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-1219429
|
mp-1219429
|
Sc2CO
|
# generated using pymatgen
data_Sc2CO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62741788
_cell_length_b 5.62741788
_cell_length_c 5.62741726
_cell_angle_alpha 33.58215534
_cell_angle_beta 33.58215534
_cell_angle_gamma 33.58216047
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CO
_chemical_formula_sum 'Sc2 C1 O1'
_cell_volume 48.56751853
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24633000 0.24633000 0.24633000 1
Sc Sc1 1 0.75367000 0.75367000 0.75367000 1
C C2 1 0.50000000 0.50000000 0.50000000 1
O O3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2CO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25132767
_cell_length_b 3.25132767
_cell_length_c 15.91530943
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CO
_chemical_formula_sum 'Sc6 C3 O3'
_cell_volume 145.70256557
_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 0.00000000 0.00000000 0.24633000 1.0
Sc Sc1 1 0.66666667 0.33333333 0.08700333 1.0
Sc Sc2 1 0.66666667 0.33333333 0.57966333 1.0
Sc Sc3 1 0.33333333 0.66666667 0.42033667 1.0
Sc Sc4 1 0.33333333 0.66666667 0.91299667 1.0
Sc Sc5 1 0.00000000 0.00000000 0.75367000 1.0
C C6 1 0.33333333 0.66666667 0.16666667 1.0
C C7 1 1.00000000 1.00000000 0.50000000 1.0
C C8 1 0.66666667 0.33333333 0.83333333 1.0
O O9 1 0.00000000 0.00000000 0.00000000 1.0
O O10 1 0.66666667 0.33333333 0.33333333 1.0
O O11 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
1.1152219007384567,
0.6829927068519275,
1.9315439234777332
],
[
3.412127186820739,
2.089680970133935,
5.574376744329409
],
[
2.2636745437795978,
1.386336838492931,
3.7529603339035695
],
[
0,
0,
0
]
] |
[
[
3.1127055297240616,
0,
0.93925170390357
],
[
1.4146435578351342,
2.7726736769858626,
0.93925170390357
],
[
0,
0,
5.62741726
]
] |
[
21,
21,
6,
8
] |
[
1,
1,
1
] | -2.069859
| 0
| 0
| 166
| 166
|
[
"C",
"O",
"Sc"
] |
mp-1271679
|
mp-1271679
|
Co
|
# generated using pymatgen
data_Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48696646
_cell_length_b 8.12657901
_cell_length_c 2.48696704
_cell_angle_alpha 90.00406662
_cell_angle_beta 119.97880905
_cell_angle_gamma 89.99593412
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co
_chemical_formula_sum Co4
_cell_volume 43.53825792
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.66670500 0.63002900 0.33329500 1
Co Co1 1 0.33329600 0.87017900 0.66670400 1
Co Co2 1 0.66670500 0.12983200 0.33329500 1
Co Co3 1 0.33329400 0.36996000 0.66670600 1
|
# generated using pymatgen
data_Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48696675
_cell_length_b 2.48696675
_cell_length_c 4.06328950
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co
_chemical_formula_sum Co2
_cell_volume 21.76448304
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.33333333 0.66666667 0.74013900 1.0
Co Co1 1 0.66666667 0.33333333 0.25986100 1.0
|
[
[
2.4864831703557115,
1.4362401727712848,
5.120215785409732
],
[
1.2431249202656764,
0.7180787968548235,
7.071696055530128
],
[
2.4864831703557115,
1.436240172771285,
1.0553253443447634
],
[
1.243119946332769,
0.7180787968548235,
3.006626829373974
]
] |
[
[
2.486966453738134,
0,
0.00017648258332166383
],
[
1.2426868473017134,
2.15423639056447,
0.00017651474474554896
],
[
0,
0,
8.126579009999999
]
] |
[
27,
27,
27,
27
] |
[
1,
1,
1
] | 0.010145
| 0
| 0.010145
| 164
| 164
|
[
"Co"
] |
mp-1221758
|
mp-1221758
|
Mn3Te2Se
|
# generated using pymatgen
data_Mn3Te2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94374346
_cell_length_b 6.94374346
_cell_length_c 6.94374346
_cell_angle_alpha 146.59604975
_cell_angle_beta 131.68821241
_cell_angle_gamma 60.00749946
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Te2Se
_chemical_formula_sum 'Mn3 Te2 Se1'
_cell_volume 136.39230649
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.64986600 0.64986600 0.00000000 1
Mn Mn2 1 0.35013400 0.35013400 0.00000000 1
Te Te3 1 0.16924300 0.66924300 0.50000000 1
Te Te4 1 0.83075700 0.33075700 0.50000000 1
Se Se5 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Mn3Te2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99117400
_cell_length_b 5.68304800
_cell_length_c 12.02646201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Te2Se
_chemical_formula_sum 'Mn6 Te4 Se2'
_cell_volume 272.78461349
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.35013400 1.0
Mn Mn2 1 0.50000000 0.50000000 0.14986600 1.0
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn4 1 0.50000000 0.50000000 0.85013400 1.0
Mn Mn5 1 0.00000000 0.00000000 0.64986600 1.0
Te Te6 1 0.00000000 0.50000000 0.33075700 1.0
Te Te7 1 0.50000000 0.00000000 0.16924300 1.0
Te Te8 1 0.50000000 0.00000000 0.83075700 1.0
Te Te9 1 0.00000000 0.50000000 0.66924300 1.0
Se Se10 1 0.00000000 0.50000000 0.00000000 1.0
Se Se11 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.0941650750497005,
1.7990750883504638,
3.646585406942962
],
[
2.0308244291107087,
3.339172235104168,
-0.17550080984778602
],
[
0.6847085549927436,
4.268634931691199,
2.2819666611329343
],
[
2.4402809491676654,
0.8696123917634319,
1.1891179359622421
],
[
-0.34890359843484087,
2.569123661727316,
-1.1628106225476946
]
] |
[
[
3.8227967010300907,
0,
-1.1470376178094337
],
[
-0.697807196869682,
5.138247323454632,
-2.3256212450953897
],
[
0,
0,
6.94374346
]
] |
[
25,
25,
25,
52,
52,
34
] |
[
1,
1,
1
] | -0.344118
| 0
| 0.0559
| 71
| 71
|
[
"Mn",
"Se",
"Te"
] |
mp-31454
|
mp-31454
|
TaSbRu
|
# generated using pymatgen
data_TaSbRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37948565
_cell_length_b 4.37948565
_cell_length_c 4.37948565
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSbRu
_chemical_formula_sum 'Ta1 Sb1 Ru1'
_cell_volume 59.39560695
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_TaSbRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19352800
_cell_length_b 6.19352800
_cell_length_c 6.19352800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSbRu
_chemical_formula_sum 'Ta4 Sb4 Ru4'
_cell_volume 237.58242806
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta1 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta2 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta3 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb5 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb6 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru9 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru10 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.5284972189396027,
1.7879175297235195,
4.3794856499999995
],
[
3.7927458284094047,
2.68187629458528,
6.569228474999999
]
] |
[
[
3.792745828409405,
0,
2.1897428249999997
],
[
1.264248609469801,
3.5758350594470407,
2.1897428249999997
],
[
0,
0,
4.37948565
]
] |
[
73,
51,
44
] |
[
1,
1,
1
] | -0.442976
| 0.8956
| 0
| 216
| 216
|
[
"Ta",
"Sb",
"Ru"
] |
mp-755874
|
mp-755874
|
Na2MnO3
|
# generated using pymatgen
data_Na2MnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29070399
_cell_length_b 5.29070399
_cell_length_c 5.69912674
_cell_angle_alpha 80.80972355
_cell_angle_beta 80.80972355
_cell_angle_gamma 120.02703350
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MnO3
_chemical_formula_sum 'Na4 Mn2 O6'
_cell_volume 130.87518767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.33853500 0.66146500 0.00000000 1
Na Na2 1 0.66146500 0.33853500 0.00000000 1
Na Na3 1 0.50000000 0.50000000 0.50000000 1
Mn Mn4 1 0.16406500 0.83593500 0.50000000 1
Mn Mn5 1 0.83593500 0.16406500 0.50000000 1
O O6 1 0.56504300 0.94673000 0.30018000 1
O O7 1 0.43495700 0.05327000 0.69982000 1
O O8 1 0.80807900 0.80807900 0.70094900 1
O O9 1 0.94673000 0.56504300 0.30018000 1
O O10 1 0.05327000 0.43495700 0.69982000 1
O O11 1 0.19192100 0.19192100 0.29905100 1
|
# generated using pymatgen
data_Na2MnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28854200
_cell_length_b 9.16501600
_cell_length_c 5.69912674
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.63619096
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MnO3
_chemical_formula_sum 'Na8 Mn4 O12'
_cell_volume 261.75037561
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.66146500 0.00000000 1.0
Na Na2 1 0.50000000 0.83853500 0.00000000 1.0
Na Na3 1 0.50000000 0.00000000 0.50000000 1.0
Na Na4 1 0.50000000 0.50000000 0.00000000 1.0
Na Na5 1 0.50000000 0.16146500 0.00000000 1.0
Na Na6 1 0.00000000 0.33853500 0.00000000 1.0
Na Na7 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn8 1 0.00000000 0.83593500 0.50000000 1.0
Mn Mn9 1 0.50000000 0.66406500 0.50000000 1.0
Mn Mn10 1 0.50000000 0.33593500 0.50000000 1.0
Mn Mn11 1 0.00000000 0.16406500 0.50000000 1.0
O O12 1 0.25588650 0.69084350 0.69982000 1.0
O O13 1 0.24411350 0.80915650 0.30018000 1.0
O O14 1 0.80807900 0.00000000 0.29905100 1.0
O O15 1 0.75588650 0.80915650 0.69982000 1.0
O O16 1 0.74411350 0.69084350 0.30018000 1.0
O O17 1 0.19192100 0.00000000 0.70094900 1.0
O O18 1 0.75588650 0.19084350 0.69982000 1.0
O O19 1 0.74411350 0.30915650 0.30018000 1.0
O O20 1 0.30807900 0.50000000 0.29905100 1.0
O O21 1 0.25588650 0.30915650 0.69982000 1.0
O O22 1 0.24411350 0.19084350 0.30018000 1.0
O O23 1 0.69192100 0.50000000 0.70094900 1.0
|
[
[
0,
0,
0
],
[
2.5056232781054355,
1.4798293089133165,
6.544124440896857
],
[
5.011246556210872,
3.1026786925523777,
1.6899954017937153
],
[
2.5056232781054355,
3.8237546975176963e-17,
3.6945610708968575
],
[
2.5056232781054355,
3.078849650944756,
3.6945610708968575
],
[
5.011246556210871,
1.5036583505209384,
4.539558771793715
],
[
1.2233129361995831,
1.7490837315554362,
4.4009135677025695
],
[
6.293556898116724,
2.833424269910257,
3.8332062749880023
],
[
0.9617634503145472,
1.7716222570001796e-16,
2.0286751582313913
],
[
3.7289362143050178,
2.833424269910257,
5.245911268599427
],
[
3.7879336200112883,
1.7490837315554364,
2.988208574091145
],
[
4.049483105896324,
4.716768320234492e-17,
5.360446983562324
]
] |
[
[
5.011246556210871,
0,
1.6899954017937153
],
[
2.5056232781054355,
4.582508001465694,
0.8449977008968573
],
[
0,
0,
5.69912674
]
] |
[
11,
11,
11,
11,
25,
25,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.909196
| 1.9374
| 0
| 12
| 12
|
[
"Mn",
"Na",
"O"
] |
mp-1019362
|
mp-1019362
|
ThBiTe
|
# generated using pymatgen
data_ThBiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52605800
_cell_length_b 4.52605800
_cell_length_c 9.26231800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThBiTe
_chemical_formula_sum 'Th2 Bi2 Te2'
_cell_volume 189.74044614
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.72083800 1
Th Th1 1 0.50000000 0.00000000 0.27916200 1
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1
Bi Bi3 1 0.50000000 0.50000000 0.00000000 1
Te Te4 1 0.00000000 0.50000000 0.36554200 1
Te Te5 1 0.50000000 0.00000000 0.63445800 1
|
# generated using pymatgen
data_ThBiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52605800
_cell_length_b 4.52605800
_cell_length_c 9.26231800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThBiTe
_chemical_formula_sum 'Th2 Bi2 Te2'
_cell_volume 189.74044614
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.72083800 1.0
Th Th1 1 0.50000000 0.00000000 0.27916200 1.0
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.00000000 0.50000000 0.36554200 1.0
Te Te5 1 0.50000000 0.00000000 0.63445800 1.0
|
[
[
-1.3857056106138178e-16,
2.263029,
6.6766307824840005
],
[
2.263029,
0,
2.5856872175160004
],
[
0,
0,
0
],
[
2.263029,
2.263029,
2.7714112212276356e-16
],
[
-1.3857056106138178e-16,
2.263029,
3.3857662463560003
],
[
2.263029,
0,
5.876551753644
]
] |
[
[
4.526058,
0,
2.7714112212276356e-16
],
[
-2.7714112212276356e-16,
4.526058,
2.7714112212276356e-16
],
[
0,
0,
9.262318
]
] |
[
90,
90,
83,
83,
52,
52
] |
[
1,
1,
1
] | -1.043688
| 0
| 0
| 129
| 129
|
[
"Th",
"Bi",
"Te"
] |
mp-19360
|
mp-19360
|
LuCrO4
|
# generated using pymatgen
data_LuCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88612976
_cell_length_b 5.88612976
_cell_length_c 5.88612976
_cell_angle_alpha 106.15859279
_cell_angle_beta 106.15859279
_cell_angle_gamma 116.32139545
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCrO4
_chemical_formula_sum 'Lu2 Cr2 O8'
_cell_volume 155.28598857
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.75000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Cr Cr2 1 0.75000000 0.25000000 0.50000000 1
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.32196100 0.50864600 0.18668500 1
O O5 1 0.38527600 0.07196100 0.31331500 1
O O6 1 0.75864600 0.07196100 0.68668500 1
O O7 1 0.32196100 0.13527600 0.81331500 1
O O8 1 0.86472400 0.67803900 0.18668500 1
O O9 1 0.92803900 0.24135400 0.31331500 1
O O10 1 0.92803900 0.61472400 0.68668500 1
O O11 1 0.49135400 0.67803900 0.81331500 1
|
# generated using pymatgen
data_LuCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07170400
_cell_length_b 7.07170400
_cell_length_c 6.21032200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCrO4
_chemical_formula_sum 'Lu4 Cr4 O16'
_cell_volume 310.57197695
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.50000000 0.00000000 0.25000000 1.0
Lu Lu2 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu3 1 0.00000000 0.50000000 0.75000000 1.0
Cr Cr4 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.00000000 0.75000000 1.0
Cr Cr6 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr7 1 0.00000000 0.50000000 0.25000000 1.0
O O8 1 0.68668500 0.00000000 0.92803900 1.0
O O9 1 0.50000000 0.31331500 0.17803900 1.0
O O10 1 0.50000000 0.68668500 0.17803900 1.0
O O11 1 0.81331500 0.50000000 0.42803900 1.0
O O12 1 0.50000000 0.18668500 0.57196100 1.0
O O13 1 0.31331500 0.50000000 0.82196100 1.0
O O14 1 0.68668500 0.50000000 0.82196100 1.0
O O15 1 0.00000000 0.31331500 0.07196100 1.0
O O16 1 0.18668500 0.50000000 0.42803900 1.0
O O17 1 0.00000000 0.81331500 0.67803900 1.0
O O18 1 0.00000000 0.18668500 0.67803900 1.0
O O19 1 0.31331500 0.00000000 0.92803900 1.0
O O20 1 0.00000000 0.68668500 0.07196100 1.0
O O21 1 0.81331500 0.00000000 0.32196100 1.0
O O22 1 0.18668500 0.00000000 0.32196100 1.0
O O23 1 0.50000000 0.81331500 0.57196100 1.0
|
[
[
3.442219511887016,
1.1665879344329046,
1.3049724106792024
],
[
0,
0,
0
],
[
-0.9805385741443045,
3.499763803298714,
1.3049724109752563
],
[
1.2308404688713561,
2.3331758688658093,
4.248037290827229
],
[
1.073232540986623,
4.0351063400582365,
-1.4283363177175223
],
[
0.5131786845524768,
4.330556400332713,
1.5147285623199669
],
[
-1.597705407891536,
4.330556400332713,
-0.07136112084565843
],
[
2.26499882170564,
2.292830591741381,
2.8717037588957774
],
[
-0.26287678982542506,
1.5023832718318093,
4.038281139482518
],
[
-0.8229306462595707,
1.797833332106287,
1.0952162595200081
],
[
-2.0146969269785875,
3.540109080423141,
2.6813059429067083
],
[
1.848007302618588,
1.5023832718318098,
-0.2617589373518568
]
] |
[
[
5.653598554902677,
0,
-1.6380924694688244
],
[
-3.191917617159965,
4.666351737731619,
-1.638092468876717
],
[
0,
0,
5.88612976
]
] |
[
71,
71,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.786179
| 0.2898
| 0
| 141
| 141
|
[
"Cr",
"Lu",
"O"
] |
mp-1102846
|
mp-1102846
|
H2SeO3
|
# generated using pymatgen
data_H2SeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02270653
_cell_length_b 5.20389206
_cell_length_c 5.98397647
_cell_angle_alpha 102.64615023
_cell_angle_beta 90.57235929
_cell_angle_gamma 99.50658491
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2SeO3
_chemical_formula_sum 'H4 Se2 O6'
_cell_volume 150.34355460
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72936000 0.53736800 0.18085600 1
H H1 1 0.16958000 0.22260800 0.89012400 1
H H2 1 0.81586000 0.39645200 0.70635400 1
H H3 1 0.33195900 0.79477000 0.39473500 1
Se Se4 1 0.80292300 0.17435600 0.33004500 1
Se Se5 1 0.29737300 0.79940400 0.78147000 1
O O6 1 0.11208400 0.53890200 0.85661100 1
O O7 1 0.08914100 0.03726400 0.90169900 1
O O8 1 0.17260400 0.74132600 0.48785700 1
O O9 1 0.59986000 0.88061800 0.24613700 1
O O10 1 0.65696800 0.30037700 0.59756300 1
O O11 1 0.64418700 0.34595500 0.15325000 1
|
# generated using pymatgen
data_H2SeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02270653
_cell_length_b 5.20389206
_cell_length_c 5.98397647
_cell_angle_alpha 102.64615023
_cell_angle_beta 90.57235929
_cell_angle_gamma 99.50658491
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2SeO3
_chemical_formula_sum 'H4 Se2 O6'
_cell_volume 150.34355457
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72936000 0.53736800 0.18085600 1.0
H H1 1 0.16958000 0.22260800 0.89012400 1.0
H H2 1 0.81586000 0.39645200 0.70635400 1.0
H H3 1 0.33195900 0.79477000 0.39473500 1.0
Se Se4 1 0.80292300 0.17435600 0.33004500 1.0
Se Se5 1 0.29737300 0.79940400 0.78147000 1.0
O O6 1 0.11208400 0.53890200 0.85661100 1.0
O O7 1 0.08914100 0.03726400 0.90169900 1.0
O O8 1 0.17260400 0.74132600 0.48785700 1.0
O O9 1 0.59986000 0.88061800 0.24613700 1.0
O O10 1 0.65696800 0.30037700 0.59756300 1.0
O O11 1 0.64418700 0.34595500 0.15325000 1.0
|
[
[
3.1951825110751484,
2.6881320805719273,
0.433428459763352
],
[
0.657837877931175,
1.11357525232607,
5.064358835517921
],
[
3.752349256030816,
1.9832132535002118,
3.7341994632907327
],
[
0.9750810746720141,
3.975760993725251,
1.4399604451576136
],
[
3.8807980381093357,
0.8721992322583388,
1.7360548152701998
],
[
0.7973386450565949,
3.9989421359990196,
3.7506294522805583
],
[
0.09360504315869209,
2.695805769015596,
4.50635387780745
],
[
0.4152533766873045,
0.18640959984672012,
5.3488187744627735
],
[
0.221272204624063,
3.708412489694334,
2.066083644991228
],
[
2.2458366719872536,
4.405207411920862,
0.4395066412520326
],
[
3.0379932914112957,
1.5026072448786565,
3.2006256148326053
],
[
2.934107219864161,
1.7306068354168116,
0.49058205482140016
]
] |
[
[
5.022455921149679,
0,
-0.050173764191580435
],
[
-0.8709039979577894,
5.00240446132246,
-1.1392841628906019
],
[
0,
0,
5.98397647
]
] |
[
1,
1,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.206628
| 4.436
| 0.011259
| 1
| 1
|
[
"H",
"O",
"Se"
] |
mp-1215241
|
mp-1215241
|
ZrVFe
|
# generated using pymatgen
data_ZrVFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06440925
_cell_length_b 5.06409628
_cell_length_c 8.31940800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.85487692
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrVFe
_chemical_formula_sum 'Zr4 V4 Fe4'
_cell_volume 186.35062747
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33128400 0.33127800 0.56563100 1
Zr Zr1 1 0.66476000 0.66475000 0.44661400 1
Zr Zr2 1 0.66476000 0.66475000 0.05338600 1
Zr Zr3 1 0.33128400 0.33127800 0.93436900 1
V V4 1 0.83893700 0.83892200 0.75000000 1
V V5 1 0.16545000 0.66370200 0.25000000 1
V V6 1 0.66369700 0.16545800 0.25000000 1
V V7 1 0.16789500 0.16790100 0.25000000 1
Fe Fe8 1 0.99901300 0.99903600 0.50336300 1
Fe Fe9 1 0.99901300 0.99903600 0.99663700 1
Fe Fe10 1 0.83489000 0.33900800 0.75000000 1
Fe Fe11 1 0.33901600 0.83488200 0.75000000 1
|
# generated using pymatgen
data_ZrVFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12954878
_cell_length_b 8.73351897
_cell_length_c 8.31940800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrVFe
_chemical_formula_sum 'Zr8 V8 Fe8'
_cell_volume 372.70125557
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.16871600 0.18436900 1.0
Zr Zr1 1 0.50000000 0.83524200 0.30338600 1.0
Zr Zr2 1 0.50000000 0.83524200 0.69661400 1.0
Zr Zr3 1 0.50000000 0.16871600 0.81563100 1.0
Zr Zr4 1 0.00000000 0.66871600 0.18436900 1.0
Zr Zr5 1 0.00000000 0.33524200 0.30338600 1.0
Zr Zr6 1 0.00000000 0.33524200 0.69661400 1.0
Zr Zr7 1 0.00000000 0.66871600 0.81563100 1.0
V V8 1 0.50000000 0.66106750 0.00000000 1.0
V V9 1 0.25087100 0.08542100 0.50000000 1.0
V V10 1 0.74912900 0.08542100 0.50000000 1.0
V V11 1 0.50000000 0.33209900 0.50000000 1.0
V V12 1 0.00000000 0.16106750 0.00000000 1.0
V V13 1 0.75087100 0.58542100 0.50000000 1.0
V V14 1 0.24912900 0.58542100 0.50000000 1.0
V V15 1 0.00000000 0.83209900 0.50000000 1.0
Fe Fe16 1 0.50000000 0.50097250 0.24663700 1.0
Fe Fe17 1 0.50000000 0.50097250 0.75336300 1.0
Fe Fe18 1 0.74793800 0.91304800 0.00000000 1.0
Fe Fe19 1 0.25206200 0.91304800 0.00000000 1.0
Fe Fe20 1 0.00000000 0.00097250 0.24663700 1.0
Fe Fe21 1 0.00000000 0.00097250 0.75336300 1.0
Fe Fe22 1 0.24793800 0.41304800 0.00000000 1.0
Fe Fe23 1 0.75206200 0.41304800 0.00000000 1.0
|
[
[
0.028245277647849634,
2.9578639618493394,
4.705715066448
],
[
2.539493356898424,
1.4828332424682118,
3.715564084512
],
[
2.539493356898424,
1.4828332424682118,
0.4441399154880003
],
[
0.028245277647849634,
2.9578639618493394,
7.773396933551999
],
[
3.85112220312173,
0.7124137052012216,
6.239555999999999
],
[
1.302645240163975,
3.691380749617725,
2.0798520000000003
],
[
0.008408722831633726,
1.4875351030359953,
2.079852
],
[
-1.2021082021717713,
3.680566027991921,
2.0798520000000003
],
[
5.056780069861526,
0.004365697441581856,
4.187682169104001
],
[
5.056780069861526,
0.004365697441581856,
8.291429830896
],
[
1.3095277080254462,
0.7303143916714188,
6.239555999999999
],
[
2.5976152875927974,
2.9236637869574293,
6.239556
]
] |
[
[
5.06409628,
0,
3.1008646499380095e-16
],
[
-2.4664856378462465,
4.42319902895899,
3.101056288792374e-16
],
[
0,
0,
8.319408
]
] |
[
40,
40,
40,
40,
23,
23,
23,
23,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.169413
| 0
| 0.017708
| 38
| 38
|
[
"Fe",
"V",
"Zr"
] |
mp-1221998
|
mp-1221998
|
MgFe2O3
|
# generated using pymatgen
data_MgFe2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02742416
_cell_length_b 6.96342680
_cell_length_c 6.16601551
_cell_angle_alpha 102.85989881
_cell_angle_beta 90.07129688
_cell_angle_gamma 77.47874737
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFe2O3
_chemical_formula_sum 'Mg2 Fe4 O6'
_cell_volume 123.56173282
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000200 0.99999900 0.99999900 1
Mg Mg1 1 0.00000100 0.00000100 0.49999900 1
Fe Fe2 1 0.33368900 0.33276600 0.83327300 1
Fe Fe3 1 0.66630300 0.66723400 0.16673200 1
Fe Fe4 1 0.33363100 0.33270100 0.33323800 1
Fe Fe5 1 0.66637000 0.66730100 0.66676200 1
O O6 1 0.50012500 0.00000300 0.24999400 1
O O7 1 0.49988000 0.99999600 0.75000400 1
O O8 1 0.83787000 0.32585400 0.08142900 1
O O9 1 0.83653200 0.32588600 0.58145700 1
O O10 1 0.16346700 0.67411300 0.41854200 1
O O11 1 0.16213100 0.67414600 0.91857100 1
|
# generated using pymatgen
data_MgFe2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05521596
_cell_length_b 3.05521596
_cell_length_c 13.23844024
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFe2O3
_chemical_formula_sum 'Mg2 Fe4 O6'
_cell_volume 123.57216245
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.00000000 0.33363475 1.0
Fe Fe3 1 0.50000000 0.50000000 0.16636525 1.0
Fe Fe4 1 0.50000000 0.50000000 0.83363475 1.0
Fe Fe5 1 0.00000000 0.00000000 0.66636525 1.0
O O6 1 0.50000000 0.50000000 0.00000000 1.0
O O7 1 0.50000000 0.50000000 0.33706650 1.0
O O8 1 0.00000000 0.00000000 0.16293350 1.0
O O9 1 0.00000000 0.00000000 0.50000000 1.0
O O10 1 0.00000000 0.00000000 0.83706650 1.0
O O11 1 0.50000000 0.50000000 0.66293350 1.0
|
[
[
0.000005613919178487949,
0.000006004017304165258,
6.963422521631499
],
[
-0.14845661564191087,
3.0020146560136087,
0.6861873324006067
],
[
0.9366864263265637,
1.0010317930427755,
2.765017640322636
],
[
1.7217917300826717,
5.002955490863314,
6.227104537861599
],
[
0.7880453457410674,
4.003250585644721,
3.4507533219837767
],
[
1.870457924845197,
2.000766718347889,
5.5413955519947535
],
[
1.2553881663592295,
4.503049002098281,
1.3575540837919817
],
[
1.4031263320653922,
1.5009803099289363,
7.63457927002275
],
[
2.203516035304207,
5.515116178945795,
4.079604178257775
],
[
2.348029272726486,
2.5129394144649786,
3.3927320442779023
],
[
0.3104677901035031,
3.4910838935449346,
5.599395999075288
],
[
0.45498723528205787,
0.488901125046814,
4.912530768867153
]
] |
[
[
2.9554188634518535,
0,
0.6563508102414886
],
[
-0.2969185482844521,
6.004017303992609,
1.372356680532632
],
[
0,
0,
6.9634268
]
] |
[
12,
12,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.989957
| 2.3101
| 0.015516
| 139
| 139
|
[
"Fe",
"Mg",
"O"
] |
mp-8354
|
mp-8354
|
LaF3
|
# generated using pymatgen
data_LaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19275495
_cell_length_b 4.19275495
_cell_length_c 7.37797700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998349
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaF3
_chemical_formula_sum 'La2 F6'
_cell_volume 112.32255207
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.66666700 0.33333300 0.75000000 1
La La1 1 0.33333300 0.66666700 0.25000000 1
F F2 1 0.33333300 0.66666700 0.92139500 1
F F3 1 0.66666700 0.33333300 0.42139500 1
F F4 1 0.00000000 0.00000000 0.25000000 1
F F5 1 0.00000000 0.00000000 0.75000000 1
F F6 1 0.33333300 0.66666700 0.57860500 1
F F7 1 0.66666700 0.33333300 0.07860500 1
|
# generated using pymatgen
data_LaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19275495
_cell_length_b 4.19275495
_cell_length_c 7.37797700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaF3
_chemical_formula_sum 'La2 F6'
_cell_volume 112.32253318
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.66666667 0.33333333 0.75000000 1.0
