.2775994969851405,
-0.45541446020176585
],
[
3.6824005401963293,
1.425866498995047,
7.949786099205859
],
[
1.2687726353685407,
4.8640241672258275,
3.4294575152126465
],
[
3.956995004424601,
3.691174826744454,
3.8117258512282555
],
[
3.4458283161007386,
0.83944182875436,
4.064914123791447
],
[
0.7576059470446777,
2.0122911692357337,
3.6826457877758383
],
[
1.8336099397618395,
3.313497011956642,
5.817690551029622
],
[
3.178284900010916,
5.241701982013639,
1.4844293967373627
],
[
0.019034163150303672,
2.3229988862987465,
7.639637334188771
],
[
0.7326195466889533,
0.5287341116913472,
1.091402975008696
],
[
4.695566788318975,
3.380467109681441,
-0.14526569518467616
],
[
3.9819814047803255,
5.17473188428884,
6.402968663995399
],
[
1.5363160514583627,
0.4617640139665481,
6.009942242266731
],
[
2.8809910117074398,
2.389968984023546,
1.6766810879744718
]
] |
[
[
4.771283882217211,
0,
-1.3594329353281032
],
[
-0.05668293074793176,
5.703465995980188,
-0.1989435056678027
],
[
0,
0,
9.05274808
]
] |
[
41,
41,
41,
41,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.74615
| 1.7927
| 0
| 15
| 15
|
[
"Nb",
"O",
"Sn"
] |
mp-1227398
|
mp-1227398
|
Bi2Te4Pb
|
# generated using pymatgen
data_Bi2Te4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.42857345
_cell_length_b 14.42857345
_cell_length_c 14.42857363
_cell_angle_alpha 17.88386133
_cell_angle_beta 17.88386133
_cell_angle_gamma 17.88386394
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2Te4Pb
_chemical_formula_sum 'Bi2 Te4 Pb1'
_cell_volume 247.30864118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.42873100 0.42873100 0.42873100 1
Bi Bi1 1 0.99969600 0.99969600 0.99969600 1
Te Te2 1 0.86356600 0.86356600 0.86356600 1
Te Te3 1 0.13503100 0.13503100 0.13503100 1
Te Te4 1 0.71175700 0.71175700 0.71175700 1
Te Te5 1 0.29199700 0.29199700 0.29199700 1
Pb Pb6 1 0.56922100 0.56922100 0.56922100 1
|
# generated using pymatgen
data_Bi2Te4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48536338
_cell_length_b 4.48536338
_cell_length_c 42.58283859
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2Te4Pb
_chemical_formula_sum 'Bi6 Te12 Pb3'
_cell_volume 741.92585479
_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
Bi Bi0 1 0.33333333 0.66666667 0.09539767 1.0
Bi Bi1 1 0.66666667 0.33333333 0.33302933 1.0
Bi Bi2 1 0.00000000 0.00000000 0.42873100 1.0
Bi Bi3 1 0.33333333 0.66666667 0.66636267 1.0
Bi Bi4 1 0.66666667 0.33333333 0.76206433 1.0
Bi Bi5 1 0.00000000 0.00000000 0.99969600 1.0
Te Te6 1 0.66666667 0.33333333 0.19689933 1.0
Te Te7 1 0.00000000 0.00000000 0.13503100 1.0
Te Te8 1 0.66666667 0.33333333 0.04509033 1.0
Te Te9 1 0.00000000 0.00000000 0.29199700 1.0
Te Te10 1 0.33333333 0.66666667 0.53023267 1.0
Te Te11 1 0.66666667 0.33333333 0.46836433 1.0
Te Te12 1 0.33333333 0.66666667 0.37842367 1.0
Te Te13 1 0.66666667 0.33333333 0.62533033 1.0
Te Te14 1 0.00000000 0.00000000 0.86356600 1.0
Te Te15 1 0.33333333 0.66666667 0.80169767 1.0
Te Te16 1 0.00000000 0.00000000 0.71175700 1.0
Te Te17 1 0.33333333 0.66666667 0.95866367 1.0
Pb Pb18 1 0.33333333 0.66666667 0.23588767 1.0
Pb Pb19 1 0.00000000 0.00000000 0.56922100 1.0
Pb Pb20 1 0.66666667 0.33333333 0.90255433 1.0
|
[
[
2.825948454076038,