La La1 1 0.33333333 0.66666667 0.25000000 1.0
F F2 1 0.33333333 0.66666667 0.92139500 1.0
F F3 1 0.66666667 0.33333333 0.42139500 1.0
F F4 1 0.00000000 0.00000000 0.25000000 1.0
F F5 1 0.00000000 0.00000000 0.75000000 1.0
F F6 1 0.33333333 0.66666667 0.57860500 1.0
F F7 1 0.66666667 0.33333333 0.07860500 1.0
|
[
[
1.124489834306643e-15,
2.4206879976688573,
1.8444942500000006
],
[
2.096377998147964,
1.210343998834429,
5.53348275
],
[
2.096377998147964,
1.210343998834429,
0.5799458820850011
],
[
1.124489834306643e-15,
2.4206879976688573,
4.268934382085001
],
[
0,
0,
5.533482749999999
],
[
0,
0,
1.84449425
],
[
2.096377998147964,
1.210343998834429,
3.1090426179150006
],
[
1.124489834306643e-15,
2.4206879976688573,
6.7980311179149995
]
] |
[
[
4.192755996295927,
0,
1.1877111092680691e-15
],
[
-2.0963779981479624,
3.631031996503287,
2.5673219645633607e-16
],
[
0,
0,
7.377977
]
] |
[
57,
57,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -4.472611
| 5.7447
| 0.01958
| 194
| 194
|
[
"La",
"F"
] |
mp-866216
|
mp-866216
|
CaDyRh2
|
# generated using pymatgen
data_CaDyRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83844462
_cell_length_b 4.83844462
_cell_length_c 4.83844462
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaDyRh2
_chemical_formula_sum 'Ca1 Dy1 Rh2'
_cell_volume 80.09443191
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CaDyRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84259400
_cell_length_b 6.84259400
_cell_length_c 6.84259400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaDyRh2
_chemical_formula_sum 'Ca4 Dy4 Rh8'
_cell_volume 320.37772797
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Dy Dy4 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.7934773038160965,
1.9752867446190745,
4.83844462
],
[
0,
0,
0
],
[
4.1902159557241445,
2.9629301169286126,
7.25766693
],
[
1.396738651908048,
0.9876433723095377,
2.419222309999999
]
] |
[
[
4.1902159557241445,
0,
2.4192223100000003
],
[
1.3967386519080474,
3.9505734892381508,
2.4192223100000003
],
[
0,
0,
4.83844462
]
] |
[
20,
66,
45,
45
] |
[
1,
1,
1
] | -0.619423
| 0
| 0
| 225
| 225
|
[
"Ca",
"Dy",
"Rh"
] |
mp-1087509
|
mp-1087509
|
P4Os
|
# generated using pymatgen
data_P4Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71051500
_cell_length_b 4.72411200
_cell_length_c 7.15368207
_cell_angle_alpha 80.36384730
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P4Os
_chemical_formula_sum 'P8 Os2'
_cell_volume 156.94480433
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.19034300 0.21576800 0.25139700 1
P P1 1 0.69034300 0.78423200 0.24860300 1
P P2 1 0.80965700 0.78423200 0.74860300 1
P P3 1 0.30965700 0.21576800 0.75139700 1
P P4 1 0.65198300 0.37738200 0.91117900 1
P P5 1 0.15198300 0.62261800 0.58882100 1
P P6 1 0.34801700 0.62261800 0.08882100 1
P P7 1 0.84801700 0.37738200 0.41117900 1
Os Os8 1 0.50000000 0.00000000 0.50000000 1
Os Os9 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_P4Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72411200
_cell_length_b 4.71051500
_cell_length_c 7.15368207
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.63615270
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P4Os
_chemical_formula_sum 'P8 Os2'
_cell_volume 156.94480427
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.21576800 0.30965700 0.24860300 1.0
P P1 1 0.78423200 0.80965700 0.25139700 1.0
P P2 1 0.78423200 0.69034300 0.75139700 1.0
P P3 1 0.21576800 0.19034300 0.74860300 1.0
P P4 1 0.37738200 0.84801700 0.58882100 1.0
P P5 1 0.62261800 0.34801700 0.91117900 1.0
P P6 1 0.62261800 0.15198300 0.41117900 1.0
P P7 1 0.37738200 0.65198300 0.08882100 1.0
Os Os8 1 0.00000000 0.00000000 0.00000000 1.0
Os Os9 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
3.8139014433549994,
3.6525273457560696,
1.1782645832096719
],
[
1.4586439433550002,
1.0049303271724375,
1.6078032773443505
],
[
0.8966135566450006,
1.0049303271724375,
5.184644312344351
],
[
3.2518710566449993,
3.6525273457560696,
4.755105618209673
],
[
1.639339298755,
2.8998169814034016,
6.025935262533325
],
[
3.994596798755,
1.757640691525106,
3.9138146680206987
],
[
3.071175701245,
1.757640691525106,
0.3369736330206981
],
[
0.7159182012449997,
2.8998169814034016,
2.4490942275333247
],
[
2.3552575,
0,
3.576841035
],
[
0,
0,
0
]
] |
[
[
4.710515,
0,
2.8843585585427973e-16
],
[
-2.8518703156580887e-16,
4.6574576729285075,
-0.790773174445978
],
[
0,
0,
7.15368207
]
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
76,
76
] |
[
1,
1,
1
] | -0.363893
| 0.8439
| 0.016144
| 14
| 14
|
[
"Os",
"P"
] |
mp-756567
|
mp-756567
|
Li2TiFe2O5
|
# generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12821101
_cell_length_b 7.98030447
_cell_length_c 5.13756558
_cell_angle_alpha 108.76944138
_cell_angle_beta 71.93561894
_cell_angle_gamma 95.71991401
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFe2O5
_chemical_formula_sum 'Li4 Ti2 Fe4 O10'
_cell_volume 189.25966593
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00019000 0.60136700 0.80079400 1
Li Li1 1 0.50021200 0.59857700 0.29941600 1
Li Li2 1 0.99858000 0.99471500 0.00101300 1
Li Li3 1 0.49860600 0.20535100 0.10630300 1
Ti Ti4 1 0.50052900 0.80645200 0.89860500 1
Ti Ti5 1 0.00055800 0.39336800 0.19200300 1
Fe Fe6 1 0.50227800 0.40665600 0.70300300 1
Fe Fe7 1 0.49725300 0.00683300 0.50579900 1
Fe Fe8 1 0.00223500 0.79334800 0.39641000 1
Fe Fe9 1 0.99720900 0.19313900 0.59912100 1
O O10 1 0.24977700 0.59840700 0.05030700 1
O O11 1 0.74976600 0.60163200 0.55191000 1
O O12 1 0.22863900 0.39453400 0.43910000 1
O O13 1 0.72866800 0.80540500 0.14438200 1
O O14 1 0.26441900 0.79865700 0.66423400 1
O O15 1 0.76443600 0.40140800 0.96554300 1
O O16 1 0.76459900 0.21580800 0.33588400 1
O O17 1 0.26470200 0.98421700 0.22018800 1
O O18 1 0.24373900 0.21074500 0.86840700 1
O O19 1 0.74360700 0.98938000 0.75757400 1
|
# generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13756558
_cell_length_b 15.11183994
_cell_length_c 5.12821101
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.06438106
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFe2O5
_chemical_formula_sum 'Li8 Ti4 Fe8 O20'
_cell_volume 378.51933817
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24924150 0.25000000 1.0
Li Li1 1 0.00000000 0.25075850 0.75000000 1.0
Li Li2 1 0.50000000 0.05256750 0.25000000 1.0
Li Li3 1 0.00000000 0.44743250 0.75000000 1.0
Li Li4 1 0.00000000 0.74924150 0.25000000 1.0
Li Li5 1 0.50000000 0.75075850 0.75000000 1.0
Li Li6 1 0.00000000 0.55256750 0.25000000 1.0
Li Li7 1 0.50000000 0.94743250 0.75000000 1.0
Ti Ti8 1 0.50000000 0.14669900 0.75000000 1.0
Ti Ti9 1 0.00000000 0.35330100 0.25000000 1.0
Ti Ti10 1 0.00000000 0.64669900 0.75000000 1.0
Ti Ti11 1 0.50000000 0.85330100 0.25000000 1.0
Fe Fe12 1 0.50000000 0.34659700 0.75000000 1.0
Fe Fe13 1 0.50000000 0.54650850 0.75000000 1.0
Fe Fe14 1 0.00000000 0.15340300 0.25000000 1.0
Fe Fe15 1 0.50000000 0.45349150 0.25000000 1.0
Fe Fe16 1 0.00000000 0.84659700 0.75000000 1.0
Fe Fe17 1 0.00000000 0.04650850 0.75000000 1.0
Fe Fe18 1 0.50000000 0.65340300 0.25000000 1.0
Fe Fe19 1 0.00000000 0.95349150 0.25000000 1.0
O O20 1 0.75000000 0.25000000 0.00000000 1.0
O O21 1 0.25000000 0.25000000 0.50000000 1.0
O O22 1 0.24645400 0.35265800 0.02189000 1.0
O O23 1 0.74645400 0.14734200 0.52189000 1.0
O O24 1 0.25354600 0.14734200 0.97811000 1.0
O O25 1 0.75354600 0.35265800 0.47811000 1.0
O O26 1 0.23260100 0.44202100 0.48593000 1.0
O O27 1 0.73260100 0.05797900 0.98593000 1.0
O O28 1 0.76739900 0.44202100 0.01407000 1.0
O O29 1 0.26739900 0.05797900 0.51407000 1.0
O O30 1 0.25000000 0.75000000 0.00000000 1.0
O O31 1 0.75000000 0.75000000 0.50000000 1.0
O O32 1 0.74645400 0.85265800 0.02189000 1.0
O O33 1 0.24645400 0.64734200 0.52189000 1.0
O O34 1 0.75354600 0.64734200 0.97811000 1.0
O O35 1 0.25354600 0.85265800 0.47811000 1.0
O O36 1 0.73260100 0.94202100 0.48593000 1.0
O O37 1 0.23260100 0.55797900 0.98593000 1.0
O O38 1 0.26739900 0.94202100 0.01407000 1.0
O O39 1 0.76739900 0.55797900 0.51407000 1.0
|
[
[
1.1504914956257788,
3.721870770255835,
4.50507594279392
],
[
2.982225577708844,
1.3916034068024,
3.9540939079368567
],
[
5.096885931804172,
0.004708146027903372,
0.5542308725376894
],
[
2.6968212585234843,
0.49406717394299404,
6.7721075528299775
],
[
3.8439656171823087,
4.176469458444674,
3.285849688806593
],
[
0.27846333273896773,
0.892377257448771,
5.158787078248209
],
[
3.5721078771538988,
3.2673650365788993,
6.153894211574221
],
[
3.2633849637063093,
2.3508149583096665,
9.01604375601203
],
[
0.5804422279895781,
1.842404903179988,
2.3055804839986695
],
[
5.948460900025827,
2.7845500063018034,
7.939063268318453
],
[
1.3467460819195631,
0.2338131315160455,
3.415657821342774
],
[
4.618068706794855,
2.5651262332283933,
4.474652163327027
],
[
1.7969893922923883,
2.04081630883765,
5.674523543334174
],
[
3.925415029462527,
0.6710479168813427,
2.1640271813679317
],
[
2.302738049343971,
3.087177362979885,
2.8399479209681338
],
[
5.286685964344023,
4.487578914333936,
6.763761628139666
],
[
4.383656202405919,
1.5610966638069352,
7.204120945222471
],
[
1.6667639443956852,
1.023373403348541,
0.6252294854478786
],
[
2.490300479804401,
4.036117440921833,
7.858606651715403
],
[
4.881867415970295,
3.520996070032735,
1.7171335305453956
]
] |
[
[
5.102677595006131,
0,
0.5111061773327258
],
[
1.435477771914784,
4.647725595166591,
1.6530669820587027
],
[
0,
0,
7.98030447
]
] |
[
3,
3,
3,
3,
22,
22,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.331046
| 1.6386
| 0.050737
| 15
| 15
|
[
"Fe",
"Li",
"O",
"Ti"
] |
mp-1215634
|
mp-1215634
|
Zr2Te3
|
# generated using pymatgen
data_Zr2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89891633
_cell_length_b 7.89891633
_cell_length_c 7.89891615
_cell_angle_alpha 52.54167002
_cell_angle_beta 52.54167002
_cell_angle_gamma 52.54166568
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Te3
_chemical_formula_sum 'Zr4 Te6'
_cell_volume 287.47849374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1
Zr Zr1 1 0.16040700 0.16040700 0.16040700 1
Zr Zr2 1 0.83959300 0.83959300 0.83959300 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
Te Te4 1 0.57248700 0.26866400 0.92363900 1
Te Te5 1 0.92363900 0.57248700 0.26866400 1
Te Te6 1 0.26866400 0.92363900 0.57248700 1
Te Te7 1 0.73133600 0.07636100 0.42751300 1
Te Te8 1 0.07636100 0.42751300 0.73133600 1
Te Te9 1 0.42751300 0.73133600 0.07636100 1
|
# generated using pymatgen
data_Zr2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99235422
_cell_length_b 6.99235422
_cell_length_c 20.36803496
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Te3
_chemical_formula_sum 'Zr12 Te18'
_cell_volume 862.43546167
_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
Zr Zr0 1 0.33333333 0.66666667 0.16666667 1.0
Zr Zr1 1 0.66666667 0.33333333 0.17292633 1.0
Zr Zr2 1 0.00000000 0.00000000 0.16040700 1.0
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr4 1 1.00000000 0.00000000 0.50000000 1.0
Zr Zr5 1 0.33333333 0.66666667 0.50625967 1.0
Zr Zr6 1 0.66666667 0.33333333 0.49374033 1.0
Zr Zr7 1 0.66666667 0.33333333 0.33333333 1.0
Zr Zr8 1 0.66666667 0.33333333 0.83333333 1.0
Zr Zr9 1 0.00000000 0.00000000 0.83959300 1.0
Zr Zr10 1 0.33333333 0.66666667 0.82707367 1.0
Zr Zr11 1 0.33333333 0.66666667 0.66666667 1.0
Te Te12 1 0.65293267 0.00204233 0.07840333 1.0
Te Te13 1 0.34910967 0.34706733 0.07840333 1.0
Te Te14 1 0.99795767 0.65089033 0.07840333 1.0
Te Te15 1 0.66870900 0.68244300 0.25493000 1.0
Te Te16 1 0.31755700 0.98626600 0.25493000 1.0
Te Te17 1 0.01373400 0.33129100 0.25493000 1.0
Te Te18 1 0.31959933 0.33537567 0.41173667 1.0
Te Te19 1 0.01577633 0.68040067 0.41173667 1.0
Te Te20 1 0.66462433 0.98422367 0.41173667 1.0
Te Te21 1 0.33537567 0.01577633 0.58826333 1.0
Te Te22 1 0.98422367 0.31959933 0.58826333 1.0
Te Te23 1 0.68040067 0.66462433 0.58826333 1.0
Te Te24 1 0.98626600 0.66870900 0.74507000 1.0
Te Te25 1 0.68244300 0.01373400 0.74507000 1.0
Te Te26 1 0.33129100 0.31755700 0.74507000 1.0
Te Te27 1 0.00204233 0.34910967 0.92159667 1.0
Te Te28 1 0.65089033 0.65293267 0.92159667 1.0
Te Te29 1 0.34706733 0.99795767 0.92159667 1.0
|
[
[
4.320684461724383,
2.902227898008474,
7.0443774935398835
],
[
1.3861360649036463,
0.9310753408716906,
5.090685299720304
],
[
7.25523285854512,
4.873380455145258,
8.998069687359461
],
[
0,
0,
0
],
[
3.0420625269906405,
3.3229754852943545,
4.461198631465741
],
[
5.779737658880032,
5.361221746977298,
6.488293477623901
],
[
6.428401276542476,
1.5594483119810976,
5.54798577512486
],
[
2.2129676469062907,
4.245007484035851,
8.54076921195491
],
[
2.8616312645687336,
0.4432340490396501,
7.600461509455864
],
[
5.599306396458126,
2.4814803107225933,
9.627556355614026
]
] |
[
[
6.270127159193918,
0,
3.0949194185398836
],
[
2.3712417642548487,
5.804455796016948,
3.0949194185398836
],
[
0,
0,
7.89891615
]
] |
[
40,
40,
40,
40,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.154343
| 0
| 0
| 148
| 148
|
[
"Te",
"Zr"
] |
mp-12815
|
mp-12815
|
Na2LiAu3
|
# generated using pymatgen
data_Na2LiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61838513
_cell_length_b 5.61838513
_cell_length_c 8.83478800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998976
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LiAu3
_chemical_formula_sum 'Na4 Li2 Au6'
_cell_volume 241.51817655
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66666700 0.33333300 0.06843600 1
Na Na1 1 0.33333300 0.66666700 0.93156400 1
Na Na2 1 0.33333300 0.66666700 0.56843600 1
Na Na3 1 0.66666700 0.33333300 0.43156400 1
Li Li4 1 0.00000000 0.00000000 0.00000000 1
Li Li5 1 0.00000000 0.00000000 0.50000000 1
Au Au6 1 0.83216400 0.66432700 0.75000000 1
Au Au7 1 0.16783600 0.83216400 0.25000000 1
Au Au8 1 0.66432700 0.83216400 0.25000000 1
Au Au9 1 0.33567300 0.16783600 0.75000000 1
Au Au10 1 0.83216400 0.16783600 0.75000000 1
Au Au11 1 0.16783600 0.33567300 0.25000000 1
|
# generated using pymatgen
data_Na2LiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61838513
_cell_length_b 5.61838513
_cell_length_c 8.83478800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LiAu3
_chemical_formula_sum 'Na4 Li2 Au6'
_cell_volume 241.51815160
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66666667 0.33333333 0.06843600 1.0
Na Na1 1 0.33333333 0.66666667 0.93156400 1.0
Na Na2 1 0.33333333 0.66666667 0.56843600 1.0
Na Na3 1 0.66666667 0.33333333 0.43156400 1.0
Li Li4 1 0.00000000 0.00000000 0.00000000 1.0
Li Li5 1 0.00000000 0.00000000 0.50000000 1.0
Au Au6 1 0.83216350 0.66432700 0.75000000 1.0
Au Au7 1 0.16783650 0.83216350 0.25000000 1.0
Au Au8 1 0.66432700 0.83216350 0.25000000 1.0
Au Au9 1 0.33567300 0.16783650 0.75000000 1.0
Au Au10 1 0.83216350 0.16783650 0.75000000 1.0
Au Au11 1 0.16783650 0.33567300 0.25000000 1.0
|
[
[
4.5821176484218185e-16,
3.2437759998619073,
8.230170448432
],
[
2.80919299979992,
1.6218879999309532,
0.6046175515680007
],
[
2.80919299979992,
1.6218879999309532,
3.8127764484320004
],
[
4.5821176484218185e-16,
3.2437759998619073,
5.022011551568
],
[
0,
0,
0
],
[
0,
0,
4.417394
],
[
-1.3947390416636603,
4.049025551059628,
2.2086969999999995
],
[
2.809192999799921,
3.232396833654391,
6.6260910000000015
],
[
1.4144539581362578,
0.8166384487332343,
6.626091000000001
],
[
1.3947390416636625,
4.049025551059626,
2.2086970000000012
],
[
3.0644256849607207e-16,
1.6332671661384695,
2.2086970000000004
],
[
4.203932041463582,
0.8166384487332341,
6.6260910000000015
]
] |
[
[
5.618385999599838,
0,
1.5915592211366856e-15
],
[
-2.8091929997999174,
4.865663999792861,
3.440268682915793e-16
],
[
0,
0,
8.834788
]
] |
[
11,
11,
11,
11,
3,
3,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.434899
| 0
| 0
| 194
| 194
|
[
"Au",
"Li",
"Na"
] |
mp-15649
|
mp-15649
|
As2Ir
|
# generated using pymatgen
data_As2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15188200
_cell_length_b 6.14348200
_cell_length_c 6.24867269
_cell_angle_alpha 66.97179641
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As2Ir
_chemical_formula_sum 'As8 Ir4'
_cell_volume 217.34299131
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.12689900 0.84599500 0.87487100 1
As As1 1 0.62689900 0.15400500 0.62512900 1
As As2 1 0.87310100 0.15400500 0.12512900 1
As As3 1 0.37310100 0.84599500 0.37487100 1
As As4 1 0.62965300 0.66152100 0.18453100 1
As As5 1 0.12965300 0.33847900 0.31546900 1
As As6 1 0.37034700 0.33847900 0.81546900 1
As As7 1 0.87034700 0.66152100 0.68453100 1
Ir Ir8 1 0.50004100 0.72760800 0.79212500 1
Ir Ir9 1 0.00004100 0.27239200 0.70787500 1
Ir Ir10 1 0.49995900 0.27239200 0.20787500 1
Ir Ir11 1 0.99995900 0.72760800 0.29212500 1
|
# generated using pymatgen
data_As2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14348200
_cell_length_b 6.15188200
_cell_length_c 6.24867269
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.02820359
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As2Ir
_chemical_formula_sum 'As8 Ir4'
_cell_volume 217.34299129
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.84599500 0.87310100 0.12512900 1.0
As As1 1 0.15400500 0.37310100 0.37487100 1.0
As As2 1 0.15400500 0.12689900 0.87487100 1.0
As As3 1 0.84599500 0.62689900 0.62512900 1.0
As As4 1 0.66152100 0.37034700 0.81546900 1.0
As As5 1 0.33847900 0.87034700 0.68453100 1.0
As As6 1 0.33847900 0.62965300 0.18453100 1.0
As As7 1 0.66152100 0.12965300 0.31546900 1.0
Ir Ir8 1 0.72760800 0.49995900 0.20787500 1.0
Ir Ir9 1 0.27239200 0.99995900 0.29212500 1.0
Ir Ir10 1 0.27239200 0.50004100 0.79212500 1.0
Ir Ir11 1 0.72760800 0.00004100 0.70787500 1.0
|
[
[
4.783190336665696,
0.7806676739180001,
-1.2512329907852804
],
[
0.8707323657919968,
3.8566086739179997,
1.9723362719819597
],
[
0.8707323657919966,
5.371214326082,
5.09667261698196
],
[
4.783190336665696,
2.2952733260819995,
1.8731033542147197
],
[
3.7401886000525155,
3.873550956945999,
3.505809730241374
],
[
1.9137341024051775,
0.7976099569459999,
3.463966240955306
],
[
1.9137341024051773,
2.2783310430539996,
0.33962989595530607
],
[
3.7401886000525155,
5.3542720430539985,
0.3814733852413739
],
[
4.113839389689837,
3.076193227161999,
-0.44966876765405533
],
[
1.540083312767856,
0.00025222716199999994,
1.1707720488507358
],
[
1.5400833127678557,
3.075688772838,
4.295108393850736
],
[
4.113839389689837,
6.151629772838,
2.6746675773459443
]
] |
[
[
5.653922702457693,
0,
-2.40323306380332
],
[
-3.7669413000161086e-16,
6.151882,
3.7669413000161086e-16
],
[
0,
0,
6.24867269
]
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.482704
| 1.1531
| 0
| 14
| 14
|
[
"As",
"Ir"
] |
mp-547244
|
mp-547244
|
SrBiClO2
|
# generated using pymatgen
data_SrBiClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98754986
_cell_length_b 6.98754986
_cell_length_c 5.68054400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.02014263
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBiClO2
_chemical_formula_sum 'Sr2 Bi2 Cl2 O4'
_cell_volume 209.26030887
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89202200 0.10797800 0.75000000 1
Sr Sr1 1 0.10797800 0.89202200 0.25000000 1
Bi Bi2 1 0.41928800 0.58071200 0.25000000 1
Bi Bi3 1 0.58071200 0.41928800 0.75000000 1
Cl Cl4 1 0.75561500 0.24438500 0.25000000 1
Cl Cl5 1 0.24438500 0.75561500 0.75000000 1
O O6 1 0.73541900 0.73541900 0.00000000 1
O O7 1 0.73541900 0.73541900 0.50000000 1
O O8 1 0.26458100 0.26458100 0.50000000 1
O O9 1 0.26458100 0.26458100 0.00000000 1
|
# generated using pymatgen
data_SrBiClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79314400
_cell_length_b 12.71781800
_cell_length_c 5.68054400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBiClO2
_chemical_formula_sum 'Sr4 Bi4 Cl4 O8'
_cell_volume 418.52061793
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10797800 0.25000000 1.0
Sr Sr1 1 0.50000000 0.39202200 0.75000000 1.0
Sr Sr2 1 0.50000000 0.60797800 0.25000000 1.0
Sr Sr3 1 0.00000000 0.89202200 0.75000000 1.0
Bi Bi4 1 0.50000000 0.08071200 0.75000000 1.0
Bi Bi5 1 0.00000000 0.41928800 0.25000000 1.0
Bi Bi6 1 0.00000000 0.58071200 0.75000000 1.0
Bi Bi7 1 0.50000000 0.91928800 0.25000000 1.0
Cl Cl8 1 0.00000000 0.24438500 0.75000000 1.0
Cl Cl9 1 0.50000000 0.25561500 0.25000000 1.0
Cl Cl10 1 0.50000000 0.74438500 0.75000000 1.0
Cl Cl11 1 0.00000000 0.75561500 0.25000000 1.0
O O12 1 0.26458100 0.00000000 0.00000000 1.0
O O13 1 0.26458100 0.00000000 0.50000000 1.0
O O14 1 0.73541900 0.00000000 0.50000000 1.0
O O15 1 0.73541900 0.00000000 0.00000000 1.0
O O16 1 0.76458100 0.50000000 0.00000000 1.0
O O17 1 0.76458100 0.50000000 0.50000000 1.0
O O18 1 0.23541900 0.50000000 0.50000000 1.0
O O19 1 0.23541900 0.50000000 0.00000000 1.0
|
[
[
1.4201359999999996,
0.5692555759969734,
1.2496994397784855
],
[
4.260408000000002,
4.702703304487693,
3.3363994043879677
],
[
4.260408000000001,
3.0614897854040115,
-0.26659317370609004
],
[
1.4201360000000003,
2.2104690950806547,
4.852692017872543
],
[
4.260408000000001,
1.2883876710072444,
2.8284261385677176
],
[
1.420136000000001,
3.983571209477421,
1.7576727055987351
],
[
5.340317919462165e-16,
1.3948601525575133,
6.352171548779744
],
[
2.8402720000000006,
1.3948601525575133,
6.352171548779744
],
[
2.840272000000001,
3.877098727927153,
5.221477155386708
],
[
1.484373883239139e-15,
3.877098727927153,
5.221477155386708
]
] |
[
[
5.680544,
0,
3.4783300135078514e-16
],
[
2.0184056751853555e-15,
5.271958880484666,
-2.401451015833546
],
[
0,
0,
6.987549859999999
]
] |
[
38,
38,
83,
83,
17,
17,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.417174
| 3.3085
| 0
| 63
| 63
|
[
"Sr",
"Bi",
"Cl",
"O"
] |
mp-7116
|
mp-7116
|
Nb3CoS6
|
# generated using pymatgen
data_Nb3CoS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81605579
_cell_length_b 5.81605579
_cell_length_c 11.81201500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999758
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3CoS6
_chemical_formula_sum 'Nb6 Co2 S12'
_cell_volume 346.02841167
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.99722700 1
Nb Nb1 1 0.66666700 0.33333300 0.49722700 1
Nb Nb2 1 0.33333300 0.66666700 0.50277300 1
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1
Nb Nb4 1 0.66666700 0.33333300 0.00277300 1
Nb Nb5 1 0.00000000 0.00000000 0.50000000 1
Co Co6 1 0.66666700 0.33333300 0.75000000 1
Co Co7 1 0.33333300 0.66666700 0.25000000 1
S S8 1 0.00274800 0.66806700 0.13287300 1
S S9 1 0.66806700 0.66531900 0.63287300 1
S S10 1 0.00274800 0.33468100 0.36712700 1
S S11 1 0.33193300 0.33468100 0.13287300 1
S S12 1 0.33468100 0.00274800 0.63287300 1
S S13 1 0.33468100 0.33193300 0.86712700 1
S S14 1 0.66531900 0.66806700 0.36712700 1
S S15 1 0.99725200 0.66531900 0.86712700 1
S S16 1 0.66806700 0.00274800 0.86712700 1
S S17 1 0.33193300 0.99725200 0.36712700 1
S S18 1 0.66531900 0.99725200 0.13287300 1
S S19 1 0.99725200 0.33193300 0.63287300 1
|
# generated using pymatgen
data_Nb3CoS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81605579
_cell_length_b 5.81605579
_cell_length_c 11.81201500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3CoS6
_chemical_formula_sum 'Nb6 Co2 S12'
_cell_volume 346.02840357
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.99722700 1.0
Nb Nb1 1 0.66666667 0.33333333 0.49722700 1.0
Nb Nb2 1 0.33333333 0.66666667 0.50277300 1.0
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb4 1 0.66666667 0.33333333 0.00277300 1.0
Nb Nb5 1 0.00000000 0.00000000 0.50000000 1.0
Co Co6 1 0.66666667 0.33333333 0.75000000 1.0
Co Co7 1 0.33333333 0.66666667 0.25000000 1.0
S S8 1 0.00274800 0.66806700 0.13287300 1.0
S S9 1 0.66806700 0.66531900 0.63287300 1.0
S S10 1 0.00274800 0.33468100 0.36712700 1.0
S S11 1 0.33193300 0.33468100 0.13287300 1.0
S S12 1 0.33468100 0.00274800 0.63287300 1.0
S S13 1 0.33468100 0.33193300 0.86712700 1.0
S S14 1 0.66531900 0.66806700 0.36712700 1.0
S S15 1 0.99725200 0.66531900 0.86712700 1.0
S S16 1 0.66806700 0.00274800 0.86712700 1.0
S S17 1 0.33193300 0.99725200 0.36712700 1.0
S S18 1 0.66531900 0.99725200 0.13287300 1.0
S S19 1 0.99725200 0.33193300 0.63287300 1.0
|
[
[
2.9080280013706776,
1.6789506675181434,
0.032754717595000205
],
[
-8.073562560251772e-16,
3.357901335036287,
5.938762217595001
],
[
2.9080280013706776,
1.6789506675181434,
5.873252782405001
],
[
0,
0,
0
],
[
-8.073562560251772e-16,
3.357901335036287,
11.779260282405001
],
[
0,
0,
5.9060075
],
[
-8.073562560251772e-16,
3.357901335036287,
2.953003750000001
],
[
2.9080280013706776,
1.6789506675181434,
8.859011250000002
],
[
3.8653071990018835,
3.351113337487511,
10.242517130905002
],
[
-0.9694958232649662,
5.023010733251411,
4.336509630905001
],
[
4.83480302226685,
1.6718973957638998,
7.475505369095003
],
[
3.8775238246356434,
0.013841269303019798,
10.242517130905002
],
[
1.926775020896171,
3.3649546067905303,
4.3365096309050015
],
[
0.9694958232649639,
5.02301073325141,
1.5694978690950017
],
[
1.938532178105713,
0.013841269303019321,
7.475505369095001
],
[
-1.9267750208961734,
3.3649546067905303,
1.5694978690950006
],
[
0.9572791976312065,
1.6857386650669193,
1.569497869095001
],
[
1.9507488037394702,
3.3511133374875115,
7.475505369095002
],
[
0.9812529804745056,
1.6718973957638998,
10.242517130905002
],
[
-0.9572791976312068,
1.6857386650669193,
4.336509630905
]
] |
[
[
5.816056002741357,
0,
1.6475545757215092e-15
],
[
-2.90802800137068,
5.03685200255443,
3.561307053442965e-16
],
[
0,
0,
11.812015
]
] |
[
41,
41,
41,
41,
41,
41,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.292863
| 0
| 0
| 182
| 182
|
[
"Co",
"Nb",
"S"
] |
mp-1209350
|
mp-1209350
|
Rb3YV2O8
|
# generated using pymatgen
data_Rb3YV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08180557
_cell_length_b 6.08180557
_cell_length_c 7.99080900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999532
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3YV2O8
_chemical_formula_sum 'Rb3 Y1 V2 O8'
_cell_volume 255.96846629
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.33333300 0.66666700 0.70145500 1
Rb Rb1 1 0.66666700 0.33333300 0.29854500 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Y Y3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.33333300 0.66666700 0.25531500 1
V V5 1 0.66666700 0.33333300 0.74468500 1
O O6 1 0.33333300 0.66666700 0.04477400 1
O O7 1 0.66666700 0.33333300 0.95522600 1
O O8 1 0.17547700 0.82452300 0.33143000 1
O O9 1 0.82452300 0.17547700 0.66857000 1
O O10 1 0.17547700 0.35095400 0.33143000 1
O O11 1 0.82452300 0.64904600 0.66857000 1
O O12 1 0.64904600 0.82452300 0.33143000 1
O O13 1 0.35095400 0.17547700 0.66857000 1
|
# generated using pymatgen
data_Rb3YV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08180557
_cell_length_b 6.08180557
_cell_length_c 7.99080900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3YV2O8
_chemical_formula_sum 'Rb3 Y1 V2 O8'
_cell_volume 255.96845424
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.33333333 0.66666667 0.70145500 1.0
Rb Rb1 1 0.66666667 0.33333333 0.29854500 1.0
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1.0
Y Y3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.33333333 0.66666667 0.25531500 1.0
V V5 1 0.66666667 0.33333333 0.74468500 1.0
O O6 1 0.33333333 0.66666667 0.04477400 1.0
O O7 1 0.66666667 0.33333333 0.95522600 1.0
O O8 1 0.17547700 0.82452300 0.33143000 1.0
O O9 1 0.82452300 0.17547700 0.66857000 1.0
O O10 1 0.17547700 0.35095400 0.33143000 1.0
O O11 1 0.82452300 0.64904600 0.66857000 1.0
O O12 1 0.64904600 0.82452300 0.33143000 1.0
O O13 1 0.35095400 0.17547700 0.66857000 1.0
|
[
[
3.0409030001079107,
1.7556660001016935,
2.385616072905001
],
[
4.0859549077909234e-16,
3.511332000203387,
5.6051929270950005
],
[
0,
0,
0
],
[
0,
0,
3.9954045
],
[
3.0409030001079107,
1.7556660001016935,
5.950635600165001
],
[
4.0859549077909234e-16,
3.511332000203387,
2.0401733998350005
],
[
3.0409030001079107,
1.7556660001016935,
7.633028517834001
],
[
4.0859549077909234e-16,
3.511332000203387,
0.35778048216600067
],
[
3.0409030001079107,
3.4185239841060118,
5.342415173130001
],
[
1.0741476342194678e-15,
1.8484740161990685,
2.6483938268700005
],
[
4.480980392966014,
0.9242370080995347,
5.342415173130001
],
[
-1.4400773928581037,
4.3427609922055455,
2.6483938268700005
],
[
1.6008256072498077,
0.9242370080995347,
5.34241517313
],
[
1.4400773928581032,
4.3427609922055455,
2.6483938268700014
]
] |
[
[
6.081806000215822,
0,
1.722835423108581e-15
],
[
-3.040903000107911,
5.2669980003050805,
3.724031862168522e-16
],
[
0,
0,
7.990809
]
] |
[
37,
37,
37,
39,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.712661
| 3.3838
| 0
| 164
| 164
|
[
"O",
"Rb",
"V",
"Y"
] |
mp-1025433
|
mp-1025433
|
HoGa2Ni
|
# generated using pymatgen
data_HoGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45900640
_cell_length_b 5.45900640
_cell_length_c 6.64266300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.71094078
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGa2Ni
_chemical_formula_sum 'Ho2 Ga4 Ni2'
_cell_volume 138.22868139
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57196700 0.42803300 0.25000000 1
Ho Ho1 1 0.42803300 0.57196700 0.75000000 1
Ga Ga2 1 0.85578000 0.14422000 0.44572500 1
Ga Ga3 1 0.14422000 0.85578000 0.55427500 1
Ga Ga4 1 0.85578000 0.14422000 0.05427500 1
Ga Ga5 1 0.14422000 0.85578000 0.94572500 1
Ni Ni6 1 0.29061000 0.70939000 0.25000000 1
Ni Ni7 1 0.70939000 0.29061000 0.75000000 1
|
# generated using pymatgen
data_HoGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11548200
_cell_length_b 10.11265600
_cell_length_c 6.64266300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGa2Ni
_chemical_formula_sum 'Ho4 Ga8 Ni4'
_cell_volume 276.45736287
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42803300 0.75000000 1.0
Ho Ho1 1 0.50000000 0.07196700 0.25000000 1.0
Ho Ho2 1 0.50000000 0.92803300 0.75000000 1.0
Ho Ho3 1 0.00000000 0.57196700 0.25000000 1.0
Ga Ga4 1 0.00000000 0.14422000 0.94572500 1.0
Ga Ga5 1 0.50000000 0.35578000 0.05427500 1.0
Ga Ga6 1 0.00000000 0.14422000 0.55427500 1.0
Ga Ga7 1 0.50000000 0.35578000 0.44572500 1.0
Ga Ga8 1 0.50000000 0.64422000 0.94572500 1.0
Ga Ga9 1 0.00000000 0.85578000 0.05427500 1.0
Ga Ga10 1 0.50000000 0.64422000 0.55427500 1.0
Ga Ga11 1 0.00000000 0.85578000 0.44572500 1.0
Ni Ni12 1 0.50000000 0.20939000 0.75000000 1.0
Ni Ni13 1 0.00000000 0.29061000 0.25000000 1.0
Ni Ni14 1 0.00000000 0.70939000 0.75000000 1.0
Ni Ni15 1 0.50000000 0.79061000 0.25000000 1.0
|
[
[
6.832719380039075e-16,
4.328550486239232,
4.981997250000001
],
[
2.0577410003867778,
0.7277775144514061,
1.6606657500000006
],
[
2.2030767525272692e-16,
1.4584472485192068,
3.681862034325
],
[
2.0577410003867778,
3.5978807521714304,
2.960800965675001
],
[
2.2030767525272692e-16,
1.4584472485192068,
6.282132465675001
],
[
2.0577410003867778,
3.5978807521714304,
0.3605305343250002
],
[
2.0577410003867773,
2.1174890401292257,
4.981997250000001
],
[
5.597519145524225e-16,
2.938838960561413,
1.6606657500000004
]
] |
[
[
4.115482000773555,
0,
1.1658211678976353e-15
],
[
-2.0577410003867764,
5.056328000690638,
3.342677357142458e-16
],
[
0,
0,
6.642663
]
] |
[
67,
67,
31,
31,
31,
31,
28,
28
] |
[
1,
1,
1
] | -0.654052
| 0
| 0
| 63
| 63
|
[
"Ga",
"Ho",
"Ni"
] |
mp-8320
|
mp-8320
|
SmScSi
|
# generated using pymatgen
data_SmScSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42317297
_cell_length_b 8.42317297
_cell_length_c 8.42317297
_cell_angle_alpha 150.69219922
_cell_angle_beta 150.69219922
_cell_angle_gamma 41.92626979
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmScSi
_chemical_formula_sum 'Sm2 Sc2 Si2'
_cell_volume 142.86211625
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32293500 0.32293500 0.00000000 1
Sm Sm1 1 0.67706500 0.67706500 0.00000000 1
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1
Sc Sc3 1 0.00000000 0.50000000 0.50000000 1
Si Si4 1 0.87597800 0.87597800 0.00000000 1
Si Si5 1 0.12402200 0.12402200 0.00000000 1
|
# generated using pymatgen
data_SmScSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26178200
_cell_length_b 4.26178200
_cell_length_c 15.73130001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmScSi
_chemical_formula_sum 'Sm4 Sc4 Si4'
_cell_volume 285.72423288
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67706500 1.0
Sm Sm1 1 0.50000000 0.50000000 0.82293500 1.0
Sm Sm2 1 0.50000000 0.50000000 0.17706500 1.0
Sm Sm3 1 0.00000000 0.00000000 0.32293500 1.0
Sc Sc4 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc6 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.00000000 0.50000000 1.0
Si Si8 1 0.50000000 0.50000000 0.62402200 1.0
Si Si9 1 0.00000000 0.00000000 0.87597800 1.0
Si Si10 1 0.00000000 0.00000000 0.12402200 1.0
Si Si11 1 0.50000000 0.50000000 0.37597800 1.0
|
[
[
1.24046899899915,
1.3283943398837466,
4.743933897859836
],
[
2.600765302018547,
2.7851094298647987,
1.522951186732687
],
[
2.06157654917343,
1.6862891506822914e-17,
-0.5390719713073143
],
[
3.9821936996822784,
2.0567518848742723,
-1.617215914011054
],
[
3.3648367405368806,
3.603338805216791,
4.444994704545847
],
[
0.4763975604808168,
0.510164964531754,
1.8218903800466733
]
] |
[
[
4.12315309834686,
0,
-1.0781439426146286
],
[
-0.2819187973291628,
4.113503769748545,
-1.0781439427928508
],
[
0,
0,
8.42317297
]
] |
[
62,
62,
21,
21,
14,
14
] |
[
1,
1,
1
] | -0.604898
| 0
| 0.013837
| 139
| 139
|
[
"Sm",
"Sc",
"Si"
] |
mp-756626
|
mp-756626
|
Li4Mn(TeO4)3
|
# generated using pymatgen
data_Li4Mn(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20019000
_cell_length_b 5.48608030
_cell_length_c 7.64033171
_cell_angle_alpha 85.86238975
_cell_angle_beta 89.73653992
_cell_angle_gamma 89.84414629
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn(TeO4)3
_chemical_formula_sum 'Li4 Mn1 Te3 O12'
_cell_volume 217.39739798
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99293100 0.50949900 0.22353200 1
Li Li1 1 0.50437900 0.98667500 0.77086500 1
Li Li2 1 0.00646000 0.52009100 0.77232200 1
Li Li3 1 0.49764400 0.98197000 0.22503400 1
Mn Mn4 1 0.00156400 0.93804400 0.96406000 1
Te Te5 1 0.00217500 0.92295000 0.46236100 1
Te Te6 1 0.49764200 0.42433700 0.96176600 1
Te Te7 1 0.49953600 0.42065000 0.46421400 1
O O8 1 0.87272800 0.90044700 0.69088100 1
O O9 1 0.80444300 0.22632800 0.37956100 1
O O10 1 0.63924500 0.40421600 0.69903000 1
O O11 1 0.36544600 0.39640200 0.22136800 1
O O12 1 0.80474300 0.59605700 0.00625000 1
O O13 1 0.30970400 0.71520600 0.89514900 1
O O14 1 0.69245500 0.71673600 0.37868900 1
O O15 1 0.12642800 0.89194900 0.23263800 1
O O16 1 0.66473300 0.11355200 0.00851600 1
O O17 1 0.32815400 0.09645700 0.52436700 1
O O18 1 0.20757200 0.24266400 0.88942400 1
O O19 1 0.18201800 0.59097400 0.52757500 1
|
# generated using pymatgen
data_Li4Mn(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20019000
_cell_length_b 5.48608030
_cell_length_c 7.64033171
_cell_angle_alpha 85.86238975
_cell_angle_beta 89.73653992
_cell_angle_gamma 89.84414629
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn(TeO4)3
_chemical_formula_sum 'Li4 Mn1 Te3 O12'
_cell_volume 217.39739817
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99293100 0.50949900 0.22353200 1.0
Li Li1 1 0.50437900 0.98667500 0.77086500 1.0
Li Li2 1 0.00646000 0.52009100 0.77232200 1.0
Li Li3 1 0.49764400 0.98197000 0.22503400 1.0
Mn Mn4 1 0.00156400 0.93804400 0.96406000 1.0
Te Te5 1 0.00217500 0.92295000 0.46236100 1.0
Te Te6 1 0.49764200 0.42433700 0.96176600 1.0
Te Te7 1 0.49953600 0.42065000 0.46421400 1.0
O O8 1 0.87272800 0.90044700 0.69088100 1.0
O O9 1 0.80444300 0.22632800 0.37956100 1.0
O O10 1 0.63924500 0.40421600 0.69903000 1.0
O O11 1 0.36544600 0.39640200 0.22136800 1.0
O O12 1 0.80474300 0.59605700 0.00625000 1.0
O O13 1 0.30970400 0.71520600 0.89514900 1.0
O O14 1 0.69245500 0.71673600 0.37868900 1.0
O O15 1 0.12642800 0.89194900 0.23263800 1.0
O O16 1 0.66473300 0.11355200 0.00851600 1.0
O O17 1 0.32815400 0.09645700 0.52436700 1.0
O O18 1 0.20757200 0.24266400 0.88942400 1.0
O O19 1 0.18201800 0.59097400 0.52757500 1.0
|
[
[
5.17005123965246,
2.787859247377206,
1.9332775816895773
],
[
2.6357673149184047,
5.398854606006889,
6.292282984706286
],
[
0.040407629426792484,
2.8458161916464175,
6.106819712963589
],
[
2.6006827558730876,
5.373109947511172,
2.1199296496045053
],
[
0.020424210364238936,
5.132757159183243,
7.73708398864591
],
[
0.023403716042665928,
5.050166324893262,
3.897977122722273
],
[
2.593365685259171,
2.321872720955883,
7.528077138743665
],
[
2.6031664301996846,
2.3016983201325645,
3.7252006696447433
],
[
4.550102004608814,
4.927035177150618,
5.655854678053865
],
[
4.186177797015668,
1.2384138295470417,
3.0087955203370753
],
[
3.329456759419612,
2.211775319554748,
5.516108362583824
],
[
1.9055626030584933,
2.1690189409180762,
1.8569722105979964
],
[
4.192582400021097,
3.2614843589760034,
0.3029336169781197
],
[
1.6198739683018462,
3.9134397925798905,
7.129742684904005
],
[
3.6102508964921523,
3.9218115943861496,
3.1935748086047155
],
[
0.6691298867956379,
4.880536110647618,
2.133517091099097
],
[
3.4581892278385915,
0.621329959937461,
0.12590752375170602
],
[
1.7077089856396361,
0.527790122108705,
4.052365353029262
],
[
1.0825820558408348,
1.3278005970679867,
6.8965121074038525
],
[
0.954261714580126,
3.2336713729752105,
4.2691271352262
]
] |
[
[
5.200135024039623,
0,
0.023911667788875657
],
[
0.013103009226263337,
5.471765886443753,
0.3958326074841778
],
[
0,
0,
7.64033171
]
] |
[
3,
3,
3,
3,
25,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.814009
| 0
| 0.064725
| 1
| 1
|
[
"Li",
"Mn",
"O",
"Te"
] |
mp-1225658
|
mp-1225658
|
Er2MnGa3
|
# generated using pymatgen
data_Er2MnGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65964590
_cell_length_b 5.65964590
_cell_length_c 7.06865653
_cell_angle_alpha 51.86495882
_cell_angle_beta 51.86495882
_cell_angle_gamma 45.37821715
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2MnGa3
_chemical_formula_sum 'Er2 Mn1 Ga3'
_cell_volume 119.73611258
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.45791300 0.45791300 0.79133700 1
Er Er1 1 0.54501400 0.54501400 0.20259000 1
Mn Mn2 1 0.83361800 0.83361800 0.61643000 1
Ga Ga3 1 0.15727200 0.15727200 0.38988600 1
Ga Ga4 1 0.16739200 0.16739200 0.78667300 1
Ga Ga5 1 0.83879100 0.83879100 0.21308300 1
|
# generated using pymatgen
data_Er2MnGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44330800
_cell_length_b 4.36619800
_cell_length_c 7.06865653
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.01416527
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2MnGa3
_chemical_formula_sum 'Er4 Mn2 Ga6'
_cell_volume 239.47222486
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.45791300 0.00000000 0.20866300 1.0
Er Er1 1 0.54501400 0.00000000 0.79741000 1.0
Er Er2 1 0.95791300 0.50000000 0.20866300 1.0
Er Er3 1 0.04501400 0.50000000 0.79741000 1.0
Mn Mn4 1 0.33361800 0.50000000 0.38357000 1.0
Mn Mn5 1 0.83361800 0.00000000 0.38357000 1.0
Ga Ga6 1 0.65727200 0.50000000 0.61011400 1.0
Ga Ga7 1 0.16739200 0.00000000 0.21332700 1.0
Ga Ga8 1 0.83879100 0.00000000 0.78691700 1.0
Ga Ga9 1 0.15727200 0.00000000 0.61011400 1.0
Ga Ga10 1 0.66739200 0.50000000 0.21332700 1.0
Ga Ga11 1 0.33879100 0.50000000 0.78691700 1.0
|
[
[
2.3836880813895633,
1.5224678692891582,
5.657909345464348
],
[
3.4943072513929243,
3.6776990828122926,
2.9744731386419296
],
[
4.675022674360645,
3.724240784734783,
5.830316358364149
],
[
1.1758122898484185,
1.5366768138104014,
2.8676899852873827
],
[
2.2843362492465413,
4.56756997677515,
5.897959500177526
],
[
3.584192668363634,
0.5684357662751988,
2.757295379713275
]
] |
[
[
4.034317324876816,
0,
1.6697211387001998
],
[
1.831468469500937,
5.19902836488954,
1.2835182194595813
],
[
0,
0,
5.708643352764799
]
] |
[
68,
68,
25,
31,
31,
31
] |
[
1,
1,
1
] | -0.473107
| 0
| 0.057926
| 8
| 8
|
[
"Er",
"Ga",
"Mn"
] |
mp-1211828
|
mp-1211828
|
K2RbEuV2O8
|
# generated using pymatgen
data_K2RbEuV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11857305
_cell_length_b 6.11857305
_cell_length_c 7.91232700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001136
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbEuV2O8
_chemical_formula_sum 'K2 Rb1 Eu1 V2 O8'
_cell_volume 256.52819683
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.70269800 1
K K1 1 0.66666700 0.33333300 0.29730200 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Eu Eu3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.33333300 0.66666700 0.24968600 1
V V5 1 0.66666700 0.33333300 0.75031400 1
O O6 1 0.33333300 0.66666700 0.03594100 1
O O7 1 0.66666700 0.33333300 0.96405900 1
O O8 1 0.17663000 0.82337000 0.32506300 1
O O9 1 0.82337000 0.17663000 0.67493700 1
O O10 1 0.17663000 0.35326000 0.32506300 1
O O11 1 0.82337000 0.64674000 0.67493700 1
O O12 1 0.64674000 0.82337000 0.32506300 1
O O13 1 0.35326000 0.17663000 0.67493700 1
|
# generated using pymatgen
data_K2RbEuV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11857305
_cell_length_b 6.11857305
_cell_length_c 7.91232700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbEuV2O8
_chemical_formula_sum 'K2 Rb1 Eu1 V2 O8'
_cell_volume 256.52822615
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333333 0.66666667 0.70269800 1.0
K K1 1 0.66666667 0.33333333 0.29730200 1.0
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.33333333 0.66666667 0.24968600 1.0
V V5 1 0.66666667 0.33333333 0.75031400 1.0
O O6 1 0.33333333 0.66666667 0.03594100 1.0
O O7 1 0.66666667 0.33333333 0.96405900 1.0
O O8 1 0.17663000 0.82337000 0.32506300 1.0
O O9 1 0.82337000 0.17663000 0.67493700 1.0
O O10 1 0.17663000 0.35326000 0.32506300 1.0
O O11 1 0.82337000 0.64674000 0.67493700 1.0
O O12 1 0.64674000 0.82337000 0.32506300 1.0
O O13 1 0.35326000 0.17663000 0.67493700 1.0
|
[
[
3.059285999701094,
1.7662799998307543,
2.352350641754001
],
[
-4.789026212740319e-16,
3.5325599996615087,
5.559976358246002
],
[
0,
0,
0
],
[
0,
0,
3.9561635
],
[
3.059285999701094,
1.7662799998307543,
5.9367297206780005
],
[
-4.789026212740319e-16,
3.5325599996615087,
1.9755972793220007
],
[
3.059285999701094,
1.7662799998307543,
7.6279500552930015
],
[
-4.789026212740319e-16,
3.5325599996615087,
0.284376944707
],
[
3.059285999701092,
3.426971781271627,
5.340322248399002
],
[
6.739675241086138e-16,
1.8718682182206363,
2.5720047516010003
],
[
4.497486941020575,
0.9359341091103185,
5.3403222483990005
],
[
-1.4382009413194814,
4.362905890381944,
2.5720047516010007
],
[
1.621085058381613,
0.935934109110318,
5.3403222483990005
],
[
1.4382009413194805,
4.362905890381945,
2.5720047516010007
]
] |
[
[
6.118571999402188,
0,
1.7332503830336433e-15
],
[
-3.059285999701096,
5.298839999492263,
3.746545450515879e-16
],
[
0,
0,
7.912327
]
] |
[
19,
19,
37,
63,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.565201
| 0
| 0
| 164
| 164
|
[
"Eu",
"K",
"O",
"Rb",
"V"
] |
mp-1094241
|
mp-1094241
|
MgSn2
|
# generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40067394
_cell_length_b 3.40067394
_cell_length_c 15.38905600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999875
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn2
_chemical_formula_sum 'Mg2 Sn4'
_cell_volume 154.12482725
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Mg Mg1 1 0.66666700 0.33333300 0.25000000 1
Sn Sn2 1 0.66666700 0.33333300 0.90902600 1
Sn Sn3 1 0.66666700 0.33333300 0.59097400 1
Sn Sn4 1 0.33333300 0.66666700 0.40902600 1
Sn Sn5 1 0.33333300 0.66666700 0.09097400 1
|
# generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40067394
_cell_length_b 3.40067394
_cell_length_c 15.38905600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn2
_chemical_formula_sum 'Mg2 Sn4'
_cell_volume 154.12482568
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333333 0.66666667 0.75000000 1.0
Mg Mg1 1 0.66666667 0.33333333 0.25000000 1.0
Sn Sn2 1 0.66666667 0.33333333 0.90902600 1.0
Sn Sn3 1 0.66666667 0.33333333 0.59097400 1.0
Sn Sn4 1 0.33333333 0.66666667 0.40902600 1.0
Sn Sn5 1 0.33333333 0.66666667 0.09097400 1.0
|
[
[
1.7003370021257298,
0.9816900011599728,
3.847264000000001
],
[
1.1324025419497042e-15,
1.9633800023199464,
11.541792000000001
],
[
1.1324025419497042e-15,
1.9633800023199464,
1.4000039805440005
],
[
1.1324025419497042e-15,
1.9633800023199464,
6.294524019456
],
[
1.7003370021257298,
0.9816900011599728,
9.094531980544001
],
[
1.7003370021257298,
0.9816900011599728,
13.989052019456
]
] |
[
[
3.400674004251459,
0,
9.633325424653477e-16
],
[
-1.7003370021257285,
2.9450700034799193,
2.0823122277824091e-16
],
[
0,
0,
15.389056
]
] |
[
12,
12,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.027255
| 0
| 0.066313
| 194
| 194
|
[
"Mg",
"Sn"
] |
mp-1232057
|
mp-1232057
|
Sm2MgSe4
|
# generated using pymatgen
data_Sm2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64662131
_cell_length_b 7.64662131
_cell_length_c 7.64662131
_cell_angle_alpha 110.75438954
_cell_angle_beta 110.75438954
_cell_angle_gamma 106.93428234
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2MgSe4
_chemical_formula_sum 'Sm4 Mg2 Se8'
_cell_volume 343.67770452
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.87500000 0.75624300 0.38124300 1
Sm Sm1 1 0.50624300 0.12500000 0.88124300 1
Sm Sm2 1 0.37500000 0.49375700 0.61875700 1
Sm Sm3 1 0.24375700 0.62500000 0.11875700 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.75000000 0.25000000 0.50000000 1
Se Se6 1 0.50658400 0.37695500 0.26474400 1
Se Se7 1 0.75816000 0.49341600 0.87037000 1
Se Se8 1 0.11221000 0.24184000 0.73525600 1
Se Se9 1 0.62304500 0.88779000 0.12963000 1
Se Se10 1 0.24341600 0.00816000 0.37037000 1
Se Se11 1 0.99184000 0.36221000 0.23525600 1
Se Se12 1 0.63779000 0.87304500 0.62963000 1
Se Se13 1 0.12695500 0.75658400 0.76474400 1
|
# generated using pymatgen
data_Sm2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68918200
_cell_length_b 8.68918200
_cell_length_c 9.10381800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2MgSe4
_chemical_formula_sum 'Sm8 Mg4 Se16'
_cell_volume 687.35540902
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86875700 0.75000000 0.62500000 1.0
Sm Sm1 1 0.75000000 0.13124300 0.37500000 1.0
Sm Sm2 1 0.63124300 0.75000000 0.12500000 1.0
Sm Sm3 1 0.75000000 0.36875700 0.87500000 1.0
Sm Sm4 1 0.36875700 0.25000000 0.12500000 1.0
Sm Sm5 1 0.25000000 0.63124300 0.87500000 1.0
Sm Sm6 1 0.13124300 0.25000000 0.62500000 1.0
Sm Sm7 1 0.25000000 0.86875700 0.37500000 1.0
Mg Mg8 1 0.00000000 0.50000000 0.25000000 1.0
Mg Mg9 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.75000000 1.0
Mg Mg11 1 0.00000000 0.00000000 0.00000000 1.0
Se Se12 1 0.93244250 0.69718650 0.94060250 1.0
Se Se13 1 0.69718650 0.06755750 0.05939750 1.0
Se Se14 1 0.56755750 0.80281350 0.44060250 1.0
Se Se15 1 0.80281350 0.43244250 0.55939750 1.0
Se Se16 1 0.93244250 0.80281350 0.30939750 1.0
Se Se17 1 0.19718650 0.93244250 0.69060250 1.0
Se Se18 1 0.56755750 0.69718650 0.80939750 1.0
Se Se19 1 0.30281350 0.56755750 0.19060250 1.0
Se Se20 1 0.43244250 0.19718650 0.44060250 1.0
Se Se21 1 0.19718650 0.56755750 0.55939750 1.0
Se Se22 1 0.06755750 0.30281350 0.94060250 1.0
Se Se23 1 0.30281350 0.93244250 0.05939750 1.0
Se Se24 1 0.43244250 0.30281350 0.80939750 1.0
Se Se25 1 0.69718650 0.43244250 0.19060250 1.0
Se Se26 1 0.06755750 0.19718650 0.30939750 1.0
Se Se27 1 0.80281350 0.06755750 0.69060250 1.0
|
[
[
3.021215728700821,
2.357119815780553,
1.2637159738487271
],
[
-0.06291483917461159,
1.5321718798272543,
3.914433289311842
],
[
-0.5479818035842384,
5.499946236821292,
2.8007998505319596
],
[
4.4070220940031195,
3.182067751733852,
-2.559594681129404
],
[
0,
0,
0
],
[
0.7688986301303105,
4.7142396315611075,
-1.1136334387600944
],
[
4.837522050721586,
0.7053193910628046,
-0.3929713772041701
],
[
-1.4043717011281365,
3.9162508606474953,
5.04964875625657
],
[
-0.002478925443371929,
3.1842111593530023,
1.0367559404627156
],
[
3.3866660140483544,
4.765530558752491,
-0.2740887608401779
],
[
2.1156686108235156,
4.0089265261511455,
3.549229540761075
],
[
4.993208983571901,
0.7979887709136119,
3.430341505065163
],
[
1.7375027735552868,
1.5300221865552617,
-1.4833368876547453
],
[
-2.0290354462589524,
6.2343619148900915,
-0.07686985172018143
]
] |
[
[
7.150417249396394,
0,
-2.7096772161149376
],
[
-3.741746659423849,
6.285652842081476,
-2.2272668776035003
],
[
0,
0,
7.64662131
]
] |
[
62,
62,
62,
62,
12,
12,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.897881
| 1.7634
| 0.078869
| 122
| 122
|
[
"Mg",
"Se",
"Sm"
] |
mp-1229051
|
mp-1229051
|
Al3NiMo12
|
# generated using pymatgen
data_Al3NiMo12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96658600
_cell_length_b 4.96627300
_cell_length_c 9.95159400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3NiMo12
_chemical_formula_sum 'Al3 Ni1 Mo12'
_cell_volume 245.46026512
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.25053900 1
Al Al1 1 0.50000000 0.50000000 0.74946100 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1
Mo Mo4 1 0.00000000 0.50000000 0.37655400 1
Mo Mo5 1 0.00000000 0.50000000 0.87551700 1
Mo Mo6 1 0.50000000 0.24751800 0.00000000 1
Mo Mo7 1 0.50000000 0.25011900 0.50000000 1
Mo Mo8 1 0.74980700 0.00000000 0.25204200 1
Mo Mo9 1 0.74980700 0.00000000 0.74795800 1
Mo Mo10 1 0.00000000 0.50000000 0.12448300 1
Mo Mo11 1 0.00000000 0.50000000 0.62344600 1
Mo Mo12 1 0.50000000 0.75248200 0.00000000 1
Mo Mo13 1 0.50000000 0.74988100 0.50000000 1
Mo Mo14 1 0.25019300 0.00000000 0.25204200 1
Mo Mo15 1 0.25019300 0.00000000 0.74795800 1
|
# generated using pymatgen
data_Al3NiMo12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96627300
_cell_length_b 4.96658600
_cell_length_c 9.95159400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3NiMo12
_chemical_formula_sum 'Al3 Ni1 Mo12'
_cell_volume 245.46026512
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.25053900 1.0
Al Al1 1 0.50000000 0.50000000 0.74946100 1.0
Al Al2 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo4 1 0.50000000 0.00000000 0.37655400 1.0
Mo Mo5 1 0.50000000 0.00000000 0.87551700 1.0
Mo Mo6 1 0.75248200 0.50000000 0.00000000 1.0
Mo Mo7 1 0.74988100 0.50000000 0.50000000 1.0
Mo Mo8 1 0.00000000 0.74980700 0.25204200 1.0
Mo Mo9 1 0.00000000 0.74980700 0.74795800 1.0
Mo Mo10 1 0.50000000 0.00000000 0.12448300 1.0
Mo Mo11 1 0.50000000 0.00000000 0.62344600 1.0
Mo Mo12 1 0.24751800 0.50000000 0.00000000 1.0