1.6584933529035915,
10.897018170333611
],
[
6.589421725384914,
3.867201510794201,
1.4070855442397552
],
[
5.692130969518481,
3.340599282052249,
7.109757786219663
],
[
0.8900467792213336,
0.522350881872141,
8.771940004004348
],
[
4.691493252943684,
2.7533447625261567,
13.469244823483507
],
[
1.924676477196286,
1.129554624153117,
2.1964191699882027
],
[
3.7519778252041873,
2.2019617075348763,
5.011699553748309
]
] |
[
[
4.430849947907159,
0,
0.697175283830882
],
[
2.160575570835451,
3.8683774975534573,
0.6971752838308821
],
[
0,
0,
14.42857363
]
] |
[
83,
83,
52,
52,
52,
52,
82
] |
[
1,
1,
1
] | -0.49847
| 0.3841
| 0.026427
| 160
| 160
|
[
"Bi",
"Pb",
"Te"
] |
mp-1097013
|
mp-1097013
|
KGaTe2
|
# generated using pymatgen
data_KGaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41976541
_cell_length_b 7.41976541
_cell_length_c 7.41976541
_cell_angle_alpha 115.39356980
_cell_angle_beta 115.39356980
_cell_angle_gamma 98.18284041
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGaTe2
_chemical_formula_sum 'K2 Ga2 Te4'
_cell_volume 305.56776305
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.50000000 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Ga Ga2 1 0.25000000 0.75000000 0.50000000 1
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1
Te Te4 1 0.37500000 0.46180500 0.58680500 1
Te Te5 1 0.53819500 0.12500000 0.91319500 1
Te Te6 1 0.21180500 0.62500000 0.08680500 1
Te Te7 1 0.87500000 0.78819500 0.41319500 1
|
# generated using pymatgen
data_KGaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93024200
_cell_length_b 7.93024200
_cell_length_c 9.71772600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGaTe2
_chemical_formula_sum 'K4 Ga4 Te8'
_cell_volume 611.13552608
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.25000000 1.0
K K1 1 0.00000000 0.00000000 0.00000000 1.0
K K2 1 0.50000000 0.00000000 0.75000000 1.0
K K3 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga4 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.00000000 1.0
Te Te8 1 0.33680500 0.25000000 0.12500000 1.0
Te Te9 1 0.25000000 0.66319500 0.87500000 1.0
Te Te10 1 0.25000000 0.83680500 0.37500000 1.0
Te Te11 1 0.16319500 0.25000000 0.62500000 1.0
Te Te12 1 0.83680500 0.75000000 0.62500000 1.0
Te Te13 1 0.75000000 0.16319500 0.37500000 1.0
Te Te14 1 0.75000000 0.33680500 0.87500000 1.0
Te Te15 1 0.66319500 0.75000000 0.12500000 1.0
|
[
[
0.3338525271759374,
4.60804096215929,
-0.5280368723448352
],
[
0,
0,
0
],
[
2.3455818739271592,
1.536013654053097,
3.7098827049735976
],
[
-2.0117293467512223,
3.072027308106194,
3.1818458326815673
],
[
-0.7509244445891023,
5.376047789185838,
3.609434681921014
],
[
-0.2703440335000512,
1.3013414879868648,
4.137471554256682
],
[
3.9556431079787595,
3.306699474172426,
-2.5465486379687037
],
[
2.424494172316588,
2.304020481079646,
1.1633340670485321
]
] |
[
[
6.702893094605542,
0,
-3.181845832734374
],
[
-4.023458693502445,
6.144054616212387,
-1.0560737446368644
],
[
0,
0,
7.41976541
]
] |
[
19,
19,
31,
31,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.883034
| 1.7035
| 0.025641
| 122
| 122
|
[
"Ga",
"K",
"Te"
] |
mp-31486
|
mp-31486
|
K2SnBi
|
# generated using pymatgen
data_K2SnBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64331000