Mo Mo13 1 0.25011900 0.50000000 0.50000000 1.0
Mo Mo14 1 0.00000000 0.25019300 0.25204200 1.0
Mo Mo15 1 0.00000000 0.25019300 0.74795800 1.0
|
[
[
2.4831365,
2.483293,
7.458331590834
],
[
2.4831365,
2.483293,
2.493262409166
],
[
0,
0,
0
],
[
0,
0,
4.975797
],
[
2.4831364999999996,
4.966586,
6.204281472924
],
[
2.4831364999999996,
4.966586,
1.2388042759020006
],
[
3.7370310395860002,
2.483293,
9.951594
],
[
3.7241137635130004,
2.483293,
4.975797
],
[
-7.608761492157499e-17,
1.2426050510980007,
7.443374345052
],
[
-7.608761492157499e-17,
1.2426050510980007,
2.508219654948
],
[
2.4831364999999996,
4.966586,
8.712789724098
],
[
2.4831364999999996,
4.966586,
3.747312527076001
],
[
1.2292419604139992,
2.483293,
2.2732720279968254e-16
],
[
1.242159236486999,
2.483293,
4.975797
],
[
-2.2802806745792796e-16,
3.723980948902001,
7.443374345052001
],
[
-2.2802806745792796e-16,
3.723980948902001,
2.5082196549480003
]
] |
[
[
4.966273,
0,
3.040965166570962e-16
],
[
-3.0411568237950287e-16,
4.966586,
3.0411568237950287e-16
],
[
0,
0,
9.951594
]
] |
[
13,
13,
13,
28,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.15657
| 0
| 0.047833
| 47
| 47
|
[
"Al",
"Mo",
"Ni"
] |
mp-1225853
|
mp-1225853
|
Cu2NiSn3S8
|
# generated using pymatgen
data_Cu2NiSn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31010844
_cell_length_b 7.31010844
_cell_length_c 7.31010790
_cell_angle_alpha 60.60525327
_cell_angle_beta 60.60525327
_cell_angle_gamma 60.60525370
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2NiSn3S8
_chemical_formula_sum 'Cu2 Ni1 Sn3 S8'
_cell_volume 279.99655601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.38228700 0.38228700 0.38228700 1
Cu Cu1 1 0.61771300 0.61771300 0.61771300 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 0.00000000 0.50000000 0.00000000 1
Sn Sn4 1 0.00000000 0.00000000 0.50000000 1
Sn Sn5 1 0.50000000 0.00000000 0.00000000 1
S S6 1 0.76371900 0.23288100 0.76371900 1
S S7 1 0.74881000 0.74881000 0.74881000 1
S S8 1 0.76711900 0.23628100 0.23628100 1
S S9 1 0.23628100 0.23628100 0.76711900 1
S S10 1 0.23628100 0.76711900 0.23628100 1
S S11 1 0.25119000 0.25119000 0.25119000 1
S S12 1 0.23288100 0.76371900 0.76371900 1
S S13 1 0.76371900 0.76371900 0.23288100 1
|
# generated using pymatgen
data_Cu2NiSn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37688184
_cell_length_b 7.37688184
_cell_length_c 17.82369182
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2NiSn3S8
_chemical_formula_sum 'Cu6 Ni3 Sn9 S24'
_cell_volume 839.98968105
_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
Cu Cu0 1 0.33333333 0.66666667 0.04895367 1.0
Cu Cu1 1 0.33333333 0.66666667 0.28437967 1.0
Cu Cu2 1 0.00000000 0.00000000 0.38228700 1.0
Cu Cu3 1 0.00000000 0.00000000 0.61771300 1.0
Cu Cu4 1 0.66666667 0.33333333 0.71562033 1.0
Cu Cu5 1 0.66666667 0.33333333 0.95104633 1.0
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni7 1 0.66666667 0.33333333 0.33333333 1.0
Ni Ni8 1 0.33333333 0.66666667 0.66666667 1.0
Sn Sn9 1 0.83333333 0.16666667 0.16666667 1.0
Sn Sn10 1 0.16666667 0.33333333 0.83333333 1.0
Sn Sn11 1 0.33333333 0.16666667 0.16666667 1.0
Sn Sn12 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn13 1 0.83333333 0.66666667 0.16666667 1.0
Sn Sn14 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn15 1 0.16666667 0.83333333 0.83333333 1.0
Sn Sn16 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn17 1 0.66666667 0.83333333 0.83333333 1.0
S S18 1 0.51027933 0.48972067 0.25343967 1.0
S S19 1 0.33333333 0.66666667 0.41547667 1.0
S S20 1 0.68722533 0.84361267 0.07989367 1.0
S S21 1 0.15638733 0.31277467 0.07989367 1.0
S S22 1 0.15638733 0.84361267 0.07989367 1.0
S S23 1 0.33333333 0.66666667 0.91785667 1.0
S S24 1 0.97944133 0.48972067 0.25343967 1.0
S S25 1 0.51027933 0.02055867 0.25343967 1.0
S S26 1 0.17694600 0.82305400 0.58677300 1.0
S S27 1 0.00000000 0.00000000 0.74881000 1.0
S S28 1 0.35389200 0.17694600 0.41322700 1.0
S S29 1 0.82305400 0.64610800 0.41322700 1.0
S S30 1 0.82305400 0.17694600 0.41322700 1.0
S S31 1 0.00000000 0.00000000 0.25119000 1.0
S S32 1 0.64610800 0.82305400 0.58677300 1.0
S S33 1 0.17694600 0.35389200 0.58677300 1.0
S S34 1 0.84361267 0.15638733 0.92010633 1.0
S S35 1 0.66666667 0.33333333 0.08214333 1.0
S S36 1 0.02055867 0.51027933 0.74656033 1.0
S S37 1 0.48972067 0.97944133 0.74656033 1.0
S S38 1 0.48972067 0.51027933 0.74656033 1.0
S S39 1 0.66666667 0.33333333 0.58452333 1.0
S S40 1 0.31277467 0.15638733 0.92010633 1.0
S S41 1 0.84361267 0.68722533 0.92010633 1.0
|
[
[
5.229472252446482,
3.7148787075634773,
8.948227190805852
],
[
3.2363885153315666,
2.299044761043265,
5.537832177874833
],
[
0,
0,
0
],
[
3.184498215352935,
3.290776674002618e-17,
1.7939878671701708
],
[
0,
0,
3.65505395
],
[
1.0484321685360891,
3.006961734303372,
1.793987867170171
],
[
5.381227375354408,
1.4209758510858699,
5.3274144565569985
],
[
2.126539566258168,
1.5106374360793275,
3.6387532528189017
],
[
5.352443448743962,
1.4005285112926065,
9.158644912123684
],
[
6.465538719706683,
4.592947617520874,
7.182795717569243
],
[
3.0846333924236404,
4.592947617520874,
9.158644912123686
],
[
6.339321201519881,
4.5032860325274155,
10.847306115861782
],
[
3.113417319034086,
4.613394957314138,
5.327414456556998
],
[
2.0003220480713653,
1.4209758510858705,
7.3032636511114415
]
] |
[
[
6.36899643070587,
0,
3.5879757343403416
],
[
2.0968643370721782,
6.013923468606744,
3.5879757343403416
],
[
0,
0,
7.3101079
]
] |
[
29,
29,
28,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.620418
| 0
| 0.023754
| 166
| 166
|
[
"Cu",
"Ni",
"S",
"Sn"
] |
mp-1218247
|
mp-1218247
|
SrMn2BiO6
|
# generated using pymatgen
data_SrMn2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58766466
_cell_length_b 5.58526602
_cell_length_c 5.58766466
_cell_angle_alpha 59.57443013
_cell_angle_beta 90.71341117
_cell_angle_gamma 120.42561165
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMn2BiO6
_chemical_formula_sum 'Sr1 Mn2 Bi1 O6'
_cell_volume 122.47993834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02664700 0.00000000 0.97335300 1
Mn Mn1 1 0.78463500 0.50000400 0.71536500 1
Mn Mn2 1 0.28463600 0.50000400 0.21536400 1
Bi Bi3 1 0.48224200 0.00000200 0.51775800 1
O O4 1 0.54147000 0.99999300 0.93434600 1
O O5 1 0.06565400 0.99999400 0.45853000 1
O O6 1 0.54144600 0.47582300 0.45855400 1
O O7 1 0.06562300 0.52417500 0.93437700 1
O O8 1 0.54103700 0.50000300 0.95896100 1
O O9 1 0.04103900 0.50000300 0.45896200 1
|
# generated using pymatgen
data_SrMn2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55049066
_cell_length_b 5.55049066
_cell_length_c 7.95119401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMn2BiO6
_chemical_formula_sum 'Sr2 Mn4 Bi2 O12'
_cell_volume 244.95995991
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02664700 1.0
Sr Sr1 1 0.50000000 0.50000000 0.52664700 1.0
Mn Mn2 1 0.50000000 0.00000000 0.28463300 1.0
Mn Mn3 1 0.00000000 0.50000000 0.28463300 1.0
Mn Mn4 1 0.00000000 0.50000000 0.78463300 1.0
Mn Mn5 1 0.50000000 0.00000000 0.78463300 1.0
Bi Bi6 1 0.00000000 0.00000000 0.48224100 1.0
Bi Bi7 1 0.50000000 0.50000000 0.98224100 1.0
O O8 1 0.76209200 0.76209200 0.30356550 1.0
O O9 1 0.23790800 0.23790800 0.30356550 1.0
O O10 1 0.76209200 0.23790800 0.30356550 1.0
O O11 1 0.23790800 0.76209200 0.30356550 1.0
O O12 1 0.50000000 0.00000000 0.04103650 1.0
O O13 1 0.00000000 0.50000000 0.04103650 1.0
O O14 1 0.26209200 0.26209200 0.80356550 1.0
O O15 1 0.73790800 0.73790800 0.80356550 1.0
O O16 1 0.26209200 0.73790800 0.80356550 1.0
O O17 1 0.73790800 0.26209200 0.80356550 1.0
O O18 1 0.00000000 0.50000000 0.54103650 1.0
O O19 1 0.50000000 0.00000000 0.54103650 1.0
|
[
[
3.1507259047126066,
4.430054846715686,
-0.07667347989536619
],
[
-0.09346291081611892,
3.255865226100671,
-0.1589255490668933
],
[
3.10621570509246,
0.9801935495221951,
-0.15892945176273732
],
[
1.6759732008553823,
2.3564897188644003,
-2.65505598391816
],
[
0.7318972807898365,
4.252520951606882,
-1.6438857573373853
],
[
3.7768169218195733,
2.0869232938764695,
-1.6438785003368714
],
[
1.4843309328779832,
2.0870325258984814,
-0.33252815175212674
],
[
3.024561303728094,
4.252662042968648,
-2.9548634010766057
],
[
0.6950625337555187,
4.364552044182656,
1.2196813700671227
],
[
3.8947331691094185,
2.0888894702726803,
1.2196802970652751
]
] |
[
[
4.8181727316941245,
0,
-2.755564996893122
],
[
-1.5811909740865486,
4.551334250488452,
-2.7555685102985
],
[
0,
0,
5.58526602
]
] |
[
38,
25,
25,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.140167
| 0
| 0.026833
| 107
| 107
|
[
"Bi",
"Mn",
"O",
"Sr"
] |
mp-1187327
|
mp-1187327
|
TbDyHg2
|
# generated using pymatgen
data_TbDyHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28495002
_cell_length_b 5.28495002
_cell_length_c 5.28495002
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbDyHg2
_chemical_formula_sum 'Tb1 Dy1 Hg2'
_cell_volume 104.37768410
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TbDyHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47404799
_cell_length_b 7.47404799
_cell_length_c 7.47404799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbDyHg2
_chemical_formula_sum 'Tb4 Dy4 Hg8'
_cell_volume 417.51073553
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy4 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.0512673167007183,
2.1575718108519597,
5.28495002
],
[
4.5769009750510765,
3.2363577162779387,
7.927425029999999
],
[
1.525633658350359,
1.0787859054259794,
2.64247501
]
] |
[
[
4.576900975051077,
0,
2.6424750099999996
],
[
1.525633658350358,
4.315143621703918,
2.64247501
],
[
0,
0,
5.284950019999999
]
] |
[
65,
66,
80,
80
] |
[
1,
1,
1
] | -0.478313
| 0
| 0.007724
| 225
| 225
|
[
"Dy",
"Hg",
"Tb"
] |
mp-1221224
|
mp-1221224
|
Na3BrCl2
|
# generated using pymatgen
data_Na3BrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11369802
_cell_length_b 4.11369802
_cell_length_c 10.08449000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000040
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3BrCl2
_chemical_formula_sum 'Na3 Br1 Cl2'
_cell_volume 147.79147582
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1
Na Na1 1 0.33333300 0.66666700 0.17536900 1
Na Na2 1 0.66666700 0.33333300 0.82463100 1
Br Br3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.33333300 0.66666700 0.66343500 1
Cl Cl5 1 0.66666700 0.33333300 0.33656500 1
|
# generated using pymatgen
data_Na3BrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11369802
_cell_length_b 4.11369802
_cell_length_c 10.08449000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3BrCl2
_chemical_formula_sum 'Na3 Br1 Cl2'
_cell_volume 147.79147607
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1.0
Na Na1 1 0.33333333 0.66666667 0.17536900 1.0
Na Na2 1 0.66666667 0.33333333 0.82463100 1.0
Br Br3 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl4 1 0.33333333 0.66666667 0.66343500 1.0
Cl Cl5 1 0.66666667 0.33333333 0.33656500 1.0
|
[
[
0,
0,
5.042245
],
[
2.0568489975642947,
1.1875223319991677,
8.31598307319
],
[
-6.703414858432767e-16,
2.3750446639983354,
1.7685069268100007
],
[
0,
0,
0
],
[
2.0568489975642947,
1.1875223319991677,
3.394086376850001
],
[
-6.703414858432767e-16,
2.3750446639983354,
6.690403623150001
]
] |
[
[
4.11369799512859,
0,
1.1653158002288769e-15
],
[
-2.056848997564297,
3.5625669959975026,
2.5189135564259026e-16
],
[
0,
0,
10.08449
]
] |
[
11,
11,
11,
35,
17,
17
] |
[
1,
1,
1
] | -2.017094
| 4.1498
| 0.0042
| 164
| 164
|
[
"Br",
"Cl",
"Na"
] |
mp-753092
|
mp-753092
|
Li4Ni3O3F4
|
# generated using pymatgen
data_Li4Ni3O3F4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.67827860
_cell_length_b 14.67827860
_cell_length_c 14.67827860
_cell_angle_alpha 168.49522376
_cell_angle_beta 168.49522376
_cell_angle_gamma 16.29778055
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Ni3O3F4
_chemical_formula_sum 'Li4 Ni3 O3 F4'
_cell_volume 125.79675803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35506400 0.35506400 0.00000000 1
Li Li1 1 0.64493600 0.64493600 0.00000000 1
Li Li2 1 0.21583000 0.21583000 0.00000000 1
Li Li3 1 0.78417000 0.78417000 0.00000000 1
Ni Ni4 1 0.92784700 0.92784700 0.00000000 1
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.07215300 0.07215300 0.00000000 1
O O7 1 0.42677100 0.42677100 0.00000000 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.57322900 0.57322900 0.00000000 1
F F10 1 0.85326000 0.85326000 0.00000000 1
F F11 1 0.14674000 0.14674000 0.00000000 1
F F12 1 0.71536800 0.71536800 0.00000000 1
F F13 1 0.28463300 0.28463300 0.00000000 1
|
# generated using pymatgen
data_Li4Ni3O3F4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94239400
_cell_length_b 2.94239400
_cell_length_c 29.06014600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Ni3O3F4
_chemical_formula_sum 'Li8 Ni6 O6 F8'
_cell_volume 251.59351609
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64493600 1.0
Li Li1 1 0.50000000 0.50000000 0.85506400 1.0
Li Li2 1 0.00000000 0.00000000 0.78417000 1.0
Li Li3 1 0.50000000 0.50000000 0.71583000 1.0
Li Li4 1 0.50000000 0.50000000 0.14493600 1.0
Li Li5 1 0.00000000 0.00000000 0.35506400 1.0
Li Li6 1 0.50000000 0.50000000 0.28417000 1.0
Li Li7 1 0.00000000 0.00000000 0.21583000 1.0
Ni Ni8 1 0.50000000 0.50000000 0.57215300 1.0
Ni Ni9 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.92784700 1.0
Ni Ni11 1 0.00000000 0.00000000 0.07215300 1.0
Ni Ni12 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni13 1 0.50000000 0.50000000 0.42784700 1.0
O O14 1 0.00000000 0.00000000 0.57322900 1.0
O O15 1 0.00000000 0.00000000 0.00000000 1.0
O O16 1 0.50000000 0.50000000 0.92677100 1.0
O O17 1 0.50000000 0.50000000 0.07322900 1.0
O O18 1 0.50000000 0.50000000 0.50000000 1.0
O O19 1 0.00000000 0.00000000 0.42677100 1.0
F F20 1 0.50000000 0.50000000 0.64674000 1.0
F F21 1 0.00000000 0.00000000 0.85326000 1.0
F F22 1 0.50000000 0.50000000 0.78463200 1.0
F F23 1 0.00000000 0.00000000 0.71536800 1.0
F F24 1 0.00000000 0.00000000 0.14674000 1.0
F F25 1 0.50000000 0.50000000 0.35326000 1.0
F F26 1 0.00000000 0.00000000 0.28463200 1.0
F F27 1 0.50000000 0.50000000 0.21536800 1.0
|
[
[
1.0289287228228197,
1.0394237144745326,
10.214029386526002
],
[
1.868939613090761,
1.8880026494331923,
3.874419664055307
],
[
0.6254469229402282,
0.6318264321222042,
6.208722828824964
],
[
2.2724214129733524,
2.295599931785521,
7.879726221756347
],
[
2.688778441872408,
2.7162037694726906,
12.012843350408916
],
[
1.4489341679567904,
1.4637131819538627,
-0.29491477470934496
],
[
0.20908989404117262,
0.21122259443503402,
2.075605700172393
],
[
1.2367261675861745,
1.2493406767512638,
12.276805126166238
],
[
0,
0,
0
],
[
1.661142168327406,
1.6780856871564613,
1.8116439244150735
],
[
2.4726351363016223,
2.4978558192679055,
9.86721943513501
],
[
0.4252331996119589,
0.42957054463981964,
4.221229615446302
],
[
2.0730422757258267,
2.0941871430959416,
5.900517825941051
],
[
0.8248289580560905,
0.8332421482381478,
8.187959991367912
]
] |
[
[
2.927577108673546,
0,
-0.29491477475304867
],
[
-0.029708772759965283,
2.9274263639077263,
-0.2949147746656413
],
[
0,
0,
14.6782786
]
] |
[
3,
3,
3,
3,
28,
28,
28,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.290787
| 2.1958
| 0.040361
| 139
| 139
|
[
"F",
"Li",
"Ni",
"O"
] |
mp-1185130
|
mp-1185130
|
LaTmMg2
|
# generated using pymatgen
data_LaTmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45150195
_cell_length_b 5.45150195
_cell_length_c 5.45150195
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTmMg2
_chemical_formula_sum 'La1 Tm1 Mg2'
_cell_volume 114.56013550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LaTmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70958799
_cell_length_b 7.70958799
_cell_length_c 7.70958799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTmMg2
_chemical_formula_sum 'La4 Tm4 Mg8'
_cell_volume 458.24054077
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.00000000 1.0
La La1 1 0.00000000 0.00000000 0.50000000 1.0
La La2 1 0.50000000 0.50000000 0.50000000 1.0
La La3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.1474261183202694,
2.225566351547916,
5.451501949999999
],
[
0,
0,
0
],
[
4.721139177480404,
3.3383495273218737,
8.177252925
],
[
1.5737130591601347,
1.112783175773958,
2.7257509749999995
]
] |
[
[
4.721139177480405,
0,
2.7257509749999995
],
[
1.573713059160134,
4.451132703095832,
2.7257509749999995
],
[
0,
0,
5.45150195
]
] |
[
57,
69,
12,
12
] |
[
1,
1,
1
] | -0.084331
| 0
| 0.009432
| 225
| 225
|
[
"La",
"Mg",
"Tm"
] |
mp-30850
|
mp-30850
|
TaPt3
|
# generated using pymatgen
data_TaPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61417200
_cell_length_b 4.93414900
_cell_length_c 5.61376900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPt3
_chemical_formula_sum 'Ta2 Pt6'
_cell_volume 127.80874708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.66037200 0.50000000 1
Ta Ta1 1 0.00000000 0.33962800 0.00000000 1
Pt Pt2 1 0.00000000 0.83378800 0.25012700 1
Pt Pt3 1 0.50000000 0.16621200 0.24987300 1
Pt Pt4 1 0.00000000 0.83378800 0.74987300 1
Pt Pt5 1 0.50000000 0.16621200 0.75012700 1
Pt Pt6 1 0.00000000 0.34171400 0.50000000 1
Pt Pt7 1 0.50000000 0.65828600 0.00000000 1
|
# generated using pymatgen
data_TaPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61417200
_cell_length_b 4.93414900
_cell_length_c 5.61376900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPt3
_chemical_formula_sum 'Ta2 Pt6'
_cell_volume 127.80874708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.33962800 0.50000000 1.0
Ta Ta1 1 0.00000000 0.66037200 0.00000000 1.0
Pt Pt2 1 0.00000000 0.16621200 0.25012700 1.0
Pt Pt3 1 0.50000000 0.83378800 0.24987300 1.0
Pt Pt4 1 0.00000000 0.16621200 0.74987300 1.0
Pt Pt5 1 0.50000000 0.83378800 0.75012700 1.0
Pt Pt6 1 0.00000000 0.65828600 0.50000000 1.0
Pt Pt7 1 0.50000000 0.34171400 0.00000000 1.0
|
[
[
2.307086,
3.2583738434279996,
2.8068845000000002
],
[
-1.026116340793277e-16,
1.6757751565719998,
1.026116340793277e-16
],
[
-2.5191194234790563e-16,
4.114034226412,
1.404155198663
],
[
2.307086,
0.8201147735879999,
1.4027293013370001
],
[
-2.5191194234790563e-16,
4.114034226412,
4.209613801337
],
[
2.307086,
0.8201147735879999,
4.211039698663
],
[
-1.0324187619331561e-16,
1.686067791386,
2.8068845
],
[
2.307086,
3.248081208614,
3.401558870378736e-16
]
] |
[
[
4.614172,
0,
2.8253654852576706e-16
],
[
-3.0212948896830565e-16,
4.934149,
3.0212948896830565e-16
],
[
0,
0,
5.613769
]
] |
[
73,
73,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.709282
| 0
| 0.0003
| 59
| 59
|
[
"Ta",
"Pt"
] |
mp-569698
|
mp-569698
|
UAl2Pd5
|
# generated using pymatgen
data_UAl2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01108535
_cell_length_b 8.01108535
_cell_length_c 8.01108535
_cell_angle_alpha 149.65678017
_cell_angle_beta 149.65678017
_cell_angle_gamma 43.44544648
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAl2Pd5
_chemical_formula_sum 'U1 Al2 Pd5'
_cell_volume 130.85401683
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.25441700 0.25441700 0.00000000 1
Al Al2 1 0.74558300 0.74558300 0.00000000 1
Pd Pd3 1 0.35622400 0.85622400 0.50000000 1
Pd Pd4 1 0.14377600 0.64377600 0.50000000 1
Pd Pd5 1 0.85622400 0.35622400 0.50000000 1
Pd Pd6 1 0.64377600 0.14377600 0.50000000 1
Pd Pd7 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_UAl2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19317800
_cell_length_b 4.19317800
_cell_length_c 14.88437000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAl2Pd5
_chemical_formula_sum 'U2 Al4 Pd10'
_cell_volume 261.70803392
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.00000000 0.00000000 0.74558300 1.0
Al Al3 1 0.50000000 0.50000000 0.75441700 1.0
Al Al4 1 0.50000000 0.50000000 0.24558300 1.0
Al Al5 1 0.00000000 0.00000000 0.25441700 1.0
Pd Pd6 1 0.00000000 0.50000000 0.64377600 1.0
Pd Pd7 1 0.00000000 0.50000000 0.85622400 1.0
Pd Pd8 1 0.50000000 0.00000000 0.64377600 1.0
Pd Pd9 1 0.50000000 0.00000000 0.85622400 1.0
Pd Pd10 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd11 1 0.50000000 0.00000000 0.14377600 1.0
Pd Pd12 1 0.50000000 0.00000000 0.35622400 1.0
Pd Pd13 1 0.00000000 0.50000000 0.14377600 1.0
Pd Pd14 1 0.00000000 0.50000000 0.35622400 1.0
Pd Pd15 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
0.9539255608836147,
1.026846159198012,
3.517917802186396
],
[
2.7955312792002434,
3.0092290999160087,
2.298366096670386
],
[
1.186859835977984,
3.455784502659644,
4.376940420525434
],
[
0.39029522921584886,
2.5983283860113877,
1.4393434783443086
],
[
3.3591616108680094,
1.4377468731026335,
4.376940420512475
],
[
2.5625970041058737,
0.5802907564543772,
1.439343478331348
],
[
1.8747284200419292,
2.0180376295570106,
-1.0974007255716092
]
] |
[
[
4.0470301949319545,
0,
-1.0974007255845686
],
[
-0.29757335484809594,
4.036075259114021,
-1.0974007255586498
],
[
0,
0,
8.01108535
]
] |
[
92,
13,
13,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.712083
| 0
| 0.015562
| 139
| 139
|
[
"Al",
"Pd",
"U"
] |
mp-1221410
|
mp-1221410
|
Na(VSe2)2
|
# generated using pymatgen
data_Na(VSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.57963300
_cell_length_b 14.57963300
_cell_length_c 14.57963264
_cell_angle_alpha 14.28024438
_cell_angle_beta 14.28024438
_cell_angle_gamma 14.28024410
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(VSe2)2
_chemical_formula_sum 'Na1 V2 Se4'
_cell_volume 164.14484374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91687500 0.91687500 0.91687500 1
V V1 1 0.00143800 0.00143800 0.00143800 1
V V2 1 0.49879500 0.49879500 0.49879500 1
Se Se3 1 0.20064900 0.20064900 0.20064900 1
Se Se4 1 0.70037900 0.70037900 0.70037900 1
Se Se5 1 0.29951700 0.29951700 0.29951700 1
Se Se6 1 0.79979700 0.79979700 0.79979700 1
|
# generated using pymatgen
data_Na(VSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62439001
_cell_length_b 3.62439001
_cell_length_c 43.28605601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(VSe2)2
_chemical_formula_sum 'Na3 V6 Se12'
_cell_volume 492.43453047
_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
Na Na0 1 0.00000000 0.00000000 0.08312500 1.0
Na Na1 1 0.66666667 0.33333333 0.41645833 1.0
Na Na2 1 0.33333333 0.66666667 0.74979167 1.0
V V3 1 0.66666667 0.33333333 0.33189533 1.0
V V4 1 0.33333333 0.66666667 0.16787167 1.0
V V5 1 0.33333333 0.66666667 0.66522867 1.0
V V6 1 0.00000000 0.00000000 0.50120500 1.0
V V7 1 0.00000000 0.00000000 0.99856200 1.0
V V8 1 0.66666667 0.33333333 0.83453833 1.0
Se Se9 1 0.66666667 0.33333333 0.13268433 1.0
Se Se10 1 0.00000000 0.00000000 0.29962100 1.0
Se Se11 1 0.66666667 0.33333333 0.03381633 1.0
Se Se12 1 0.00000000 0.00000000 0.20020300 1.0
Se Se13 1 0.33333333 0.66666667 0.46601767 1.0
Se Se14 1 0.66666667 0.33333333 0.63295433 1.0
Se Se15 1 0.33333333 0.66666667 0.36714967 1.0
Se Se16 1 0.66666667 0.33333333 0.53353633 1.0
Se Se17 1 0.00000000 0.00000000 0.79935100 1.0
Se Se18 1 0.33333333 0.66666667 0.96628767 1.0
Se Se19 1 0.00000000 0.00000000 0.70048300 1.0
Se Se20 1 0.33333333 0.66666667 0.86686967 1.0
|
[
[
4.92014265526555,
2.870363390952416,
4.461896714932336
],
[
0.007716608194434204,
0.004501794198979767,
14.518031737223843
],
[
2.676638097595833,
1.5615246435883952,
7.791934055916316
],
[
1.0767244211439695,
0.6281505592705781,
5.984250483440357
],
[
3.7583799239288123,
2.192602308266516,
13.736131101181638
],
[
1.6072707486594917,
0.9376661287175403,
1.7489528091198339
],
[
4.291877666261399,
2.5038397044237968,
9.477272580875796
]
] |
[
[
3.596283436445035,
0,
0.45049806425757477
],
[
1.7699253218541326,
3.1305940187620074,
0.4504980642575748
],
[
0,
0,
14.57963264
]
] |
[
11,
23,
23,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.004545
| 0
| 0.074264
| 160
| 160
|
[
"Na",
"Se",
"V"
] |
mp-1105775
|
mp-1105775
|
Sc4OsCl4
|
# generated using pymatgen
data_Sc4OsCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07649135
_cell_length_b 8.07649135
_cell_length_c 6.15920931
_cell_angle_alpha 89.48572423
_cell_angle_beta 89.48572423
_cell_angle_gamma 89.30910862
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4OsCl4
_chemical_formula_sum 'Sc8 Os2 Cl8'
_cell_volume 401.70226324
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10402600 0.74083700 0.98361300 1
Sc Sc1 1 0.25916300 0.89597400 0.51638700 1
Sc Sc2 1 0.89597400 0.25916300 0.01638700 1
Sc Sc3 1 0.74083700 0.10402600 0.48361300 1
Sc Sc4 1 0.74256200 0.89709000 0.01316700 1
Sc Sc5 1 0.10291000 0.25743800 0.48683300 1
Sc Sc6 1 0.25743800 0.10291000 0.98683300 1
Sc Sc7 1 0.89709000 0.74256200 0.51316700 1
Os Os8 1 0.00921500 0.99078500 0.25000000 1
Os Os9 1 0.99078500 0.00921500 0.75000000 1
Cl Cl10 1 0.42174600 0.81918500 0.89781300 1
Cl Cl11 1 0.18081500 0.57825400 0.60218700 1
Cl Cl12 1 0.57825400 0.18081500 0.10218700 1
Cl Cl13 1 0.81918500 0.42174600 0.39781300 1
Cl Cl14 1 0.80679000 0.58167200 0.89529200 1
Cl Cl15 1 0.41832800 0.19321000 0.60470800 1
Cl Cl16 1 0.19321000 0.41832800 0.10470800 1
Cl Cl17 1 0.58167200 0.80679000 0.39529200 1
|
# generated using pymatgen
data_Sc4OsCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.49054001
_cell_length_b 11.35281201
_cell_length_c 6.15920931
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.72295963
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4OsCl4
_chemical_formula_sum 'Sc16 Os4 Cl16'
_cell_volume 803.40452724
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57756850 0.31840550 0.98361300 1.0
Sc Sc1 1 0.42243150 0.31840550 0.51638700 1.0
Sc Sc2 1 0.42243150 0.68159450 0.01638700 1.0
Sc Sc3 1 0.57756850 0.68159450 0.48361300 1.0
Sc Sc4 1 0.18017400 0.07726400 0.01316700 1.0
Sc Sc5 1 0.81982600 0.07726400 0.48683300 1.0
Sc Sc6 1 0.81982600 0.92273600 0.98683300 1.0
Sc Sc7 1 0.18017400 0.92273600 0.51316700 1.0
Sc Sc8 1 0.07756850 0.81840550 0.98361300 1.0
Sc Sc9 1 0.92243150 0.81840550 0.51638700 1.0
Sc Sc10 1 0.92243150 0.18159450 0.01638700 1.0
Sc Sc11 1 0.07756850 0.18159450 0.48361300 1.0
Sc Sc12 1 0.68017400 0.57726400 0.01316700 1.0
Sc Sc13 1 0.31982600 0.57726400 0.48683300 1.0
Sc Sc14 1 0.31982600 0.42273600 0.98683300 1.0
Sc Sc15 1 0.68017400 0.42273600 0.51316700 1.0
Os Os16 1 0.50000000 0.49078500 0.25000000 1.0
Os Os17 1 0.50000000 0.50921500 0.75000000 1.0
Os Os18 1 0.00000000 0.99078500 0.25000000 1.0
Os Os19 1 0.00000000 0.00921500 0.75000000 1.0
Cl Cl20 1 0.37953450 0.19871950 0.89781300 1.0
Cl Cl21 1 0.62046550 0.19871950 0.60218700 1.0
Cl Cl22 1 0.62046550 0.80128050 0.10218700 1.0
Cl Cl23 1 0.37953450 0.80128050 0.39781300 1.0
Cl Cl24 1 0.30576900 0.88744100 0.89529200 1.0
Cl Cl25 1 0.69423100 0.88744100 0.60470800 1.0
Cl Cl26 1 0.69423100 0.11255900 0.10470800 1.0
Cl Cl27 1 0.30576900 0.11255900 0.39529200 1.0
Cl Cl28 1 0.87953450 0.69871950 0.89781300 1.0
Cl Cl29 1 0.12046550 0.69871950 0.60218700 1.0
Cl Cl30 1 0.12046550 0.30128050 0.10218700 1.0
Cl Cl31 1 0.87953450 0.30128050 0.39781300 1.0
Cl Cl32 1 0.80576900 0.38744100 0.89529200 1.0
Cl Cl33 1 0.19423100 0.38744100 0.60470800 1.0
Cl Cl34 1 0.19423100 0.61255900 0.10470800 1.0
Cl Cl35 1 0.80576900 0.61255900 0.39529200 1.0
|
[
[
0.11948836251119688,
2.092893248333678,
7.262471197220641
],
[
2.986004131195999,
0.8400709709764089,
6.020230000667552
],
[
6.111093655543873,
5.9826933451757265,
0.9666899075800297
],
[
3.244577886859071,
7.235515622532995,
2.2089311041331197
],
[
6.085236658970139,
0.8310586163380524,
2.1437730478246935
],
[
3.213758539315141,
5.99662373204953,
7.346024711825873
],
[
0.14534535908493015,
7.2445279771713516,
6.085388056975978
],
[
3.016823478739929,
2.078962861459874,
0.8831363929747996
],
[
4.619880888104918,
0.07441653045918895,
8.04442624165609
],
[
1.6107011299501521,
8.001170063050216,
0.18473486314458104
],
[
0.6423158861204538,
1.4601871899054026,
4.693521609487291
],
[
2.4803206253138272,
3.405846343466217,
6.679205333995047
],
[
5.588266131934617,
6.615399403604002,
3.5356394953133803
],
[
3.750261392741243,
4.669740250043188,
1.549955770805624
],
[
0.6748535019453744,
3.3782439884896025,
1.6069870341451606
],
[
2.4923710492100106,
6.515302507777452,
4.798292413806596
],
[
5.555728516109695,
4.697342605019802,
6.622174070655512
],
[
3.738210968845059,
1.560284085731952,
3.430868690994075
]
] |
[
[
6.158961203059647,
0,
0.05528312216885124
],
[
0.07162081499542322,
8.075586593509405,
0.09738663263182158
],
[
0,
0,
8.07649135
]
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
76,
76,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.734761
| 0.655
| 0
| 15
| 15
|
[
"Cl",
"Os",
"Sc"
] |
mp-1220182
|
mp-1220182
|
NdCu3Pd2
|
# generated using pymatgen
data_NdCu3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18932835
_cell_length_b 5.18932835
_cell_length_c 5.18932835
_cell_angle_alpha 122.03214564
_cell_angle_beta 116.65407914
_cell_angle_gamma 91.20342477
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCu3Pd2
_chemical_formula_sum 'Nd1 Cu3 Pd2'
_cell_volume 99.50340504
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00124200 0.00124200 0.00000000 1
Cu Cu1 1 0.62279400 0.37316900 0.75037500 1
Cu Cu2 1 0.62279400 0.87241900 0.24962500 1
Cu Cu3 1 0.25168600 0.75168600 0.50000000 1
Pd Pd4 1 0.62306100 0.37574200 0.24731900 1
Pd Pd5 1 0.12842300 0.37574200 0.75268100 1
|
# generated using pymatgen
data_NdCu3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02912600
_cell_length_b 5.44952200
_cell_length_c 7.26134400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCu3Pd2
_chemical_formula_sum 'Nd2 Cu6 Pd4'
_cell_volume 199.00680969
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00124200 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50124200 1.0
Cu Cu2 1 0.75037500 0.00000000 0.62279400 1.0
Cu Cu3 1 0.24962500 0.00000000 0.62279400 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25168600 1.0
Cu Cu5 1 0.25037500 0.50000000 0.12279400 1.0
Cu Cu6 1 0.74962500 0.50000000 0.12279400 1.0
Cu Cu7 1 0.00000000 0.50000000 0.75168600 1.0
Pd Pd8 1 0.00000000 0.24731900 0.37574200 1.0
Pd Pd9 1 0.00000000 0.75268100 0.37574200 1.0
Pd Pd10 1 0.50000000 0.74731900 0.87574200 1.0
Pd Pd11 1 0.50000000 0.25268100 0.87574200 1.0
|
[
[
1.5885354324390109,
4.3531915511217685,
7.510966022118455
],
[
4.435881618402066,
1.6440919344149818,
4.961589641277413
],
[
2.2395528122719166,
1.6440919344149818,
3.7449500096820367
],
[
4.492967273297988,
3.2616050959152623,
7.457092398089641
],
[
3.034469995973331,
3.7988598164440814,
4.900704403452272
],
[
2.250448893511783,
1.642928186896414,
6.316052126455332
]
] |
[
[
4.3992564970058075,
0,
2.436934665188536
],
[
1.5850401757680335,
4.35860493845533,
2.3279474555470023
],
[
0,
0,
5.189328350268111
]
] |
[
60,
29,
29,
29,
46,
46
] |
[
1,
1,
1
] | -0.390745
| 0
| 0.012365
| 44
| 44
|
[
"Cu",
"Nd",
"Pd"
] |
mp-1183648
|
mp-1183648
|
Cd3Pd
|
# generated using pymatgen
data_Cd3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00986632
_cell_length_b 6.00986632
_cell_length_c 4.94933400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000353
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd3Pd
_chemical_formula_sum 'Cd6 Pd2'
_cell_volume 154.81284896
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17080800 0.34161600 0.25000000 1
Cd Cd1 1 0.65838400 0.82919200 0.25000000 1
Cd Cd2 1 0.17080800 0.82919200 0.25000000 1
Cd Cd3 1 0.82919200 0.65838400 0.75000000 1
Cd Cd4 1 0.34161600 0.17080800 0.75000000 1
Cd Cd5 1 0.82919200 0.17080800 0.75000000 1
Pd Pd6 1 0.33333300 0.66666700 0.75000000 1
Pd Pd7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Cd3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00986632
_cell_length_b 6.00986632
_cell_length_c 4.94933400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd3Pd
_chemical_formula_sum 'Cd6 Pd2'
_cell_volume 154.81285442
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17080800 0.34161600 0.25000000 1.0
Cd Cd1 1 0.65838400 0.82919200 0.25000000 1.0
Cd Cd2 1 0.17080800 0.82919200 0.25000000 1.0
Cd Cd3 1 0.82919200 0.65838400 0.75000000 1.0
Cd Cd4 1 0.34161600 0.17080800 0.75000000 1.0
Cd Cd5 1 0.82919200 0.17080800 0.75000000 1.0
Pd Pd6 1 0.33333333 0.66666667 0.75000000 1.0
Pd Pd7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
3.712000500000002,
4.3156928837565385,
-1.465133024529787
],
[
3.712000500000001,
1.7780076751553002,
1.0954327399077007e-7
],
[
3.712000500000002,
4.315692883756538,
1.465133556310534
],
[
1.2373335000000005,
0.8890038375776498,
4.470066505191797
],
[
1.2373335000000014,
3.4266890461788884,
3.0049333711187365
],
[
1.2373335000000005,
0.8890038375776503,
1.5397999243514766
],
[
1.2373335000000014,
3.469797814222792,
2.1377467344503542e-7
],
[
3.7120005000000007,
1.7348989071113963,
3.0049332668873374
]
] |
[
[
4.949334,
0,
3.0305930205055835e-16
],
[
1.9926538954707794e-15,
5.204696721334188,
-3.004932839337991
],
[
0,
0,
6.00986632
]
] |
[
48,
48,
48,
48,
48,
48,
46,
46
] |
[
1,
1,
1
] | -0.218281
| 0
| 0.020902
| 194
| 194
|
[
"Cd",
"Pd"
] |
mp-504506
|
mp-504506
|
RbIn(MoO4)2
|
# generated using pymatgen
data_RbIn(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94709222
_cell_length_b 5.94709222
_cell_length_c 7.88645300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000240
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbIn(MoO4)2
_chemical_formula_sum 'Rb1 In1 Mo2 O8'
_cell_volume 241.55814514
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.00000000 0.00000000 0.00000000 1
Mo Mo2 1 0.66666700 0.33333300 0.76323200 1
Mo Mo3 1 0.33333300 0.66666700 0.23676800 1
O O4 1 0.33204900 0.16602500 0.83312000 1
O O5 1 0.83397500 0.16602500 0.83312000 1
O O6 1 0.83397500 0.66795100 0.83312000 1
O O7 1 0.16602500 0.83397500 0.16688000 1
O O8 1 0.33333300 0.66666700 0.45854700 1
O O9 1 0.66666700 0.33333300 0.54145300 1
O O10 1 0.16602500 0.33204900 0.16688000 1
O O11 1 0.66795100 0.83397500 0.16688000 1
|
# generated using pymatgen
data_RbIn(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94709222
_cell_length_b 5.94709222
_cell_length_c 7.88645300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbIn(MoO4)2
_chemical_formula_sum 'Rb1 In1 Mo2 O8'
_cell_volume 241.55815132
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo2 1 0.66666667 0.33333333 0.76323200 1.0
Mo Mo3 1 0.33333333 0.66666667 0.23676800 1.0
O O4 1 0.33204900 0.16602450 0.83312000 1.0
O O5 1 0.83397550 0.16602450 0.83312000 1.0
O O6 1 0.83397550 0.66795100 0.83312000 1.0
O O7 1 0.16602450 0.83397550 0.16688000 1.0
O O8 1 0.33333333 0.66666667 0.45854700 1.0
O O9 1 0.66666667 0.33333333 0.54145300 1.0
O O10 1 0.16602450 0.33204900 0.16688000 1.0
O O11 1 0.66795100 0.83397550 0.16688000 1.0
|
[
[
0,
0,
3.9432265
],
[
0,
0,
0
],
[
1.2202663325034456e-15,
3.4335553356310644,
1.8672597039040015
],
[
2.973546002131679,
1.7167776678155322,
6.0191932960960015
],
[
1.492500050665945,
4.295254116882379,
1.3160912766400017
],
[
8.425468885285868e-16,
1.7101680737944422,
1.3160912766400006
],
[
-1.4925000506659434,
4.295254116882378,
1.3160912766400017
],
[
2.973546002131679,
3.4401649296521537,
6.570361723360002
],
[
2.973546002131679,
1.7167776678155322,
4.270143636209002
],
[
1.2202663325034456e-15,
3.4335553356310644,
3.616309363791001
],
[
4.466046052797624,
0.8550788865642175,
6.570361723360002
],
[
1.4810459514657348,
0.8550788865642176,
6.5703617233600005
]
] |
[
[
5.947092004263357,
0,
1.6846740539022668e-15
],
[
-2.973546002131678,
5.150333003446597,
3.6415437257285635e-16
],
[
0,
0,
7.886453
]
] |
[
37,
49,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.07922
| 3.9987
| 0
| 164
| 164
|
[
"In",
"Mo",
"O",
"Rb"
] |
mp-21883
|
mp-21883
|
VGaFe2
|
# generated using pymatgen
data_VGaFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04244037
_cell_length_b 4.04244037
_cell_length_c 4.04244037
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VGaFe2
_chemical_formula_sum 'V1 Ga1 Fe2'
_cell_volume 46.71064562
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.25000000 0.25000000 0.25000000 1
Fe Fe3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_VGaFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71687400
_cell_length_b 5.71687400
_cell_length_c 5.71687400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VGaFe2
_chemical_formula_sum 'V4 Ga4 Fe8'
_cell_volume 186.84258214
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.00000000 1.0
V V1 1 0.00000000 0.00000000 0.50000000 1.0
V V2 1 0.50000000 0.50000000 0.50000000 1.0
V V3 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe8 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe10 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe11 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe12 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe13 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe14 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.3339040358025103,
1.6503193703546064,
4.0424403700000004
],
[
0,
0,
0
],
[
3.500856053703765,
2.475479055531909,
6.063660555
],
[
1.1669520179012551,
0.8251596851773029,
2.0212201850000007
]
] |
[
[
3.500856053703765,
0,
2.0212201850000002
],
[
1.1669520179012551,
3.3006387407092115,
2.0212201850000002
],
[
0,
0,
4.04244037
]
] |
[
23,
31,
26,
26
] |
[
1,
1,
1
] | -0.298427
| 0
| 0
| 225
| 225
|
[
"V",
"Ga",
"Fe"
] |
mp-6931
|
mp-6931
|
Sr(AlSi)2
|
# generated using pymatgen
data_Sr(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20633031
_cell_length_b 4.20633031
_cell_length_c 7.44788900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000495
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AlSi)2
_chemical_formula_sum 'Sr1 Al2 Si2'
_cell_volume 114.12230990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.66666700 0.33333300 0.37422100 1
Al Al2 1 0.33333300 0.66666700 0.62577900 1
Si Si3 1 0.66666700 0.33333300 0.72369800 1
Si Si4 1 0.33333300 0.66666700 0.27630200 1
|
# generated using pymatgen
data_Sr(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20633031
_cell_length_b 4.20633031
_cell_length_c 7.44788900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AlSi)2
_chemical_formula_sum 'Sr1 Al2 Si2'
_cell_volume 114.12231534
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.66666667 0.33333333 0.37422100 1.0
Al Al2 1 0.33333333 0.66666667 0.62577900 1.0
Si Si3 1 0.66666667 0.33333333 0.72369800 1.0
Si Si4 1 0.33333333 0.66666667 0.27630200 1.0
|
[
[
0,
0,
0
],
[
-3.662564696844371e-16,
2.4285259973457887,
4.660732530531
],
[
2.1031649976428133,
1.2142629986728941,
2.787156469469001
],
[
-3.662564696844371e-16,
2.4285259973457887,
2.057866626478
],
[
2.1031649976428133,
1.2142629986728941,
5.390022373522
]
] |
[
[
4.206329995285627,
0,
1.191556310231708e-15
],
[
-2.103164997642814,
3.6427889960186834,
2.5756344751489977e-16
],
[
0,
0,
7.447889
]
] |
[
38,
13,
13,
14,
14
] |
[
1,
1,
1
] | -0.26715
| 0
| 0
| 164
| 164
|
[
"Sr",
"Al",
"Si"
] |
mp-1083
|
mp-1083
|
NpB2
|
# generated using pymatgen
data_NpB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04285772
_cell_length_b 3.04285772
_cell_length_c 3.99071800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999382
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpB2
_chemical_formula_sum 'Np1 B2'
_cell_volume 31.99963238
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.33333300 0.66666700 0.50000000 1
B B2 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_NpB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04285772
_cell_length_b 3.04285772
_cell_length_c 3.99071800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpB2
_chemical_formula_sum 'Np1 B2'
_cell_volume 31.99963047
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.33333333 0.66666667 0.50000000 1.0
B B2 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.521429002117683,
0.8783973345233034,
1.9953590000000008
],
[
5.535254475428588e-16,
1.756794669046607,
1.9953590000000005
]
] |
[
[
3.0428580042353652,
0,
8.619715191507481e-16
],
[
-1.5214290021176817,
2.63519200356991,
1.8632129835294067e-16
],
[
0,
0,
3.990718
]
] |
[
93,
5,
5
] |
[
1,
1,
1
] | -0.407968
| 0
| 0
| 191
| 191
|
[
"B",
"Np"
] |
mp-1079754
|
mp-1079754
|
NiPSe3
|
# generated using pymatgen
data_NiPSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16327728
_cell_length_b 6.16327728
_cell_length_c 6.93231534
_cell_angle_alpha 81.51156731
_cell_angle_beta 81.51156731
_cell_angle_gamma 120.03129151
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiPSe3
_chemical_formula_sum 'Ni2 P2 Se6'
_cell_volume 217.80825324
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.66664900 0.33335100 0.00000000 1
Ni Ni1 1 0.33335100 0.66664900 0.00000000 1
P P2 1 0.05641300 0.05641300 0.83079600 1
P P3 1 0.94358700 0.94358700 0.16920400 1
Se Se4 1 0.71845000 0.71845000 0.76885100 1
Se Se5 1 0.28155000 0.28155000 0.23114900 1
Se Se6 1 0.07724400 0.43554600 0.76895200 1
Se Se7 1 0.43554600 0.07724400 0.76895200 1
Se Se8 1 0.92275600 0.56445400 0.23104800 1
Se Se9 1 0.56445400 0.92275600 0.23104800 1
|
# generated using pymatgen
data_NiPSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16036200
_cell_length_b 10.67679200
_cell_length_c 6.93231534
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.17907682
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiPSe3
_chemical_formula_sum 'Ni4 P4 Se12'
_cell_volume 435.61650605
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.83333333 0.00000000 1.0
Ni Ni1 1 0.00000000 0.66666667 0.00000000 1.0
Ni Ni2 1 0.00000000 0.33333333 0.00000000 1.0
Ni Ni3 1 0.50000000 0.16666667 0.00000000 1.0
P P4 1 0.05641300 0.00000000 0.16920400 1.0
P P5 1 0.94358700 0.00000000 0.83079600 1.0
P P6 1 0.55641300 0.50000000 0.16920400 1.0
P P7 1 0.44358700 0.50000000 0.83079600 1.0
Se Se8 1 0.71845000 0.00000000 0.23114900 1.0
Se Se9 1 0.28155000 0.00000000 0.76885100 1.0
Se Se10 1 0.75639500 0.67915100 0.23104800 1.0
Se Se11 1 0.25639500 0.82084900 0.23104800 1.0
Se Se12 1 0.74360500 0.82084900 0.76895200 1.0
Se Se13 1 0.24360500 0.67915100 0.76895200 1.0
Se Se14 1 0.21845000 0.50000000 0.23114900 1.0
Se Se15 1 0.78155000 0.50000000 0.76885100 1.0
Se Se16 1 0.25639500 0.17915100 0.23104800 1.0
Se Se17 1 0.75639500 0.32084900 0.23104800 1.0
Se Se18 1 0.24360500 0.32084900 0.76895200 1.0
Se Se19 1 0.74360500 0.17915100 0.76895200 1.0
|
[
[
5.885525361718279,
3.55893066593888,
1.819519489476887
],
[
2.9427626808591394,
1.77946533296944,
7.842075084738443
],
[
8.496267900346805,
5.338395998908321,
3.799610166044831
],
[
0.33202014223061427,
8.557657705014284e-17,
5.8619844081705
],
[
4.5998323464509205,
5.33839599890832,
3.024443215526322
],
[
4.228455696126497,
2.2532345595080338e-18,
6.6371513586890085
],
[
4.3765060866005205,
1.9127579632008491,
2.9547013846487813
],
[
7.3192687674596595,
3.425638035707471,
3.8644611293872244
],
[
4.451781955976897,
3.4256380357074714,
6.706893189566549
],
[
1.509019275117758,
1.9127579632008491,
5.7971334448281056
]
] |
[
[
5.885525361718279,
0,
1.8195194894768867
],
[
2.9427626808591394,
5.338395998908321,
0.9097597447384435
],
[
0,
0,
6.93231534
]
] |
[
28,
28,
15,
15,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.404473
| 0
| 0.053722
| 12
| 12
|
[
"Ni",
"P",
"Se"
] |
mp-551092
|
mp-551092
|
KLiZnO2
|
# generated using pymatgen
data_KLiZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73799353
_cell_length_b 5.73799353
_cell_length_c 8.33498711
_cell_angle_alpha 61.39542036
_cell_angle_beta 61.39542036
_cell_angle_gamma 34.33233728
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiZnO2
_chemical_formula_sum 'K2 Li2 Zn2 O4'
_cell_volume 133.94125971
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83651500 0.83651500 0.62993200 1
K K1 1 0.16348500 0.16348500 0.37006800 1
Li Li2 1 0.34112000 0.34112000 0.94500700 1
Li Li3 1 0.65888000 0.65888000 0.05499300 1
Zn Zn4 1 0.04411700 0.04411700 0.81754100 1
Zn Zn5 1 0.95588300 0.95588300 0.18245900 1
O O6 1 0.46143700 0.46143700 0.30664500 1
O O7 1 0.53856300 0.53856300 0.69335500 1
O O8 1 0.83799300 0.83799300 0.06214900 1
O O9 1 0.16200700 0.16200700 0.93785100 1
|
# generated using pymatgen
data_KLiZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.96476399
_cell_length_b 3.38706800
_cell_length_c 8.33498711
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.07173738
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiZnO2
_chemical_formula_sum 'K4 Li4 Zn4 O8'
_cell_volume 267.88251886
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16348500 0.00000000 0.62993200 1.0
K K1 1 0.83651500 0.00000000 0.37006800 1.0
K K2 1 0.66348500 0.50000000 0.62993200 1.0
K K3 1 0.33651500 0.50000000 0.37006800 1.0
Li Li4 1 0.15888000 0.50000000 0.94500700 1.0
Li Li5 1 0.84112000 0.50000000 0.05499300 1.0
Li Li6 1 0.65888000 0.00000000 0.94500700 1.0
Li Li7 1 0.34112000 0.00000000 0.05499300 1.0
Zn Zn8 1 0.95588300 0.00000000 0.81754100 1.0
Zn Zn9 1 0.04411700 0.00000000 0.18245900 1.0
Zn Zn10 1 0.45588300 0.50000000 0.81754100 1.0
Zn Zn11 1 0.54411700 0.50000000 0.18245900 1.0
O O12 1 0.03856300 0.50000000 0.30664500 1.0
O O13 1 0.96143700 0.50000000 0.69335500 1.0
O O14 1 0.66200700 0.50000000 0.06214900 1.0
O O15 1 0.33799300 0.50000000 0.93785100 1.0
O O16 1 0.53856300 0.00000000 0.30664500 1.0
O O17 1 0.46143700 0.00000000 0.69335500 1.0
O O18 1 0.16200700 0.00000000 0.06214900 1.0
O O19 1 0.83799300 0.00000000 0.93785100 1.0
|
[
[
3.7575372845073174,
3.760302837851303,
6.306048707024043
],
[
0.9728269915306537,
1.6343855978599544,
3.312614448451613
],
[
1.6588641455752842,
2.0108862984766787,
7.866577995647948
],
[
3.0715001304626863,
3.3838021372345786,
1.752085159827709
],
[
0.2803551575371799,
0.5083145178548928,
6.309928769520595
],
[
4.450009118500791,
4.886373917856365,
3.3087343859550606
],
[
2.6247673238811595,
4.156504940635247,
3.6857358487462295
],
[
2.105596952156812,
1.2381834950760116,
5.932927306729427
],
[
3.1400199134655584,
1.4126800872175278,
1.455502227801939
],
[
1.5903443625724127,
3.9820083484937303,
8.163160927673717
]
] |
[
[
3.3001400249959647,
0,
0.7624338893924204
],
[
1.4302242510420065,
5.3946884357112594,
1.3328034452447959
],
[
0,
0,
7.5234258208384395
]
] |
[
19,
19,
3,
3,
30,
30,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.813747
| 2.3118
| 0
| 12
| 12
|
[
"K",
"Li",
"Zn",
"O"
] |
mp-1188596
|
mp-1188596
|
Er2Si5Ni3
|
# generated using pymatgen
data_Er2Si5Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84378312
_cell_length_b 7.84378312
_cell_length_c 7.84378312
_cell_angle_alpha 138.07058986
_cell_angle_beta 104.32817105
_cell_angle_gamma 90.49022447
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Si5Ni3
_chemical_formula_sum 'Er4 Si10 Ni6'
_cell_volume 298.28592256
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.86757200 0.63048800 0.23708400 1
Er Er1 1 0.13242800 0.36951200 0.76291600 1
Er Er2 1 0.39340400 0.13048800 0.26291600 1
Er Er3 1 0.60659600 0.86951200 0.73708400 1
Si Si4 1 0.50000000 0.75000000 0.25000000 1
Si Si5 1 0.50000000 0.25000000 0.75000000 1
Si Si6 1 0.23637700 0.98637700 0.75000000 1
Si Si7 1 0.76362300 0.51362300 0.75000000 1
Si Si8 1 0.76362300 0.01362300 0.25000000 1
Si Si9 1 0.23637700 0.48637700 0.25000000 1
Si Si10 1 0.04226000 0.89142900 0.15083200 1
Si Si11 1 0.95774000 0.10857100 0.84916800 1
Si Si12 1 0.74059700 0.39142900 0.34916800 1
Si Si13 1 0.25940300 0.60857100 0.65083200 1
Ni Ni14 1 0.00000000 0.75000000 0.75000000 1
Ni Ni15 1 0.00000000 0.25000000 0.25000000 1
Ni Ni16 1 0.25082100 0.86648700 0.38433500 1
Ni Ni17 1 0.74917900 0.13351300 0.61566500 1
Ni Ni18 1 0.48215200 0.36648700 0.11566500 1
Ni Ni19 1 0.51784800 0.63351300 0.88433500 1
|
# generated using pymatgen
data_Er2Si5Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61289800
_cell_length_b 9.62278800
_cell_length_c 11.04522800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Si5Ni3
_chemical_formula_sum 'Er8 Si20 Ni12'
_cell_volume 596.57184553
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.73708400 0.13048800 1.0
Er Er1 1 0.50000000 0.26291600 0.86951200 1.0
Er Er2 1 0.00000000 0.26291600 0.13048800 1.0
Er Er3 1 0.00000000 0.73708400 0.86951200 1.0
Er Er4 1 0.00000000 0.23708400 0.63048800 1.0
Er Er5 1 0.00000000 0.76291600 0.36951200 1.0
Er Er6 1 0.50000000 0.76291600 0.63048800 1.0
Er Er7 1 0.50000000 0.23708400 0.36951200 1.0
Si Si8 1 0.75000000 0.50000000 0.00000000 1.0
Si Si9 1 0.25000000 0.50000000 0.00000000 1.0
Si Si10 1 0.25000000 0.50000000 0.73637700 1.0
Si Si11 1 0.25000000 0.50000000 0.26362300 1.0
Si Si12 1 0.75000000 0.50000000 0.26362300 1.0
Si Si13 1 0.75000000 0.50000000 0.73637700 1.0
Si Si14 1 0.00000000 0.15083150 0.89142850 1.0
Si Si15 1 0.00000000 0.84916850 0.10857150 1.0
Si Si16 1 0.50000000 0.84916850 0.89142850 1.0
Si Si17 1 0.50000000 0.15083150 0.10857150 1.0
Si Si18 1 0.25000000 0.00000000 0.50000000 1.0
Si Si19 1 0.75000000 0.00000000 0.50000000 1.0
Si Si20 1 0.75000000 0.00000000 0.23637700 1.0
Si Si21 1 0.75000000 0.00000000 0.76362300 1.0
Si Si22 1 0.25000000 0.00000000 0.76362300 1.0
Si Si23 1 0.25000000 0.00000000 0.23637700 1.0
Si Si24 1 0.50000000 0.65083150 0.39142850 1.0
Si Si25 1 0.50000000 0.34916850 0.60857150 1.0
Si Si26 1 0.00000000 0.34916850 0.39142850 1.0
Si Si27 1 0.00000000 0.65083150 0.60857150 1.0
Ni Ni28 1 0.75000000 0.00000000 0.00000000 1.0
Ni Ni29 1 0.25000000 0.00000000 0.00000000 1.0
Ni Ni30 1 0.00000000 0.38433450 0.86648650 1.0
Ni Ni31 1 0.00000000 0.61566550 0.13351350 1.0
Ni Ni32 1 0.50000000 0.61566550 0.86648650 1.0
Ni Ni33 1 0.50000000 0.38433450 0.13351350 1.0
Ni Ni34 1 0.25000000 0.50000000 0.50000000 1.0
Ni Ni35 1 0.75000000 0.50000000 0.50000000 1.0
Ni Ni36 1 0.50000000 0.88433450 0.36648650 1.0
Ni Ni37 1 0.50000000 0.11566550 0.63351350 1.0
Ni Ni38 1 0.00000000 0.11566550 0.36648650 1.0
Ni Ni39 1 0.00000000 0.88433450 0.63351350 1.0
|
[
[
4.676497411364194,
4.401140512113629,
3.482406737842617
],
[
2.8264725380322204,
2.8543318485904137,
8.310774354494633
],
[
0.9834351246175563,
0.9608276937833149,
5.277122326391545
],
[
6.519534824778859,
6.294644666920727,
6.5160587659457025
],
[
2.4411525209466753,
3.6277361803520214,
5.394526945463447
],
[
5.061817428449739,
3.627736180352021,
6.398654146873802
],
[
4.27630269577675,
5.540445570497904,
8.448763825109419
],
[
0.6060023461166018,
1.7150267902061394,
2.3402900658174777
],
[
3.226667253619665,
1.715026790206139,
3.3444172672278305
],
[