_cell_length_b 6.87695400
_cell_length_c 13.62514000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnBi
_chemical_formula_sum 'K8 Sn4 Bi4'
_cell_volume 622.47456641
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.38875700 0.66656300 1
K K1 1 0.25000000 0.61124300 0.33343700 1
K K2 1 0.75000000 0.61124300 0.16656300 1
K K3 1 0.25000000 0.15898000 0.51102000 1
K K4 1 0.25000000 0.84102000 0.01102000 1
K K5 1 0.75000000 0.84102000 0.48898000 1
K K6 1 0.75000000 0.15898000 0.98898000 1
K K7 1 0.25000000 0.38875700 0.83343700 1
Sn Sn8 1 0.50000000 0.09413900 0.25000000 1
Sn Sn9 1 0.00000000 0.09413900 0.25000000 1
Sn Sn10 1 0.00000000 0.90586100 0.75000000 1
Sn Sn11 1 0.50000000 0.90586100 0.75000000 1
Bi Bi12 1 0.25000000 0.33953900 0.10561100 1
Bi Bi13 1 0.25000000 0.66046100 0.60561100 1
Bi Bi14 1 0.75000000 0.66046100 0.89438900 1
Bi Bi15 1 0.75000000 0.33953900 0.39438900 1
|
# generated using pymatgen
data_K2SnBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64331000
_cell_length_b 6.87695400
_cell_length_c 13.62514000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnBi
_chemical_formula_sum 'K8 Sn4 Bi4'
_cell_volume 622.47456641
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.38875700 0.66656300 1.0
K K1 1 0.25000000 0.61124300 0.33343700 1.0
K K2 1 0.75000000 0.61124300 0.16656300 1.0
K K3 1 0.25000000 0.15898000 0.51102000 1.0
K K4 1 0.25000000 0.84102000 0.01102000 1.0
K K5 1 0.75000000 0.84102000 0.48898000 1.0
K K6 1 0.75000000 0.15898000 0.98898000 1.0
K K7 1 0.25000000 0.38875700 0.83343700 1.0
Sn Sn8 1 0.50000000 0.09413900 0.25000000 1.0
Sn Sn9 1 0.00000000 0.09413900 0.25000000 1.0
Sn Sn10 1 0.00000000 0.90586100 0.75000000 1.0
Sn Sn11 1 0.50000000 0.90586100 0.75000000 1.0
Bi Bi12 1 0.25000000 0.33953900 0.10561100 1.0
Bi Bi13 1 0.25000000 0.66046100 0.60561100 1.0
Bi Bi14 1 0.75000000 0.66046100 0.89438900 1.0
Bi Bi15 1 0.75000000 0.33953900 0.39438900 1.0
|
[
[
4.9824825,
2.673464006178,
9.082014193820001
],
[
1.6608274999999997,
4.203489993821999,
4.54312580618
],
[
4.9824825,
4.203489993821999,
2.2694441938200005
],
[
1.6608275,
1.09329814692,
6.962719042800001
],
[
1.6608274999999995,
5.78365585308,
0.15014904280000047
],
[
4.9824825,
5.78365585308,
6.662420957200001
],
[
4.9824825,
1.09329814692,
13.4749909572
],
[
1.6608274999999997,
2.673464006178,
11.35569580618
],
[
3.321655,
0.6473895726059999,
3.4062850000000005
],
[
-3.964117839466554e-17,
0.6473895726059999,
3.406285
],
[
-3.814508068045138e-16,
6.229564427394,
10.218855
],
[
3.3216549999999994,
6.229564427394,
10.218855000000001
],
[
1.6608274999999997,
2.3349940842059995,
1.4389646605400002
],
[
1.6608274999999997,
4.541959915793999,
8.25153466054
],
[
4.9824825,
4.541959915793999,
12.18617533946
],
[
4.9824825,
2.3349940842059995,
5.37360533946
]
] |
[
[
6.64331,
0,
4.0678541636218015e-16
],
[
-4.2109198519917933e-16,
6.876954,
4.2109198519917933e-16
],
[
0,
0,
13.62514
]
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
50,
50,
50,
50,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.351988
| 0.1677
| 0
| 57
| 57
|
[
"Bi",
"K",
"Sn"
] |
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