6.896967603279814,
5.540445570497903,
9.45289102651977
],
[
5.258944390112527,
1.8820912967837111,
9.806057516204632
],
[
2.244025559283889,
5.373381063920332,
1.987123576132616
],
[
4.217669448828852,
6.948848843268329,
4.679898786749393
],
[
3.285300500567562,
0.30662351743571353,
7.1132823055878545
],
[
1.3103324537515317,
2.6660504529962945e-16,
0.5020636007051771
],
[
3.930997361254595,
5.396815221766257e-17,
1.5061908021155306
],
[
5.712724726399141,
3.757231851045867,
8.62173923362691
],
[
1.7902452229972736,
3.4982405096581752,
3.17144185871034
],
[
3.615250272514398,
5.435640272247532,
6.252148589676651
],
[
3.8877196768820173,
1.8198320884565093,
5.541032502660598
]
] |
[
[
5.241329815006127,
0,
2.0082544028207074
],
[
2.2616401343902877,
7.255472360704043,
1.9411435699534727
],
[
0,
0,
7.843783119563069
]
] |
[
68,
68,
68,
68,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.745954
| 0
| 0.008026
| 72
| 72
|
[
"Er",
"Ni",
"Si"
] |
mp-1025926
|
mp-1025926
|
Te2Mo2WS4
|
# generated using pymatgen
data_Te2Mo2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30001987
_cell_length_b 3.30001987
_cell_length_c 30.26710600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999734
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo2WS4
_chemical_formula_sum 'Te2 Mo2 W1 S4'
_cell_volume 285.45302527
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05235200 1
Te Te1 1 0.33333300 0.66666700 0.17887500 1
Mo Mo2 1 0.00000000 0.00000000 0.11559100 1
Mo Mo3 1 0.33333300 0.66666700 0.34704900 1
W W4 1 0.00000000 0.00000000 0.57831200 1
S S5 1 0.00000000 0.00000000 0.39755300 1
S S6 1 0.33333300 0.66666700 0.52757500 1
S S7 1 0.33333300 0.66666700 0.62903700 1
S S8 1 0.00000000 0.00000000 0.29649600 1
|
# generated using pymatgen
data_Te2Mo2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30001987
_cell_length_b 3.30001987
_cell_length_c 30.26710600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo2WS4
_chemical_formula_sum 'Te2 Mo2 W1 S4'
_cell_volume 285.45301806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05235200 1.0
Te Te1 1 0.33333333 0.66666667 0.17887500 1.0
Mo Mo2 1 0.00000000 0.00000000 0.11559100 1.0
Mo Mo3 1 0.33333333 0.66666667 0.34704900 1.0
W W4 1 0.00000000 0.00000000 0.57831200 1.0
S S5 1 0.00000000 0.00000000 0.39755300 1.0
S S6 1 0.33333333 0.66666667 0.52757500 1.0
S S7 1 0.33333333 0.66666667 0.62903700 1.0
S S8 1 0.00000000 0.00000000 0.29649600 1.0
|
[
[
1.6500100013401098,
0.9526336673706465,
28.682562466688
],
[
1.6500100013401098,
0.9526336673706465,
24.85307741425
],
[
0,
0,
26.768500950354
],
[
1.6500100013401098,
0.9526336673706465,
19.762937129805998
],
[
0,
0,
12.763275394927998
],
[
0,
0,
18.234327208382
],
[
1.6500100013401098,
0.9526336673706465,
14.298937552049999
],
[
1.6500100013401098,
0.9526336673706465,
11.227976443077997
],
[
0,
0,
21.293030139423998
]
] |
[
[
3.3000200026802213,
0,
9.348195844100592e-16
],
[
-1.650010001340111,
2.857901002111939,
2.0206793854590825e-16
],
[
0,
0,
30.267106
]
] |
[
52,
52,
42,
42,
74,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.900276
| 0
| 0.07047
| 156
| 156
|
[
"Mo",
"S",
"Te",
"W"
] |
mp-1101973
|
mp-1101973
|
YbAsPt
|
# generated using pymatgen
data_YbAsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30925226
_cell_length_b 4.30925226
_cell_length_c 15.56882200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000394
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAsPt
_chemical_formula_sum 'Yb4 As4 Pt4'
_cell_volume 250.37456242
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.50000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Yb Yb2 1 0.00000000 0.00000000 0.25000000 1
Yb Yb3 1 0.00000000 0.00000000 0.75000000 1
As As4 1 0.33333300 0.66666700 0.87081600 1
As As5 1 0.66666700 0.33333300 0.12918400 1
As As6 1 0.66666700 0.33333300 0.37081600 1
As As7 1 0.33333300 0.66666700 0.62918400 1
Pt Pt8 1 0.33333300 0.66666700 0.37816400 1
Pt Pt9 1 0.66666700 0.33333300 0.62183600 1
Pt Pt10 1 0.66666700 0.33333300 0.87816400 1
Pt Pt11 1 0.33333300 0.66666700 0.12183600 1
|
# generated using pymatgen
data_YbAsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30925226
_cell_length_b 4.30925226
_cell_length_c 15.56882200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAsPt
_chemical_formula_sum 'Yb4 As4 Pt4'
_cell_volume 250.37457273
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb2 1 0.00000000 0.00000000 0.25000000 1.0
Yb Yb3 1 0.00000000 0.00000000 0.75000000 1.0
As As4 1 0.33333333 0.66666667 0.87081600 1.0
As As5 1 0.66666667 0.33333333 0.12918400 1.0
As As6 1 0.66666667 0.33333333 0.37081600 1.0
As As7 1 0.33333333 0.66666667 0.62918400 1.0
Pt Pt8 1 0.33333333 0.66666667 0.37816400 1.0
Pt Pt9 1 0.66666667 0.33333333 0.62183600 1.0
Pt Pt10 1 0.66666667 0.33333333 0.87816400 1.0
Pt Pt11 1 0.33333333 0.66666667 0.12183600 1.0
|
[
[
0,
0,
7.784411
],
[
0,
0,
0
],
[
0,
0,
11.676616500000002
],
[
0,
0,
3.8922055
],
[
2.1546260016853775,
1.243974000852661,
2.011242701248002
],
[
9.690411461192176e-17,
2.4879480017053215,
13.557579298752001
],
[
9.690411461192176e-17,
2.4879480017053215,
9.795653701248002
],
[
2.1546260016853775,
1.243974000852661,
5.773168298752004
],
[
2.1546260016853775,
1.243974000852661,
9.681253997192002
],
[
9.690411461192176e-17,
2.4879480017053215,
5.887568002808
],
[
9.690411461192176e-17,
2.4879480017053215,
1.8968429971920033
],
[
2.1546260016853775,
1.243974000852661,
13.671979002808001
]
] |
[
[
4.309252003370755,
0,
1.2207117422432247e-15
],
[
-2.154626001685378,
3.731922002557983,
2.638655993463749e-16
],
[
0,
0,
15.568822
]
] |
[
70,
70,
70,
70,
33,
33,
33,
33,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.074827
| 0
| 0
| 194
| 194
|
[
"As",
"Pt",
"Yb"
] |
mp-1218566
|
mp-1218566
|
SrEu3(NiO4)2
|
# generated using pymatgen
data_SrEu3(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76451127
_cell_length_b 6.76451127
_cell_length_c 5.38033400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.91539428
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEu3(NiO4)2
_chemical_formula_sum 'Sr1 Eu3 Ni2 O8'
_cell_volume 180.30455024
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35816200 0.64183800 0.00000000 1
Eu Eu1 1 0.86077000 0.13923000 0.50000000 1
Eu Eu2 1 0.14054100 0.85945900 0.50000000 1
Eu Eu3 1 0.63982000 0.36018000 0.00000000 1
Ni Ni4 1 0.49713300 0.50286700 0.50000000 1
Ni Ni5 1 0.99932300 0.00067700 0.00000000 1
O O6 1 0.67320400 0.32679600 0.50000000 1
O O7 1 0.16177100 0.83822900 0.00000000 1
O O8 1 0.82837500 0.17162500 0.00000000 1
O O9 1 0.32720800 0.67279200 0.50000000 1
O O10 1 0.24986300 0.24301600 0.25345200 1
O O11 1 0.75698400 0.75013700 0.74654800 1
O O12 1 0.24986300 0.24301600 0.74654800 1
O O13 1 0.75698400 0.75013700 0.25345200 1
|
# generated using pymatgen
data_SrEu3(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40384400
_cell_length_b 12.40294001
_cell_length_c 5.38033400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEu3(NiO4)2
_chemical_formula_sum 'Sr2 Eu6 Ni4 O16'
_cell_volume 360.60910100
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14183800 0.00000000 1.0
Sr Sr1 1 0.00000000 0.64183800 0.00000000 1.0
Eu Eu2 1 0.00000000 0.13923000 0.50000000 1.0
Eu Eu3 1 0.50000000 0.35945900 0.50000000 1.0
Eu Eu4 1 0.00000000 0.36018000 0.00000000 1.0
Eu Eu5 1 0.50000000 0.63923000 0.50000000 1.0
Eu Eu6 1 0.00000000 0.85945900 0.50000000 1.0
Eu Eu7 1 0.50000000 0.86018000 0.00000000 1.0
Ni Ni8 1 0.50000000 0.00286700 0.50000000 1.0
Ni Ni9 1 0.00000000 0.00067700 0.00000000 1.0
Ni Ni10 1 0.00000000 0.50286700 0.50000000 1.0
Ni Ni11 1 0.50000000 0.50067700 0.00000000 1.0
O O12 1 0.00000000 0.32679600 0.50000000 1.0
O O13 1 0.50000000 0.33822900 0.00000000 1.0
O O14 1 0.00000000 0.17162500 0.00000000 1.0
O O15 1 0.50000000 0.17279200 0.50000000 1.0
O O16 1 0.25356050 0.49657650 0.74654800 1.0
O O17 1 0.74643950 0.49657650 0.25345200 1.0
O O18 1 0.25356050 0.49657650 0.25345200 1.0
O O19 1 0.74643950 0.49657650 0.74654800 1.0
O O20 1 0.50000000 0.82679600 0.50000000 1.0
O O21 1 0.00000000 0.83822900 0.00000000 1.0
O O22 1 0.50000000 0.67162500 0.00000000 1.0
O O23 1 0.00000000 0.67279200 0.50000000 1.0
O O24 1 0.75356050 0.99657650 0.74654800 1.0
O O25 1 0.24643950 0.99657650 0.25345200 1.0
O O26 1 0.75356050 0.99657650 0.25345200 1.0
O O27 1 0.24643950 0.99657650 0.74654800 1.0
|
[
[
5.380334000000001,
3.179702235177563,
0.5335632193050699
],
[
2.6901670000000006,
0.6897533991502096,
1.5831267565116813
],
[
2.690167000000002,
4.2578091408478045,
3.0080416210778824
],
[
5.380334000000001,
1.7843523616025456,
4.095457840697963
],
[
2.690167000000001,
2.491231936870419,
-1.0466185553066163
],
[
5.380334,
0.003353896798281943,
0.007697887051341472
],
[
2.6901670000000006,
1.6189661123945402,
3.7158621814335375
],
[
5.380334000000002,
4.152634504174968,
2.766644069970053
],
[
5.380334,
0.850240085679485,
1.9514769057409844
],
[
2.6901670000000015,
3.3330501251243816,
0.8855283534073647
],
[
4.016677587032002,
3.7162216876990635,
5.099071915449974
],
[
1.363656412968,
1.2039151910356054,
6.193660165350473
],
[
1.3636564129680016,
3.7162216876990635,
5.099071915449974
],
[
4.016677587032001,
1.2039151910356054,
6.193660165350473
]
] |
[
[
5.380334,
0,
3.294504405721838e-16
],
[
1.896694874642647e-15,
4.954057309130283,
-2.1584360535266693
],
[
0,
0,
6.76451127
]
] |
[
38,
63,
63,
63,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.454313
| 0
| 0.056194
| 38
| 38
|
[
"Eu",
"Ni",
"O",
"Sr"
] |
mp-1086653
|
mp-1086653
|
Yb(BC)2
|
# generated using pymatgen
data_Yb(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78217100
_cell_length_b 3.78217100
_cell_length_c 7.40314000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(BC)2
_chemical_formula_sum 'Yb2 B4 C4'
_cell_volume 105.90056643
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.75000000 1
Yb Yb1 1 0.00000000 0.00000000 0.25000000 1
B B2 1 0.21900600 0.50000000 0.00000000 1
B B3 1 0.78099400 0.50000000 0.00000000 1
B B4 1 0.50000000 0.21900600 0.50000000 1
B B5 1 0.50000000 0.78099400 0.50000000 1
C C6 1 0.50000000 0.18437000 0.00000000 1
C C7 1 0.50000000 0.81563000 0.00000000 1
C C8 1 0.81563000 0.50000000 0.50000000 1
C C9 1 0.18437000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Yb(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78217100
_cell_length_b 3.78217100
_cell_length_c 7.40314000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(BC)2
_chemical_formula_sum 'Yb2 B4 C4'
_cell_volume 105.90056643
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.75000000 1.0
Yb Yb1 1 0.00000000 0.00000000 0.25000000 1.0
B B2 1 0.21900600 0.50000000 0.00000000 1.0
B B3 1 0.78099400 0.50000000 0.00000000 1.0
B B4 1 0.50000000 0.21900600 0.50000000 1.0
B B5 1 0.50000000 0.78099400 0.50000000 1.0
C C6 1 0.50000000 0.18437000 0.00000000 1.0
C C7 1 0.50000000 0.81563000 0.00000000 1.0
C C8 1 0.81563000 0.50000000 0.50000000 1.0
C C9 1 0.18437000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
5.5523549999999995
],
[
0,
0,
1.850785
],
[
0.8283181420259998,
1.8910855,
1.665154482898398e-16
],
[
2.9538528579739998,
1.8910855,
2.9666691260795464e-16
],
[
1.8910855,
0.828318142026,
3.70157
],
[
1.8910854999999998,
2.9538528579739998,
3.7015700000000002
],
[
1.8910855,
0.69731886727,
1.584940561638118e-16
],
[
1.8910854999999998,
3.08485213273,
3.0468830473398263e-16
],
[
3.08485213273,
1.8910855,
3.7015700000000002
],
[
0.6973188672699999,
1.8910855,
3.70157
]
] |
[
[
3.782171,
0,
2.315911804488972e-16
],
[
-2.315911804488972e-16,
3.782171,
2.315911804488972e-16
],
[
0,
0,
7.40314
]
] |
[
70,
70,
5,
5,
5,
5,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.27335
| 0
| 0.018226
| 131
| 131
|
[
"B",
"C",
"Yb"
] |
mp-1523086
|
mp-1523086
|
Eu2ZnWO6
|
# generated using pymatgen
data_Eu2ZnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68977929
_cell_length_b 5.68977929
_cell_length_c 5.68977929
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2ZnWO6
_chemical_formula_sum 'Eu2 Zn1 W1 O6'
_cell_volume 130.24805986
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn2 1 -0.00000000 -0.00000000 0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74187556 0.25812444 0.25812444 1
O O5 1 0.25812444 0.74187556 0.74187556 1
O O6 1 0.74187556 0.25812444 0.74187556 1
O O7 1 0.25812444 0.74187556 0.25812444 1
O O8 1 0.74187556 0.74187556 0.25812444 1
O O9 1 0.25812444 0.25812444 0.74187556 1
|
# generated using pymatgen
data_Eu2ZnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04656304
_cell_length_b 8.04656304
_cell_length_c 8.04656304
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2ZnWO6
_chemical_formula_sum 'Eu8 Zn4 W4 O24'
_cell_volume 520.99223921
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.00000000 0.50000000 0.00000000 1.0
W W13 1 0.00000000 0.00000000 0.50000000 1.0
W W14 1 0.50000000 0.50000000 0.50000000 1.0
W W15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.25812444 0.00000000 1.0
O O17 1 0.00000000 0.74187556 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.24187556 1.0
O O19 1 0.00000000 0.50000000 0.75812444 1.0
O O20 1 0.74187556 0.00000000 0.00000000 1.0
O O21 1 0.75812444 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.75812444 0.50000000 1.0
O O23 1 0.00000000 0.24187556 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.74187556 1.0
O O25 1 0.00000000 0.00000000 0.25812444 1.0
O O26 1 0.74187556 0.50000000 0.50000000 1.0
O O27 1 0.75812444 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.25812444 0.50000000 1.0
O O29 1 0.50000000 0.74187556 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.74187556 1.0
O O31 1 0.50000000 0.50000000 0.25812444 1.0
O O32 1 0.24187556 0.00000000 0.50000000 1.0
O O33 1 0.25812444 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.75812444 0.00000000 1.0
O O35 1 0.50000000 0.24187556 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.24187556 1.0
O O37 1 0.50000000 0.00000000 0.75812444 1.0
O O38 1 0.24187556 0.50000000 0.00000000 1.0
O O39 1 0.25812444 0.00000000 0.00000000 1.0
|
[
[
4.927493407066585,
3.4842640023887874,
8.534668935000001
],
[
1.642497802355528,
1.1614213341295945,
2.844889645
],
[
0,
0,
0
],
[
3.2849956047110562,
2.322842668259191,
5.68977929
],
[
2.4904354532240305,
3.446520410613364,
4.313560737954848
],
[
4.079555756198083,
1.199164925905019,
7.065997842045152
],
[
4.079555756198083,
1.199164925905019,
4.313560737954848
],
[
2.490435453224032,
3.446520410613364,
7.065997842045152
],
[
4.874115907685107,
3.446520410613363,
5.689779290000001
],
[
1.6958753017370056,
1.199164925905019,
5.68977929
]
] |
[
[
4.927493407066586,
0,
2.8448896450000003
],
[
1.6424978023555277,
4.645685336518384,
2.8448896450000003
],
[
0,
0,
5.68977929
]
] |
[
63,
63,
30,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.611538
| 0.4695
| 0
| 225
| 225
|
[
"Eu",
"O",
"W",
"Zn"
] |
mp-31089
|
mp-31089
|
Ho2Pd2Pb
|
# generated using pymatgen
data_Ho2Pd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94794600
_cell_length_b 7.94794600
_cell_length_c 3.57163400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Pd2Pb
_chemical_formula_sum 'Ho4 Pd4 Pb2'
_cell_volume 225.61956839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67029700 0.17029700 0.50000000 1
Ho Ho1 1 0.17029700 0.32970300 0.50000000 1
Ho Ho2 1 0.82970300 0.67029700 0.50000000 1
Ho Ho3 1 0.32970300 0.82970300 0.50000000 1
Pd Pd4 1 0.37440900 0.12559100 0.00000000 1
Pd Pd5 1 0.12559100 0.62559100 0.00000000 1
Pd Pd6 1 0.62559100 0.87440900 0.00000000 1
Pd Pd7 1 0.87440900 0.37440900 0.00000000 1
Pb Pb8 1 0.00000000 0.00000000 0.00000000 1
Pb Pb9 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ho2Pd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94794600
_cell_length_b 7.94794600
_cell_length_c 3.57163400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Pd2Pb
_chemical_formula_sum 'Ho4 Pd4 Pb2'
_cell_volume 225.61956839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17029700 0.67029700 0.50000000 1.0
Ho Ho1 1 0.32970300 0.17029700 0.50000000 1.0
Ho Ho2 1 0.67029700 0.82970300 0.50000000 1.0
Ho Ho3 1 0.82970300 0.32970300 0.50000000 1.0
Pd Pd4 1 0.12559100 0.37440900 0.00000000 1.0
Pd Pd5 1 0.62559100 0.12559100 0.00000000 1.0
Pd Pd6 1 0.87440900 0.62559100 0.00000000 1.0
Pd Pd7 1 0.37440900 0.87440900 0.00000000 1.0
Pb Pb8 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb9 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.7858169999999998,
5.327484359962,
1.3535113599620008
],
[
1.785817,
1.3535113599620003,
2.6204616400380005
],
[
1.7858169999999995,
6.594434640038001,
5.327484359962001
],
[
1.7858169999999998,
2.620461640038,
6.594434640038001
],
[
3.571634,
2.9757825139140004,
0.9981904860860005
],
[
-6.112153918622802e-17,
0.998190486086,
4.972163486086001
],
[
3.5716339999999995,
4.972163486086001,
6.949755513914002
],
[
3.5716339999999995,
6.949755513914001,
2.975782513914001
],
[
0,
0,
0
],
[
3.5716339999999995,
3.973973,
3.9739730000000004
]
] |
[
[
3.571634,
0,
2.186995072912929e-16
],
[
-4.866713314348005e-16,
7.947946,
4.866713314348005e-16
],
[
0,
0,
7.947946
]
] |
[
67,
67,
67,
67,
46,
46,
46,
46,
82,
82
] |
[
1,
1,
1
] | -0.844131
| 0
| 0
| 127
| 127
|
[
"Ho",
"Pb",
"Pd"
] |
mp-1187974
|
mp-1187974
|
ZnAg
|
# generated using pymatgen
data_ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91398968
_cell_length_b 2.91398968
_cell_length_c 4.50504000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999280
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAg
_chemical_formula_sum 'Zn1 Ag1'
_cell_volume 33.12877171
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91398968
_cell_length_b 2.91398968
_cell_length_c 4.50504000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAg
_chemical_formula_sum 'Zn1 Ag1'
_cell_volume 33.12876924
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.456994998561776,
0.8411963325666656,
2.2525200000000005
]
] |
[
[
2.9139899971235517,
0,
8.254661838030303e-16
],
[
-1.4569949985617756,
2.5235889976999966,
1.78430406718021e-16
],
[
0,
0,
4.50504
]
] |
[
30,
47
] |
[
1,
1,
1
] | -0.038408
| 0
| 0.016121
| 187
| 187
|
[
"Ag",
"Zn"
] |
mp-31058
|
mp-31058
|
Er3InN
|
# generated using pymatgen
data_Er3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76446900
_cell_length_b 4.76446900
_cell_length_c 4.76446900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3InN
_chemical_formula_sum 'Er3 In1 N1'
_cell_volume 108.15423173
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.00000000 1
Er Er1 1 0.00000000 0.50000000 0.50000000 1
Er Er2 1 0.50000000 0.00000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Er3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76446900
_cell_length_b 4.76446900
_cell_length_c 4.76446900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3InN
_chemical_formula_sum 'Er3 In1 N1'
_cell_volume 108.15423173
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.00000000 1.0
Er Er1 1 0.00000000 0.50000000 0.50000000 1.0
Er Er2 1 0.50000000 0.00000000 0.50000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.3822345,
2.3822345,
2.9173958552433953e-16
],
[
-1.4586979276216977e-16,
2.3822345,
2.3822345
],
[
2.3822345,
0,
2.3822345
],
[
0,
0,
0
],
[
2.3822345,
2.3822345,
2.3822345000000005
]
] |
[
[
4.764469,
0,
2.9173958552433953e-16
],
[
-2.9173958552433953e-16,
4.764469,
2.9173958552433953e-16
],
[
0,
0,
4.764469
]
] |
[
68,
68,
68,
49,
7
] |
[
1,
1,
1
] | -1.084737
| 0
| 0
| 221
| 221
|
[
"Er",
"In",
"N"
] |
mp-1181447
|
mp-1181447
|
EuH2
|
# generated using pymatgen
data_EuH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97549554
_cell_length_b 3.97549554
_cell_length_c 5.47575800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999238
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuH2
_chemical_formula_sum 'Eu2 H4'
_cell_volume 74.94755215
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.75000000 1
Eu Eu1 1 0.33333300 0.66666700 0.25000000 1
H H2 1 0.33333300 0.66666700 0.75000000 1
H H3 1 0.66666700 0.33333300 0.25000000 1
H H4 1 0.00000000 0.00000000 0.50000000 1
H H5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_EuH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97549554
_cell_length_b 3.97549554
_cell_length_c 5.47575800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuH2
_chemical_formula_sum 'Eu2 H4'
_cell_volume 74.94754631
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.75000000 1.0
Eu Eu1 1 0.33333333 0.66666667 0.25000000 1.0
H H2 1 0.33333333 0.66666667 0.75000000 1.0
H H3 1 0.66666667 0.33333333 0.25000000 1.0
H H4 1 0.00000000 0.00000000 0.50000000 1.0
H H5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.108409364135417e-15,
2.2952533320615833,
1.3689395000000004
],
[
1.9877479989413493,
1.1476266660307917,
4.106818500000001
],
[
1.9877479989413493,
1.1476266660307917,
1.3689395000000009
],
[
1.108409364135417e-15,
2.2952533320615833,
4.1068185
],
[
0,
0,
2.737879
],
[
0,
0,
0
]
] |
[
[
3.9754959978826983,
0,
1.1261663606724148e-15
],
[
-1.9877479989413482,
3.4428799980923754,
2.434288944042789e-16
],
[
0,
0,
5.475758
]
] |
[
63,
63,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.641436
| 0
| 0.032823
| 194
| 194
|
[
"Eu",
"H"
] |
mp-1184169
|
mp-1184169
|
ErLuHg2
|
# generated using pymatgen
data_ErLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19330191
_cell_length_b 5.19330191
_cell_length_c 5.19330191
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErLuHg2
_chemical_formula_sum 'Er1 Lu1 Hg2'
_cell_volume 99.04115938
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ErLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34443799
_cell_length_b 7.34443799
_cell_length_c 7.34443799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErLuHg2
_chemical_formula_sum 'Er4 Lu4 Hg8'
_cell_volume 396.16463666
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.50000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.50000000 1.0
Er Er2 1 0.50000000 0.50000000 0.50000000 1.0
Er Er3 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.9983542557214977,
2.120156626620214,
5.19330191
],
[
0,
0,
0
],
[
4.497531383582246,
3.180234939930322,
7.789952865000001
],
[
1.4991771278607482,
1.0600783133101066,
2.5966509549999994
]
] |
[
[
4.497531383582246,
0,
2.5966509550000008
],
[
1.499177127860748,
4.24031325324043,
2.5966509550000003
],
[
0,
0,
5.19330191
]
] |
[
68,
71,
80,
80
] |
[
1,
1,
1
] | -0.473493
| 0
| 0.0049
| 225
| 225
|
[
"Er",
"Hg",
"Lu"
] |
mp-1018713
|
mp-1018713
|
HfCuSn
|
# generated using pymatgen
data_HfCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49211191
_cell_length_b 4.49211191
_cell_length_c 6.40090700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999861
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCuSn
_chemical_formula_sum 'Hf2 Cu2 Sn2'
_cell_volume 111.85960682
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.49918900 1
Hf Hf1 1 0.00000000 0.00000000 0.99918900 1
Cu Cu2 1 0.66666700 0.33333300 0.19694800 1
Cu Cu3 1 0.33333300 0.66666700 0.69694800 1
Sn Sn4 1 0.66666700 0.33333300 0.75566400 1
Sn Sn5 1 0.33333300 0.66666700 0.25566400 1
|
# generated using pymatgen
data_HfCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49211191
_cell_length_b 4.49211191
_cell_length_c 6.40090700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCuSn
_chemical_formula_sum 'Hf2 Cu2 Sn2'
_cell_volume 111.85960546
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.49918900 1.0
Hf Hf1 1 0.00000000 0.00000000 0.99918900 1.0
Cu Cu2 1 0.66666667 0.33333333 0.19694800 1.0
Cu Cu3 1 0.33333333 0.66666667 0.69694800 1.0
Sn Sn4 1 0.66666667 0.33333333 0.75566400 1.0
Sn Sn5 1 0.33333333 0.66666667 0.25566400 1.0
|
[
[
0,
0,
3.2056446355770007
],
[
0,
0,
0.0051911355770007505
],
[
1.906174773418421e-15,
2.5935220023052623,
5.140261168164001
],
[
2.2460560021892824,
1.2967610011526312,
1.9398076681640009
],
[
1.906174773418421e-15,
2.5935220023052623,
1.5639720127520014
],
[
2.2460560021892824,
1.2967610011526312,
4.764425512752001
]
] |
[
[
4.492112004378563,
0,
1.272511764669909e-15
],
[
-2.2460560021892793,
3.890283003457893,
2.750625235996602e-16
],
[
0,
0,
6.400907
]
] |
[
72,
72,
29,
29,
50,
50
] |
[
1,
1,
1
] | -0.269108
| 0
| 0
| 186
| 186
|
[
"Cu",
"Hf",
"Sn"
] |
mp-560354
|
mp-560354
|
SbCl(OF3)2
|
# generated using pymatgen
data_SbCl(OF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84145800
_cell_length_b 7.21132800
_cell_length_c 7.65241300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbCl(OF3)2
_chemical_formula_sum 'Sb2 Cl2 O4 F12'
_cell_volume 322.35536954
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.97936100 0.00000000 0.50000000 1
Sb Sb1 1 0.02063900 0.50000000 0.00000000 1
Cl Cl2 1 0.62655600 0.00000000 0.00000000 1
Cl Cl3 1 0.37344400 0.50000000 0.50000000 1
O O4 1 0.49996100 0.50000000 0.65905600 1
O O5 1 0.50003900 0.00000000 0.15905600 1
O O6 1 0.50003900 0.00000000 0.84094400 1
O O7 1 0.49996100 0.50000000 0.34094400 1
F F8 1 0.75205800 0.18973800 0.50000000 1
F F9 1 0.22405600 0.18380300 0.50000000 1
F F10 1 0.01392600 0.50000000 0.75012900 1
F F11 1 0.75205800 0.81026200 0.50000000 1
F F12 1 0.98607400 0.00000000 0.25012900 1
F F13 1 0.77594400 0.31619700 0.00000000 1
F F14 1 0.98607400 0.00000000 0.74987100 1
F F15 1 0.22405600 0.81619700 0.50000000 1
F F16 1 0.01392600 0.50000000 0.24987100 1
F F17 1 0.77594400 0.68380300 0.00000000 1
F F18 1 0.24794200 0.31026200 0.00000000 1
F F19 1 0.24794200 0.68973800 0.00000000 1
|
# generated using pymatgen
data_SbCl(OF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84145800
_cell_length_b 7.21132800
_cell_length_c 7.65241300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbCl(OF3)2
_chemical_formula_sum 'Sb2 Cl2 O4 F12'
_cell_volume 322.35536954
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.97936100 0.00000000 0.50000000 1.0
Sb Sb1 1 0.02063900 0.50000000 0.00000000 1.0
Cl Cl2 1 0.62655600 0.00000000 0.00000000 1.0
Cl Cl3 1 0.37344400 0.50000000 0.50000000 1.0
O O4 1 0.49996100 0.50000000 0.65905600 1.0
O O5 1 0.50003900 0.00000000 0.15905600 1.0
O O6 1 0.50003900 0.00000000 0.84094400 1.0
O O7 1 0.49996100 0.50000000 0.34094400 1.0
F F8 1 0.75205800 0.18973800 0.50000000 1.0
F F9 1 0.22405600 0.18380300 0.50000000 1.0
F F10 1 0.01392600 0.50000000 0.75012900 1.0
F F11 1 0.75205800 0.81026200 0.50000000 1.0
F F12 1 0.98607400 0.00000000 0.25012900 1.0
F F13 1 0.77594400 0.31619700 0.00000000 1.0
F F14 1 0.98607400 0.00000000 0.74987100 1.0
F F15 1 0.22405600 0.81619700 0.50000000 1.0
F F16 1 0.01392600 0.50000000 0.24987100 1.0
F F17 1 0.77594400 0.68380300 0.00000000 1.0
F F18 1 0.24794200 0.31026200 0.00000000 1.0
F F19 1 0.24794200 0.68973800 0.00000000 1.0
|
[
[
5.720896148338,
0,
3.8262065000000005
],
[
0.12056185166199979,
3.605664,
2.281655281068994e-16
],
[
3.660000558648,
0,
2.241103984512899e-16
],
[
2.1814574413520003,
3.605664,
3.8262065000000005
],
[
2.920501183138,
3.605664,
5.043368702128
],
[
2.920956816862,
0,
1.2171622021280002
],
[
2.920956816862,
0,
6.435250797872
],
[
2.920501183138,
3.605664,
2.6090442978720008
],
[
4.393115220564,
1.368262952064,
3.8262065000000005
],
[
1.308813713648,
1.3254637203839998,
3.8262065
],
[
0.08134814410799977,
3.605664,
5.740296911277
],
[
4.393115220564,
5.843065047936,
3.8262065000000005
],
[
5.760109855892,
0,
1.9140904112770003
],
[
4.532644286352,
2.280200279616,
4.171664145400575e-16
],
[
5.760109855892,
0,
5.738322588723
],
[
1.3088137136479996,
5.8858642796159995,
3.8262065000000005
],
[
0.08134814410799977,
3.605664,
1.9121160887230004
],
[
4.532644286352,
4.9311277203840005,
5.794889047954783e-16
],
[
1.4483427794359998,
2.237401047936,
2.256867190334117e-16
],
[
1.4483427794359998,
4.973926952064,
3.932506034971203e-16
]
] |
[
[
5.841458,
0,
3.57686142102685e-16
],
[
-4.4156648764008423e-16,
7.211328,
4.4156648764008423e-16
],
[
0,
0,
7.652413
]
] |
[
51,
51,
17,
17,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.897753
| 1.928
| 0
| 59
| 59
|
[
"Cl",
"F",
"O",
"Sb"
] |
mp-1183792
|
mp-1183792
|
DyLuHg2
|
# generated using pymatgen
data_DyLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22351517
_cell_length_b 5.22351517
_cell_length_c 5.22351517
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyLuHg2
_chemical_formula_sum 'Dy1 Lu1 Hg2'
_cell_volume 100.77982124
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_DyLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38716600
_cell_length_b 7.38716600
_cell_length_c 7.38716600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyLuHg2
_chemical_formula_sum 'Dy4 Lu4 Hg8'
_cell_volume 403.11928442
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.0157978895155932,
2.1324911383645544,
5.223515169999998
],
[
0,
0,
0
],
[
4.52369683427339,
3.198736707546832,
7.835272754999998
],
[
1.5078989447577968,
1.0662455691822774,
2.6117575849999994
]
] |
[
[
4.523696834273391,
0,
2.6117575849999994
],
[
1.507898944757796,
4.26498227672911,
2.611757584999999
],
[
0,
0,
5.22351517
]
] |
[
66,
71,
80,
80
] |
[
1,
1,
1
] | -0.474714
| 0
| 0.004347
| 225
| 225
|
[
"Dy",
"Hg",
"Lu"
] |
mp-1025279
|
mp-1025279
|
Ti(CrSe2)2
|
# generated using pymatgen
data_Ti(CrSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98080642
_cell_length_b 6.98080642
_cell_length_c 6.52292131
_cell_angle_alpha 62.72570681
_cell_angle_beta 62.72570681
_cell_angle_gamma 30.25059248
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(CrSe2)2
_chemical_formula_sum 'Ti1 Cr2 Se4'
_cell_volume 140.94624655
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr1 1 0.73895600 0.73895600 0.27881000 1
Cr Cr2 1 0.26104400 0.26104400 0.72119000 1
Se Se3 1 0.87583100 0.87583100 0.44689900 1
Se Se4 1 0.12416900 0.12416900 0.55310100 1
Se Se5 1 0.63413600 0.63413600 0.02726800 1
Se Se6 1 0.36586400 0.36586400 0.97273200 1
|
# generated using pymatgen
data_Ti(CrSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.47794799
_cell_length_b 3.64301400
_cell_length_c 6.52292131
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.33952198
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(CrSe2)2
_chemical_formula_sum 'Ti2 Cr4 Se8'
_cell_volume 281.89249258
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr2 1 0.23895600 0.50000000 0.72119000 1.0
Cr Cr3 1 0.26104400 0.00000000 0.27881000 1.0
Cr Cr4 1 0.73895600 0.00000000 0.72119000 1.0
Cr Cr5 1 0.76104400 0.50000000 0.27881000 1.0
Se Se6 1 0.37583100 0.50000000 0.55310100 1.0
Se Se7 1 0.12416900 0.00000000 0.44689900 1.0
Se Se8 1 0.13413600 0.50000000 0.97273200 1.0
Se Se9 1 0.36586400 0.00000000 0.02726800 1.0
Se Se10 1 0.87583100 0.00000000 0.55310100 1.0
Se Se11 1 0.62416900 0.50000000 0.44689900 1.0
Se Se12 1 0.63413600 0.00000000 0.97273200 1.0
Se Se13 1 0.86586400 0.50000000 0.02726800 1.0
|
[
[
0,
0,
0
],
[
0.6927789201690294,
1.6006900303858382,
2.5630530825987763
],
[
2.0160858403073467,
4.140459965618027,
0.4780449932657537
],
[
0.0756085481283315,
2.565714192064132,
0.27972664396869584
],
[
2.6332562123480447,
3.175435803939733,
2.7613714318958325
],
[
1.2646434516081781,
0.15654967809103354,
4.678762881875573
],
[
1.4442213088681977,
5.584600317912831,
-1.637664806011046
]
] |
[
[
3.516810970358505,
0,
-0.9505743455040869
],
[
-0.8079462098821286,
5.741149996003863,
-2.989133998631386
],
[
0,
0,
6.98080642
]
] |
[
22,
24,
24,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.983394
| 0
| 0.025618
| 12
| 12
|
[
"Cr",
"Se",
"Ti"
] |
mp-1079407
|
mp-1079407
|
NiPW
|
# generated using pymatgen
data_NiPW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83520768
_cell_length_b 5.83520768
_cell_length_c 3.78622600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999642
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiPW
_chemical_formula_sum 'Ni3 P3 W3'
_cell_volume 111.64770920
_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
Ni Ni0 1 0.74655100 0.00000000 0.00000000 1
Ni Ni1 1 0.00000000 0.74655100 0.00000000 1
Ni Ni2 1 0.25344900 0.25344900 0.00000000 1
P P3 1 0.33333300 0.66666700 0.00000000 1
P P4 1 0.66666700 0.33333300 0.00000000 1
P P5 1 0.00000000 0.00000000 0.50000000 1
W W6 1 0.41470500 0.00000000 0.50000000 1
W W7 1 0.00000000 0.41470500 0.50000000 1
W W8 1 0.58529500 0.58529500 0.50000000 1
|
# generated using pymatgen
data_NiPW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83520768
_cell_length_b 5.83520768
_cell_length_c 3.78622600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiPW
_chemical_formula_sum 'Ni3 P3 W3'
_cell_volume 111.64770501
_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
Ni Ni0 1 0.74655100 0.00000000 0.00000000 1.0
Ni Ni1 1 0.00000000 0.74655100 0.00000000 1.0
Ni Ni2 1 0.25344900 0.25344900 0.00000000 1.0
P P3 1 0.33333333 0.66666667 0.00000000 1.0
P P4 1 0.66666667 0.33333333 0.00000000 1.0
P P5 1 0.00000000 0.00000000 0.50000000 1.0
W W6 1 0.41470500 0.00000000 0.50000000 1.0
W W7 1 0.00000000 0.41470500 0.50000000 1.0
W W8 1 0.58529500 0.58529500 0.50000000 1.0
|
[
[
4.903588200496131e-16,
1.280788875976153,
0.7394636956169043
],
[
3.786226,
9.516895381966044e-16,
4.356280128711679
],
[
3.7862260000000014,
3.7726493935619128,
-2.1781403000814845
],
[
3.7862260000000014,
3.3689588463587112,
-2.1050193549996323e-7
],
[
6.449145193571002e-16,
1.6844794231793552,
2.917603734749033
],
[
1.893113,
0,
1.1591973879371215e-16
],
[
1.8931130000000012,
2.957752151969282,
1.7076587547242061
],
[
1.893113,
5.068487152130441e-16,
2.419889800934399
],
[
1.893113000000001,
2.0956861175687838,
-1.209945031411507
]
] |
[
[
3.786226,
0,
2.318394775874243e-16
],
[
1.934743558071301e-15,
5.053438269538066,
-2.9176041557529024
],
[
0,
0,
5.83520768
]
] |
[
28,
28,
28,
15,
15,
15,
74,
74,
74
] |
[
1,
1,
1
] | -0.350827
| 0
| 0.020637
| 189
| 189
|
[
"Ni",
"P",
"W"
] |
mp-1183338
|
mp-1183338
|
BaNa2Sn
|
# generated using pymatgen
data_BaNa2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64693637
_cell_length_b 5.64693637
_cell_length_c 5.64693637
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNa2Sn
_chemical_formula_sum 'Ba1 Na2 Sn1'
_cell_volume 127.32793168
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.75000000 0.75000000 0.75000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_BaNa2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98597400
_cell_length_b 7.98597400
_cell_length_c 7.98597400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNa2Sn
_chemical_formula_sum 'Ba4 Na8 Sn4'
_cell_volume 509.31172679
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.50000000 1.0
Ba Ba3 1 0.50000000 0.00000000 0.00000000 1.0
Na Na4 1 0.75000000 0.25000000 0.75000000 1.0
Na Na5 1 0.75000000 0.25000000 0.25000000 1.0
Na Na6 1 0.75000000 0.75000000 0.25000000 1.0
Na Na7 1 0.75000000 0.75000000 0.75000000 1.0
Na Na8 1 0.25000000 0.25000000 0.25000000 1.0
Na Na9 1 0.25000000 0.25000000 0.75000000 1.0
Na Na10 1 0.25000000 0.75000000 0.75000000 1.0
Na Na11 1 0.25000000 0.75000000 0.25000000 1.0
Sn Sn12 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.2602602333161874,
2.305352119410712,
5.64693637
],
[
4.890390349974281,
3.4580281791160683,
8.470404555
],
[
1.6301301166580937,
1.152676059705356,
2.8234681850000003
],
[
0,
0,
0
]
] |
[
[
4.890390349974282,
0,
2.8234681850000003
],
[
1.630130116658093,
4.610704238821424,
2.8234681850000003
],
[
0,
0,
5.646936369999999
]
] |
[
56,
11,
11,
50
] |
[
1,
1,
1
] | -0.291171
| 0
| 0.060152
| 225
| 225
|
[
"Ba",
"Na",
"Sn"
] |
mp-541177
|
mp-541177
|
GdVO3
|
# generated using pymatgen
data_GdVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41084900
_cell_length_b 5.69855300
_cell_length_c 7.72752200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdVO3
_chemical_formula_sum 'Gd4 V4 O12'
_cell_volume 238.27048909
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97881500 0.93279300 0.25000000 1
Gd Gd1 1 0.47881500 0.56720700 0.75000000 1
Gd Gd2 1 0.52118500 0.43279300 0.25000000 1
Gd Gd3 1 0.02118500 0.06720700 0.75000000 1
V V4 1 0.50000000 0.00000000 0.00000000 1
V V5 1 0.00000000 0.50000000 0.00000000 1
V V6 1 0.00000000 0.50000000 0.50000000 1
V V7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.11097900 0.53587700 0.25000000 1
O O9 1 0.61097900 0.96412300 0.75000000 1
O O10 1 0.38902100 0.03587700 0.25000000 1
O O11 1 0.88902100 0.46412300 0.75000000 1
O O12 1 0.68972900 0.70171200 0.05647500 1
O O13 1 0.18972900 0.79828800 0.94352500 1
O O14 1 0.81027100 0.20171200 0.44352500 1
O O15 1 0.31027100 0.29828800 0.55647500 1
O O16 1 0.31027100 0.29828800 0.94352500 1
O O17 1 0.81027100 0.20171200 0.05647500 1
O O18 1 0.18972900 0.79828800 0.55647500 1
O O19 1 0.68972900 0.70171200 0.44352500 1
|
# generated using pymatgen
data_GdVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41084900
_cell_length_b 5.69855300
_cell_length_c 7.72752200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdVO3
_chemical_formula_sum 'Gd4 V4 O12'
_cell_volume 238.27048909
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97881500 0.93279300 0.25000000 1.0
Gd Gd1 1 0.47881500 0.56720700 0.75000000 1.0
Gd Gd2 1 0.52118500 0.43279300 0.25000000 1.0
Gd Gd3 1 0.02118500 0.06720700 0.75000000 1.0
V V4 1 0.50000000 0.00000000 0.00000000 1.0
V V5 1 0.00000000 0.50000000 0.00000000 1.0
V V6 1 0.00000000 0.50000000 0.50000000 1.0
V V7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.11097900 0.53587700 0.25000000 1.0
O O9 1 0.61097900 0.96412300 0.75000000 1.0
O O10 1 0.38902100 0.03587700 0.25000000 1.0
O O11 1 0.88902100 0.46412300 0.75000000 1.0
O O12 1 0.68972900 0.70171200 0.05647500 1.0
O O13 1 0.18972900 0.79828800 0.94352500 1.0
O O14 1 0.81027100 0.20171200 0.44352500 1.0
O O15 1 0.31027100 0.29828800 0.55647500 1.0
O O16 1 0.31027100 0.29828800 0.94352500 1.0
O O17 1 0.81027100 0.20171200 0.05647500 1.0
O O18 1 0.18972900 0.79828800 0.55647500 1.0
O O19 1 0.68972900 0.70171200 0.44352500 1.0
|
[
[
5.296220163935,
5.3155703485290005,
1.9318805000000006
],
[
2.590795663935,
3.232259151471,
5.7956415
],
[
2.820053336065,
2.4662938485290002,
1.9318805000000001
],
[
0.11462883606499996,
0.382982651471,
5.7956414999999994
],
[
2.7054245,
0,
1.6565947271299142e-16
],
[
-1.744678672805387e-16,
2.8492765,
1.744678672805387e-16
],
[
-1.744678672805387e-16,
2.8492765,
3.863761
],
[
2.7054245,
0,
3.863761
],
[
0.6004906111709998,
3.0537234859810005,
1.9318805000000001
],
[
3.3059151111709997,
5.494106014019001,
5.7956415
],
[
2.104933888829,
0.204446985981,
1.9318805000000001
],
[
4.810358388828999,
2.6448295140190003,
5.7956415
],
[
3.7320194699209996,
3.9987430227360004,
0.4364118049500004
],
[
1.0265949699209997,
4.549086477264001,
7.29111019505
],
[
4.384254030079,
1.1494665227360001,
3.42734919505
],
[
1.678829530079,
1.699809977264,
4.300172804950001
],
[
1.678829530079,
1.699809977264,
7.291110195049999
],
[
4.384254030079,
1.1494665227360001,
0.4364118049500003
],
[
1.0265949699209997,
4.549086477264001,
4.300172804950001
],
[
3.7320194699209996,
3.9987430227360004,
3.42734919505
]
] |
[
[
5.410849,
0,
3.3131894542598284e-16
],
[
-3.489357345610774e-16,
5.698553,
3.489357345610774e-16
],
[
0,
0,
7.727522
]
] |
[
64,
64,
64,
64,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.252684
| 1.4497
| 0
| 62
| 62
|
[
"Gd",
"O",
"V"
] |
mp-1071032
|
mp-1071032
|
GeS2
|
# generated using pymatgen
data_GeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53275000
_cell_length_b 3.53275000
_cell_length_c 11.50966800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeS2
_chemical_formula_sum 'Ge2 S4'
_cell_volume 143.64436923
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ge Ge1 1 0.50000000 0.50000000 0.00000000 1
S S2 1 0.00000000 0.50000000 0.87595400 1
S S3 1 0.00000000 0.50000000 0.37595400 1
S S4 1 0.50000000 0.00000000 0.62404600 1
S S5 1 0.50000000 0.00000000 0.12404600 1
|
# generated using pymatgen
data_GeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53275000
_cell_length_b 3.53275000
_cell_length_c 11.50966800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeS2
_chemical_formula_sum 'Ge2 S4'
_cell_volume 143.64436923
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ge Ge1 1 0.50000000 0.50000000 0.00000000 1.0
S S2 1 0.00000000 0.50000000 0.87595400 1.0
S S3 1 0.00000000 0.50000000 0.37595400 1.0
S S4 1 0.50000000 0.00000000 0.62404600 1.0
S S5 1 0.50000000 0.00000000 0.12404600 1.0
|
[
[
0,
0,
5.754834
],
[
1.766375,
1.766375,
2.1631854898439061e-16
],
[
-1.0815927449219531e-16,
1.766375,
10.081939723272
],
[
-1.0815927449219531e-16,
1.766375,
4.327105723272
],
[
1.766375,
0,
7.1825622767279995
],
[
1.766375,
0,
1.4277282767280002
]
] |
[
[
3.53275,
0,
2.1631854898439061e-16
],
[
-2.1631854898439061e-16,
3.53275,
2.1631854898439061e-16
],
[
0,
0,
11.509668
]
] |
[
32,
32,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.608962
| 1.604
| 0.051601
| 137
| 137
|
[
"Ge",
"S"
] |
mp-769118
|
mp-769118
|
HoSO
|
# generated using pymatgen
data_HoSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84483499
_cell_length_b 6.84483499
_cell_length_c 5.64854900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.18936790
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSO
_chemical_formula_sum 'Ho4 S4 O4'
_cell_volume 199.15480825
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33568700 0.66431300 0.00000000 1
Ho Ho1 1 0.16431300 0.83568700 0.50000000 1
Ho Ho2 1 0.83568700 0.16431300 0.50000000 1
Ho Ho3 1 0.66431300 0.33568700 0.00000000 1
S S4 1 0.86870200 0.86870200 0.86818500 1
S S5 1 0.36870200 0.36870200 0.63181500 1
S S6 1 0.13129800 0.13129800 0.13181500 1
S S7 1 0.63129800 0.63129800 0.36818500 1
O O8 1 0.49335600 0.99335600 0.75000000 1
O O9 1 0.00664400 0.50664400 0.25000000 1
O O10 1 0.50664400 0.00664400 0.25000000 1
O O11 1 0.99335600 0.49335600 0.75000000 1
|
# generated using pymatgen
data_HoSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65642000
_cell_length_b 12.46643401
_cell_length_c 5.64854900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSO
_chemical_formula_sum 'Ho8 S8 O8'
_cell_volume 398.30961705
_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
Ho Ho0 1 0.00000000 0.83568700 0.50000000 1.0
Ho Ho1 1 0.00000000 0.66431300 0.00000000 1.0
Ho Ho2 1 0.50000000 0.83568700 0.00000000 1.0
Ho Ho3 1 0.50000000 0.66431300 0.50000000 1.0
Ho Ho4 1 0.50000000 0.33568700 0.50000000 1.0
Ho Ho5 1 0.50000000 0.16431300 0.00000000 1.0
Ho Ho6 1 0.00000000 0.33568700 0.00000000 1.0
Ho Ho7 1 0.00000000 0.16431300 0.50000000 1.0
S S8 1 0.36870200 0.00000000 0.36818500 1.0
S S9 1 0.86870200 0.00000000 0.13181500 1.0
S S10 1 0.63129800 0.00000000 0.63181500 1.0
S S11 1 0.13129800 0.00000000 0.86818500 1.0
S S12 1 0.86870200 0.50000000 0.36818500 1.0
S S13 1 0.36870200 0.50000000 0.13181500 1.0
S S14 1 0.13129800 0.50000000 0.63181500 1.0
S S15 1 0.63129800 0.50000000 0.86818500 1.0
O O16 1 0.24335600 0.75000000 0.25000000 1.0
O O17 1 0.75664400 0.75000000 0.75000000 1.0
O O18 1 0.25664400 0.75000000 0.75000000 1.0
O O19 1 0.74335600 0.75000000 0.25000000 1.0
O O20 1 0.74335600 0.25000000 0.25000000 1.0
O O21 1 0.25664400 0.25000000 0.75000000 1.0
O O22 1 0.75664400 0.25000000 0.75000000 1.0
O O23 1 0.24335600 0.25000000 0.25000000 1.0
|
[
[
1.3100869148695655e-15,
3.421871247175869,
0.6967782674895542
],
[
2.824274500000002,
4.304617427234844,
2.6423015831389765
],
[
2.8242745000000005,
0.8463750223722986,
1.8653633139467112
],
[
6.620059312279298e-16,
1.7291212024312719,
3.8108866295961326
],
[
0.7445634864349997,
0.6763150066485181,
-0.3068657588594629
],
[
2.0797110135650008,
3.251811231452089,
5.36938418468338
],
[
4.903985513565002,
4.474677442958623,
4.81453065594515
],
[
3.568837986435001,
1.8991812181550518,
-0.8617192875976922
],
[
1.412137250000001,
2.6097194186387602,
2.2383042904455213
],
[
4.236411750000002,
5.116769255771953,
1.1007755601830098
],
[
4.236411750000001,
2.5412730309683806,
2.2693606066401664
],
[
1.41213725,
0.034223193835188626,
3.4068893369026787
]
] |
[
[
5.648549,
0,
3.4587387263384917e-16
],
[
1.9720928460974956e-15,
5.150992449607142,
-2.337170092914313
],
[
0,
0,
6.84483499
]
] |
[
67,
67,
67,
67,
16,
16,
16,
16,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.033668
| 1.2121
| 0.015983
| 64
| 64
|
[
"Ho",
"O",
"S"
] |
mp-760439
|
mp-760439
|
TaTiO4
|
# generated using pymatgen
data_TaTiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66133426
_cell_length_b 5.66133426
_cell_length_c 5.66133426
_cell_angle_alpha 106.79320024
_cell_angle_beta 106.79320024
_cell_angle_gamma 114.97126242
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTiO4
_chemical_formula_sum 'Ta2 Ti2 O8'
_cell_volume 138.70540925
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.75619700 0.25619700 0.50000000 1
Ta Ta1 1 0.50619700 0.50619700 0.00000000 1
Ti Ti2 1 0.24648800 0.74648800 0.50000000 1
Ti Ti3 1 0.99648800 0.99648800 0.00000000 1
O O4 1 0.94424100 0.74492700 0.19931300 1
O O5 1 0.45244100 0.25373000 0.19871100 1
O O6 1 0.99492700 0.29561400 0.30068700 1
O O7 1 0.50373000 0.80501900 0.30128900 1
O O8 1 0.50373000 0.20244100 0.69871100 1
O O9 1 0.99492700 0.69424100 0.69931300 1
O O10 1 0.05501900 0.25373000 0.80128900 1
O O11 1 0.54561400 0.74492700 0.80068700 1
|
# generated using pymatgen
data_TaTiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75139601
_cell_length_b 6.75139601
_cell_length_c 6.08606000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTiO4
_chemical_formula_sum 'Ta4 Ti4 O16'
_cell_volume 277.41081914
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.25619700 1.0
Ta Ta1 1 0.50000000 0.00000000 0.50619700 1.0
Ta Ta2 1 0.50000000 0.50000000 0.75619700 1.0
Ta Ta3 1 0.00000000 0.50000000 0.00619700 1.0
Ti Ti4 1 0.50000000 0.50000000 0.24648800 1.0
Ti Ti5 1 0.50000000 0.00000000 0.99648800 1.0
Ti Ti6 1 0.00000000 0.00000000 0.74648800 1.0
Ti Ti7 1 0.00000000 0.50000000 0.49648800 1.0
O O8 1 0.69931350 0.00000000 0.74492750 1.0
O O9 1 0.69871100 0.00000000 0.25373000 1.0
O O10 1 0.00000000 0.80068650 0.49492750 1.0
O O11 1 0.50000000 0.30128900 0.50373000 1.0
O O12 1 0.00000000 0.19871100 0.00373000 1.0
O O13 1 0.00000000 0.19931350 0.49492750 1.0
O O14 1 0.80128900 0.50000000 0.75373000 1.0
O O15 1 0.80068650 0.50000000 0.24492750 1.0
O O16 1 0.19931350 0.50000000 0.24492750 1.0
O O17 1 0.19871100 0.50000000 0.75373000 1.0
O O18 1 0.50000000 0.30068650 0.99492750 1.0
O O19 1 0.00000000 0.80128900 0.00373000 1.0
O O20 1 0.50000000 0.69871100 0.50373000 1.0
O O21 1 0.50000000 0.69931350 0.99492750 1.0
O O22 1 0.30128900 0.00000000 0.25373000 1.0
O O23 1 0.30068650 0.00000000 0.74492750 1.0
|
[
[
-0.9026563389073775,
3.3623372157940747,
1.2152771278235293
],
[
1.199843222708671,
2.2322203650304737,
-1.6153900023309942
],
[
3.3259337261563364,
1.1459927322831278,
1.1835158349896666
],
[
0.008533462530913154,
0.015875881519526885,
5.649845367287347
],
[
-0.4604821901424834,
1.1530446614318928,
4.024536503243398
],
[
0.736294179603515,
3.37348920887741,
2.4200974178200734
],
[
-0.8867573414596095,
1.3821781131579147,
1.1938717632841838
],
[
0.30495377954061337,
3.605339461512667,
-0.4105697121482249
],
[
2.106721306004157,
0.8814052547149505,
2.824983250901888
],
[
-2.0786883147179376,
3.18415395216788,
2.7986148947516796
],
[
2.8902816079506306,
3.37348920887741,
-1.6413462812095672
],
[
1.7000332273956276,
1.153049181899296,
-0.032057896860298696
]
] |
[
[
5.419899825241471,
0,
-1.6356624024522046
],
[
-2.9900984212227195,
4.520467403054404,
-1.635662401834109
],
[
0,
0,
5.66133426
]
] |
[
73,
73,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.317216
| 0
| 0.004968
| 109
| 109
|
[
"Ta",
"Ti",
"O"
] |
mp-2620
|
mp-2620
|
DySi
|
# generated using pymatgen
data_DySi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68876860
_cell_length_b 5.68876860
_cell_length_c 3.83474500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.74611625
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySi
_chemical_formula_sum 'Dy2 Si2'
_cell_volume 86.60206973
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14013800 0.85986200 0.25000000 1
Dy Dy1 1 0.85986200 0.14013800 0.75000000 1
Si Si2 1 0.42373400 0.57626600 0.25000000 1
Si Si3 1 0.57626600 0.42373400 0.75000000 1
|
# generated using pymatgen
data_DySi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28546200
_cell_length_b 10.53960000
_cell_length_c 3.83474500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySi
_chemical_formula_sum 'Dy4 Si4'
_cell_volume 173.20413949
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.35986200 0.75000000 1.0
Dy Dy1 1 0.00000000 0.14013800 0.25000000 1.0
Dy Dy2 1 0.00000000 0.85986200 0.75000000 1.0
Dy Dy3 1 0.50000000 0.64013800 0.25000000 1.0
Si Si4 1 0.50000000 0.07626600 0.75000000 1.0
Si Si5 1 0.00000000 0.42373400 0.25000000 1.0
Si Si6 1 0.00000000 0.57626600 0.75000000 1.0
Si Si7 1 0.50000000 0.92373400 0.25000000 1.0
|
[
[
2.8760587500000003,
3.413518569482661,
2.706387001714593
],
[
0.9586862500000001,
0.5563260910357265,
1.368219918676578
],
[
2.8760587500000003,
2.287686503138289,
-0.06246724236626258
],
[
0.9586862500000002,
1.6821581573800986,
4.137074162757433
]
] |
[
[
3.834745,
0,
2.3481040948981583e-16
],
[
6.383997114277475e-16,
3.9698446605183864,
-1.61416167960883
],
[
0,
0,
5.6887686
]
] |
[
66,
66,
14,
14
] |
[
1,
1,
1
] | -0.792685
| 0
| 0
| 63
| 63
|
[
"Dy",
"Si"
] |
mp-1112983
|
mp-1112983
|
Cs3AsCl6
|
# generated using pymatgen
data_Cs3AsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17137546
_cell_length_b 8.17137546
_cell_length_c 8.17137546
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3AsCl6
_chemical_formula_sum 'Cs3 As1 Cl6'
_cell_volume 385.80735286
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.78211300 0.21788700 0.21788700 1
Cl Cl5 1 0.21788700 0.21788700 0.78211300 1
Cl Cl6 1 0.21788700 0.78211300 0.78211300 1
Cl Cl7 1 0.21788700 0.78211300 0.21788700 1
Cl Cl8 1 0.78211300 0.21788700 0.78211300 1
Cl Cl9 1 0.78211300 0.78211300 0.21788700 1
|
# generated using pymatgen
data_Cs3AsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.55607000
_cell_length_b 11.55607000
_cell_length_c 11.55607000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3AsCl6
_chemical_formula_sum 'Cs12 As4 Cl24'
_cell_volume 1543.22941093
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs6 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs8 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs9 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs10 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs11 1 0.50000000 0.00000000 0.00000000 1.0
As As12 1 0.00000000 0.00000000 0.00000000 1.0
As As13 1 0.00000000 0.50000000 0.50000000 1.0
As As14 1 0.50000000 0.00000000 0.50000000 1.0
As As15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.21788700 0.00000000 1.0
Cl Cl17 1 0.71788700 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.78211300 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.71788700 1.0
Cl Cl20 1 0.00000000 0.50000000 0.28211300 1.0
Cl Cl21 1 0.78211300 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.71788700 0.50000000 1.0
Cl Cl23 1 0.71788700 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.28211300 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.21788700 1.0
Cl Cl26 1 0.00000000 0.00000000 0.78211300 1.0
Cl Cl27 1 0.78211300 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.21788700 0.50000000 1.0
Cl Cl29 1 0.21788700 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.78211300 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.21788700 1.0
Cl Cl32 1 0.50000000 0.50000000 0.78211300 1.0
Cl Cl33 1 0.28211300 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.71788700 0.00000000 1.0
Cl Cl35 1 0.21788700 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.28211300 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.71788700 1.0
Cl Cl38 1 0.50000000 0.00000000 0.28211300 1.0
Cl Cl39 1 0.28211300 0.50000000 0.00000000 1.0
|
[
[
2.3588729107402506,
1.6679750311416797,
4.08568773
],
[
7.076618732220753,
5.003925093425043,
12.25706319
],
[
4.7177458214805,
3.3359500622833624,
8.17137546
],
[
0,
0,
0
],
[
3.386808394545173,
5.218179822125254,
5.866124214853022
],
[
2.055870967609844,
1.4537203024414695,
8.17137546
],
[
6.04868324841583,
1.4537203024414695,
10.47662670514698
],
[
3.386808394545173,
5.218179822125254,
10.47662670514698
],
[
6.04868324841583,
1.4537203024414695,
5.866124214853022
],
[
7.37962067535116,
5.218179822125253,
8.171375460000002
]
] |
[
[
7.076618732220753,
0,
4.085687730000001
],
[
2.3588729107402515,
6.671900124566725,
4.085687730000001
],
[
0,
0,
8.17137546
]
] |
[
55,
55,
55,
33,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.821231
| 3.5129
| 0.050264
| 225
| 225
|
[
"As",
"Cl",
"Cs"
] |
mp-2593
|
mp-2593
|
AlNi3
|
# generated using pymatgen
data_AlNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56108400
_cell_length_b 3.56108400
_cell_length_c 3.56108400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlNi3
_chemical_formula_sum 'Al1 Ni3'
_cell_volume 45.15924310
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_AlNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56108400
_cell_length_b 3.56108400
_cell_length_c 3.56108400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlNi3
_chemical_formula_sum 'Al1 Ni3'
_cell_volume 45.15924310
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.780542,
1.780542,
2.1805350610474268e-16
],
[
1.780542,
0,
1.780542
],
[
-1.0902675305237134e-16,
1.780542,
1.780542
]
] |
[
[
3.561084,
0,
2.1805350610474268e-16
],
[
-2.1805350610474268e-16,
3.561084,
2.1805350610474268e-16
],
[
0,
0,
3.561084
]
] |
[
13,
28,
28,
28
] |
[
1,
1,
1
] | -0.434095
| 0
| 0
| 221
| 221
|
[
"Al",
"Ni"
] |
mp-1103870
|
mp-1103870
|
Eu(In2Ag)4
|
# generated using pymatgen
data_Eu(In2Ag)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13853028
_cell_length_b 8.13853028
_cell_length_c 8.13853028
_cell_angle_alpha 98.38959050
_cell_angle_beta 98.38959050
_cell_angle_gamma 135.08811565
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(In2Ag)4
_chemical_formula_sum 'Eu1 In8 Ag4'
_cell_volume 351.72848651
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
In In1 1 0.00000000 0.34701300 0.34701300 1
In In2 1 0.00000000 0.65298700 0.65298700 1
In In3 1 0.65298700 0.00000000 0.65298700 1
In In4 1 0.34701300 0.00000000 0.34701300 1
In In5 1 0.50000000 0.28777300 0.78777300 1
In In6 1 0.50000000 0.71222700 0.21222700 1
In In7 1 0.71222700 0.50000000 0.21222700 1
In In8 1 0.28777300 0.50000000 0.78777300 1
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Eu(In2Ag)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63688600
_cell_length_b 10.63688600
_cell_length_c 6.21739600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(In2Ag)4
_chemical_formula_sum 'Eu2 In16 Ag8'
_cell_volume 703.45697256
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1.0
In In2 1 0.34701300 0.00000000 0.00000000 1.0
In In3 1 0.65298700 0.00000000 0.00000000 1.0
In In4 1 0.50000000 0.15298700 0.50000000 1.0
In In5 1 0.50000000 0.84701300 0.50000000 1.0
In In6 1 0.78777300 0.00000000 0.50000000 1.0
In In7 1 0.21222700 0.00000000 0.50000000 1.0
In In8 1 0.50000000 0.71222700 0.00000000 1.0
In In9 1 0.50000000 0.28777300 0.00000000 1.0
In In10 1 0.84701300 0.50000000 0.50000000 1.0
In In11 1 0.15298700 0.50000000 0.50000000 1.0
In In12 1 0.00000000 0.65298700 0.00000000 1.0
In In13 1 0.00000000 0.34701300 0.00000000 1.0
In In14 1 0.28777300 0.50000000 0.00000000 1.0
In In15 1 0.71222700 0.50000000 0.00000000 1.0
In In16 1 0.00000000 0.21222700 0.50000000 1.0
In In17 1 0.00000000 0.78777300 0.50000000 1.0
Ag Ag18 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag19 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag20 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag21 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag22 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag23 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag24 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag25 1 0.75000000 0.25000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
6.742912933776321,
2.610028512570029,
8.101287797689375
],
[
1.8760162328647505,
4.911385706983788,
3.599557636405018
],
[
3.869936544336337,
4.911385706983787,
6.913849412759941
],
[
4.748992622304733,
2.6100285125700284,
4.786996021334451
],
[
5.136229617509865,
5.925167043980568,
3.85008614899108
],
[
3.4826995491312056,
1.5962471755732481,
7.850759285103312
],
[
2.263253228841532,
1.596247175573248,
2.662647764380582
],
[
6.355675937799538,
5.925167043980568,
9.03819766971381
],
[
4.309464583320535,
3.760707109776908,
1.7811575770471966
],
[
1.4364881941483902,
3.760707109776908,
8.732249472228464
],
[
5.745952778344289,
3.563435260649808e-17,
6.444141909637462
],
[
2.8729763891721443,
3.4877612426743677e-16,
5.256703524818731
]
] |
[
[
5.745952778344289,
0,
2.3748767696374626
],
[
2.8729763882967805,
7.521414219553816,
1.1874383844569305
],
[
0,
0,
8.13853028
]
] |
[
63,
49,
49,
49,
49,
49,
49,
49,
49,
47,
47,
47,
47
] |
[
1,
1,
1
] | -0.076366
| 0
| 0.050749
| 139
| 139
|
[
"Ag",
"Eu",
"In"
] |
mp-1225308
|
mp-1225308
|
DyAlCo4
|
# generated using pymatgen
data_DyAlCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87447800
_cell_length_b 5.02769301
_cell_length_c 5.02716063
_cell_angle_alpha 60.00163384
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAlCo4
_chemical_formula_sum 'Dy1 Al1 Co4'
_cell_volume 84.80910775
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00006900 0.00000700 1
Al Al1 1 0.00000000 0.33339500 0.33319300 1
Co Co2 1 0.00000000 0.66664400 0.66674500 1
Co Co3 1 0.50000000 0.50255500 0.50253600 1
Co Co4 1 0.50000000 0.50245800 0.99503800 1
Co Co5 1 0.50000000 0.99477800 0.50258100 1
|
# generated using pymatgen
data_DyAlCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02735581
_cell_length_b 5.02735581
_cell_length_c 3.87447800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAlCo4
_chemical_formula_sum 'Dy1 Al1 Co4'
_cell_volume 84.80531629
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.33333333 0.66666667 0.00000000 1.0
Al Al1 1 0.66666667 0.33333333 0.00000000 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.32831833 0.16415917 0.50000000 1.0
Co Co4 1 0.83584083 0.16415917 0.50000000 1.0
Co Co5 1 0.83584083 0.67168167 0.50000000 1.0
|
[
[
-2.6657576220579833e-16,
4.353512578343385,
2.514151969991307
],
[
-8.888631338837716e-17,
1.4516236591687215,
2.513445212527198
],
[
-1.777097989805486e-16,
2.902221262559574,
0.0005517819457550413
],
[
1.9372389999999997,
4.331678053339092,
0.00048189483666682145
],
[
1.9372389999999997,
2.187823759273569,
1.2385030511198212
],
[
1.9372389999999997,
2.1884202358290197,
-1.2370051692260016
]
] |
[
[
3.874478,
0,
2.3724335405334194e-16
],
[
-2.665960235035846e-16,
4.3538434704471385,
-2.5132431308305243
],
[
0,
0,
5.027550995362568
]
] |
[
66,
13,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.253351
| 0
| 0.068124
| 187
| 187
|
[
"Al",
"Co",
"Dy"
] |
mp-614964
|
mp-614964
|
Ba2PrCu3O8
|
# generated using pymatgen
data_Ba2PrCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97595500
_cell_length_b 3.97595500
_cell_length_c 11.72950400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrCu3O8
_chemical_formula_sum 'Ba2 Pr1 Cu3 O8'
_cell_volume 185.42255816
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.83245400 1
Ba Ba1 1 0.00000000 0.00000000 0.16754600 1
Pr Pr2 1 0.00000000 0.00000000 0.50000000 1
Cu Cu3 1 0.50000000 0.50000000 0.33981200 1
Cu Cu4 1 0.50000000 0.50000000 0.66018800 1
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.50000000 0.00000000 0.62930500 1
O O7 1 0.00000000 0.50000000 0.37069500 1
O O8 1 0.50000000 0.00000000 0.00000000 1
O O9 1 0.00000000 0.50000000 0.62930500 1
O O10 1 0.50000000 0.50000000 0.17092600 1
O O11 1 0.50000000 0.50000000 0.82907400 1
O O12 1 0.50000000 0.00000000 0.37069500 1
O O13 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ba2PrCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97595500
_cell_length_b 3.97595500
_cell_length_c 11.72950400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrCu3O8
_chemical_formula_sum 'Ba2 Pr1 Cu3 O8'
_cell_volume 185.42255816
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.83245400 1.0
Ba Ba1 1 0.00000000 0.00000000 0.16754600 1.0
Pr Pr2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.33981200 1.0
Cu Cu4 1 0.50000000 0.50000000 0.66018800 1.0
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1.0
O O6 1 0.50000000 0.00000000 0.62930500 1.0
O O7 1 0.00000000 0.50000000 0.37069500 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.62930500 1.0
O O10 1 0.50000000 0.50000000 0.17092600 1.0
O O11 1 0.50000000 0.50000000 0.82907400 1.0
O O12 1 0.50000000 0.00000000 0.37069500 1.0
O O13 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
9.764272522816
],
[
0,
0,
1.965231477184
],
[
0,
0,
5.864752
],
[
1.9879774999999997,
1.9879775,
3.9858262132480005
],
[
1.9879774999999997,
1.9879775,
7.743677786752
],
[
1.9879774999999997,
1.9879775,
2.4345702821519575e-16
],
[
1.9879775,
0,
7.381435514720001
],
[
-1.2172851410759788e-16,
1.9879775,
4.34806848528
],
[
1.9879775,
0,
1.2172851410759788e-16
],
[
-1.2172851410759788e-16,
1.9879775,
7.381435514720001
],
[
1.9879774999999997,
1.9879775,
2.004877200704
],
[
1.9879774999999997,
1.9879775,
9.724626799296
],
[
1.9879775,
0,
4.34806848528
],
[
-1.2172851410759788e-16,
1.9879775,
1.2172851410759788e-16
]
] |
[
[
3.975955,
0,
2.4345702821519575e-16
],
[
-2.4345702821519575e-16,
3.975955,
2.4345702821519575e-16
],
[
0,
0,
11.729504
]
] |
[
56,
56,
59,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.021409
| 0
| 0.059292
| 123
| 123
|
[
"Ba",
"Cu",
"O",
"Pr"
] |
mp-21065
|
mp-21065
|
SiP2
|
# generated using pymatgen
data_SiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74217300
_cell_length_b 5.74217300
_cell_length_c 5.74217300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiP2
_chemical_formula_sum 'Si4 P8'
_cell_volume 189.33409073
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Si Si1 1 0.50000000 0.00000000 0.50000000 1
Si Si2 1 0.00000000 0.50000000 0.50000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
P P4 1 0.10884200 0.89115800 0.39115800 1
P P5 1 0.89115800 0.39115800 0.10884200 1
P P6 1 0.39115800 0.10884200 0.89115800 1
P P7 1 0.60884200 0.60884200 0.60884200 1
P P8 1 0.89115800 0.10884200 0.60884200 1
P P9 1 0.10884200 0.60884200 0.89115800 1
P P10 1 0.60884200 0.89115800 0.10884200 1
P P11 1 0.39115800 0.39115800 0.39115800 1
|
# generated using pymatgen
data_SiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74217300
_cell_length_b 5.74217300
_cell_length_c 5.74217300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiP2
_chemical_formula_sum 'Si4 P8'
_cell_volume 189.33409073
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1.0
Si Si1 1 0.50000000 0.00000000 0.50000000 1.0
Si Si2 1 0.00000000 0.50000000 0.50000000 1.0
Si Si3 1 0.00000000 0.00000000 0.00000000 1.0
P P4 1 0.10884200 0.89115800 0.39115800 1.0
P P5 1 0.89115800 0.39115800 0.10884200 1.0
P P6 1 0.39115800 0.10884200 0.89115800 1.0
P P7 1 0.60884200 0.60884200 0.60884200 1.0
P P8 1 0.89115800 0.10884200 0.60884200 1.0
P P9 1 0.10884200 0.60884200 0.89115800 1.0
P P10 1 0.60884200 0.89115800 0.10884200 1.0
P P11 1 0.39115800 0.39115800 0.39115800 1.0
|
[
[
2.8710865,
2.8710865,
3.5160668923001773e-16
],
[
2.8710865,
0,
2.8710865
],
[
-1.7580334461500887e-16,
2.8710865,
2.8710865
],
[
0,
0,
0
],
[
0.6249895936659997,
5.117183406334,
2.2460969063340004
],
[
5.117183406334,
2.246096906334,
0.6249895936660005
],
[
2.246096906334,
0.624989593666,
5.117183406334
],
[
3.4960760936660003,
3.4960760936660003,
3.4960760936660007
],
[
5.117183406334,
0.624989593666,
3.4960760936660003
],
[
0.6249895936659998,
3.4960760936660003,
5.117183406334
],
[
3.496076093666,
5.117183406334,
0.6249895936660005
],
[
2.246096906334,
2.246096906334,
2.2460969063340004
]
] |
[
[
5.742173,
0,
3.5160668923001773e-16
],
[
-3.5160668923001773e-16,
5.742173,
3.5160668923001773e-16
],
[
0,
0,
5.742173
]
] |
[
14,
14,
14,
14,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.109665
| 0
| 0.015457
| 205
| 205
|
[
"Si",
"P"
] |
mp-18921
|
mp-18921
|
NaCoO2
|
# generated using pymatgen
data_NaCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51386335
_cell_length_b 5.51386335
_cell_length_c 5.51386310
_cell_angle_alpha 30.70722325
_cell_angle_beta 30.70722325
_cell_angle_gamma 30.70722841
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCoO2
_chemical_formula_sum 'Na1 Co1 O2'
_cell_volume 38.76181433
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.22992100 0.22992100 0.22992100 1
O O3 1 0.77007900 0.77007900 0.77007900 1
|
# generated using pymatgen
data_NaCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91987173
_cell_length_b 2.91987173
_cell_length_c 15.74951561
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCoO2
_chemical_formula_sum 'Na3 Co3 O6'
_cell_volume 116.28545025
_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
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.66666667 0.33333333 0.33333333 1.0
Na Na2 1 0.33333333 0.66666667 0.66666667 1.0
Co Co3 1 0.33333333 0.66666667 0.16666667 1.0
Co Co4 1 1.00000000 1.00000000 0.50000000 1.0
Co Co5 1 0.66666667 0.33333333 0.83333333 1.0
O O6 1 0.00000000 0.00000000 0.22992100 1.0
O O7 1 0.66666667 0.33333333 0.10341233 1.0
O O8 1 0.66666667 0.33333333 0.56325433 1.0
O O9 1 0.33333333 0.66666667 0.43674567 1.0
O O10 1 0.33333333 0.66666667 0.89658767 1.0
O O11 1 0.00000000 0.00000000 0.77007900 1.0
|
[
[
0,
0,
0
],
[
2.058676730184301,
1.2483537461892638,
3.5300416545860096
],
[
0.9466660249614095,
0.5740454833551636,
2.0661128432677405
],
[
3.170687435407193,
1.9226620090233644,
4.993970465904282
]
] |
[
[
2.815661570385636,
0,
0.7731101045860096
],
[
1.3016918899829666,
2.496707492378528,
0.7731101045860096
],
[
0,
0,
5.5138631
]
] |
[
11,
27,
8,
8
] |
[
1,
1,
1
] | -1.568547
| 2.1839
| 0
| 166
| 166
|
[
"Co",
"Na",
"O"
] |
mp-10343
|
mp-10343
|
Sc2BC2
|
# generated using pymatgen
data_Sc2BC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84220838
_cell_length_b 5.84220838
_cell_length_c 5.84220838
_cell_angle_alpha 146.78094378
_cell_angle_beta 146.78094378
_cell_angle_gamma 47.68824054
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2BC2
_chemical_formula_sum 'Sc2 B1 C2'
_cell_volume 59.60942217
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65239900 0.65239900 0.00000000 1
Sc Sc1 1 0.34760100 0.34760100 0.00000000 1
B B2 1 0.00000000 0.00000000 0.00000000 1
C C3 1 0.86124400 0.86124400 0.00000000 1
C C4 1 0.13875600 0.13875600 0.00000000 1
|
# generated using pymatgen
data_Sc2BC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33996400
_cell_length_b 3.33996400
_cell_length_c 10.68713600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2BC2
_chemical_formula_sum 'Sc4 B2 C4'
_cell_volume 119.21884449
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.84760100 1.0
Sc Sc1 1 0.00000000 0.00000000 0.65239900 1.0
Sc Sc2 1 0.00000000 0.00000000 0.34760100 1.0
Sc Sc3 1 0.50000000 0.50000000 0.15239900 1.0
B B4 1 0.00000000 0.00000000 0.00000000 1.0
B B5 1 0.50000000 0.50000000 0.50000000 1.0
C C6 1 0.50000000 0.50000000 0.63875600 1.0
C C7 1 0.00000000 0.00000000 0.86124400 1.0
C C8 1 0.00000000 0.00000000 0.13875600 1.0
C C9 1 0.50000000 0.50000000 0.36124400 1.0
|
[
[
1.9022758096094103,
2.0797885745633997,
0.5349752135875013
],
[
1.0135407529687213,
1.1081203194775164,
3.397790913711715
],
[
0,
0,
0
],
[
2.5112295196210406,
2.745567407539375,
2.576429764564408
],
[
0.40458704295709125,
0.4423414865015414,
1.35633636273481
]
] |
[
[
3.200604177838438,
0,
-0.9547211261707491
],
[
-0.284787615260306,
3.187908894040916,
-0.9547211265300339
],
[
0,
0,
5.84220838
]
] |
[
21,
21,
5,
6,
6
] |
[
1,
1,
1
] | -0.570126
| 0
| 0
| 139
| 139
|
[
"Sc",
"B",
"C"
] |
mp-7831
|
mp-7831
|
MgIn2O4
|
# generated using pymatgen
data_MgIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40616258
_cell_length_b 6.40616258
_cell_length_c 6.40616258
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2O4
_chemical_formula_sum 'Mg2 In4 O8'
_cell_volume 185.89977775
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 0.12500000 0.62500000 0.62500000 1
In In3 1 0.62500000 0.62500000 0.62500000 1
In In4 1 0.62500000 0.12500000 0.62500000 1
In In5 1 0.62500000 0.62500000 0.12500000 1
O O6 1 0.86912200 0.86912200 0.86912200 1
O O7 1 0.85736700 0.38087800 0.38087800 1
O O8 1 0.38087800 0.38087800 0.85736700 1
O O9 1 0.38087800 0.85736700 0.38087800 1
O O10 1 0.86912200 0.86912200 0.39263300 1
O O11 1 0.86912200 0.39263300 0.86912200 1
O O12 1 0.38087800 0.38087800 0.38087800 1
O O13 1 0.39263300 0.86912200 0.86912200 1
|
# generated using pymatgen
data_MgIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05968200
_cell_length_b 9.05968200
_cell_length_c 9.05968200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2O4
_chemical_formula_sum 'Mg8 In16 O32'
_cell_volume 743.59911183
_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
Mg Mg0 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg2 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg4 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg7 1 0.00000000 0.50000000 0.00000000 1.0
In In8 1 0.37500000 0.62500000 0.87500000 1.0
In In9 1 0.12500000 0.12500000 0.12500000 1.0
In In10 1 0.37500000 0.37500000 0.12500000 1.0
In In11 1 0.12500000 0.87500000 0.87500000 1.0
In In12 1 0.37500000 0.12500000 0.37500000 1.0
In In13 1 0.12500000 0.62500000 0.62500000 1.0
In In14 1 0.37500000 0.87500000 0.62500000 1.0
In In15 1 0.12500000 0.37500000 0.37500000 1.0
In In16 1 0.87500000 0.62500000 0.37500000 1.0
In In17 1 0.62500000 0.12500000 0.62500000 1.0
In In18 1 0.87500000 0.37500000 0.62500000 1.0
In In19 1 0.62500000 0.87500000 0.37500000 1.0
In In20 1 0.87500000 0.12500000 0.87500000 1.0
In In21 1 0.62500000 0.62500000 0.12500000 1.0
In In22 1 0.87500000 0.87500000 0.12500000 1.0
In In23 1 0.62500000 0.37500000 0.87500000 1.0
O O24 1 0.36912200 0.36912200 0.36912200 1.0
O O25 1 0.11912200 0.88087800 0.11912200 1.0
O O26 1 0.38087800 0.61912200 0.11912200 1.0
O O27 1 0.11912200 0.11912200 0.88087800 1.0
O O28 1 0.36912200 0.13087800 0.13087800 1.0
O O29 1 0.13087800 0.13087800 0.36912200 1.0
O O30 1 0.38087800 0.38087800 0.88087800 1.0
O O31 1 0.13087800 0.36912200 0.13087800 1.0
O O32 1 0.36912200 0.86912200 0.86912200 1.0
O O33 1 0.11912200 0.38087800 0.61912200 1.0
O O34 1 0.38087800 0.11912200 0.61912200 1.0
O O35 1 0.11912200 0.61912200 0.38087800 1.0
O O36 1 0.36912200 0.63087800 0.63087800 1.0
O O37 1 0.13087800 0.63087800 0.86912200 1.0
O O38 1 0.38087800 0.88087800 0.38087800 1.0
O O39 1 0.13087800 0.86912200 0.63087800 1.0
O O40 1 0.86912200 0.36912200 0.86912200 1.0
O O41 1 0.61912200 0.88087800 0.61912200 1.0
O O42 1 0.88087800 0.61912200 0.61912200 1.0
O O43 1 0.61912200 0.11912200 0.38087800 1.0
O O44 1 0.86912200 0.13087800 0.63087800 1.0
O O45 1 0.63087800 0.13087800 0.86912200 1.0
O O46 1 0.88087800 0.38087800 0.38087800 1.0
O O47 1 0.63087800 0.36912200 0.63087800 1.0
O O48 1 0.86912200 0.86912200 0.36912200 1.0
O O49 1 0.61912200 0.38087800 0.11912200 1.0
O O50 1 0.88087800 0.11912200 0.11912200 1.0
O O51 1 0.61912200 0.61912200 0.88087800 1.0
O O52 1 0.86912200 0.63087800 0.13087800 1.0
O O53 1 0.63087800 0.63087800 0.36912200 1.0
O O54 1 0.88087800 0.88087800 0.88087800 1.0
O O55 1 0.63087800 0.86912200 0.13087800 1.0
|
[
[
5.547899535053261,
3.922957382577854,
9.60924387
],
[
0,
0,
0
],
[
2.7739497675266307,
1.961478691288927,
8.007703225
],
[
5.547899535053261,
1.9614786912889284,
6.406162580000002
],
[
2.7739497675266307,
1.9614786912889277,
4.804621935000001
],
[
3.6985996900355076,
4.576783613007497,
6.406162580000001
],
[
3.611638214123392,
0.6845717550893667,
3.203081290000002
],
[
4.579774422487861,
3.2383856274884883,
4.879929579209191
],
[
3.698603388635198,
0.7460575737989695,
6.40616258
],
[
4.579774422487862,
3.2383856274884883,
7.9323955807908115
],
[
1.8492961464180633,
3.176899808778885,
3.2030812900000014
],
[
0.9681251125653989,
0.6845717550893662,
1.676848289209191
],
[
1.936261320929868,
3.2383856274884883,
6.406162579999999
],
[
0.9681251125653991,
0.6845717550893667,
4.72931429079081
]
] |
[
[
5.547899535053261,
0,
3.203081290000001
],
[
1.8492998450177538,
5.230609843437139,
3.2030812900000005
],
[
0,
0,
6.406162579999999
]
] |
[
12,
12,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.271853
| 1.8377
| 0.027011
| 227
| 227
|
[
"In",
"Mg",
"O"
] |
mp-30404
|
mp-30404
|
Li2SbAu
|
# generated using pymatgen
data_Li2SbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67850131
_cell_length_b 4.67850131
_cell_length_c 4.67850131
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SbAu
_chemical_formula_sum 'Li2 Sb1 Au1'
_cell_volume 72.41112045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_Li2SbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61640000
_cell_length_b 6.61640000
_cell_length_c 6.61640000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SbAu
_chemical_formula_sum 'Li8 Sb4 Au4'
_cell_volume 289.64448237
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.00000000 0.50000000 0.00000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.50000000 0.00000000 0.00000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.50000000 0.50000000 0.50000000 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
Au Au12 1 0.75000000 0.75000000 0.25000000 1.0
Au Au13 1 0.75000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.25000000 0.25000000 1.0
|
[
[
4.051700986098774,
2.864985242610665,
7.0177519649999995
],
[
2.701133990732516,
1.9099901617404431,
4.678501309999999
],
[
0,
0,
0
],
[
1.3505669953662576,
0.9549950808702207,
2.339250654999999
]
] |
[
[
4.0517009860987745,
0,
2.3392506550000003
],
[
1.3505669953662571,
3.8199803234808862,
2.339250655
],
[
0,
0,
4.678501309999999
]
] |
[
3,
3,
51,
79
] |
[
1,
1,
1
] | -0.585817
| 0
| 0
| 216
| 216
|
[
"Li",
"Sb",
"Au"
] |
mp-1078582
|
mp-1078582
|
UInPt
|
# generated using pymatgen
data_UInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38997468
_cell_length_b 7.38997468
_cell_length_c 4.18528300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000607
_symmetry_Int_Tables_number 1
_chemical_formula_structural UInPt
_chemical_formula_sum 'U3 In3 Pt3'
_cell_volume 197.94354100
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.41764000 0.50000000 1
U U1 1 0.58236000 0.58236000 0.50000000 1
U U2 1 0.41764000 0.00000000 0.50000000 1
In In3 1 0.00000000 0.74931900 0.00000000 1
In In4 1 0.25068100 0.25068100 0.00000000 1
In In5 1 0.74931900 0.00000000 0.00000000 1
Pt Pt6 1 0.33333300 0.66666700 0.00000000 1
Pt Pt7 1 0.66666700 0.33333300 0.00000000 1
Pt Pt8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_UInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38997468
_cell_length_b 7.38997468
_cell_length_c 4.18528300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UInPt
_chemical_formula_sum 'U3 In3 Pt3'
_cell_volume 197.94355322
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.41764000 0.50000000 1.0
U U1 1 0.58236000 0.58236000 0.50000000 1.0
U U2 1 0.41764000 0.00000000 0.50000000 1.0
In In3 1 0.00000000 0.74931900 0.00000000 1.0
In In4 1 0.25068100 0.25068100 0.00000000 1.0
In In5 1 0.74931900 0.00000000 0.00000000 1.0
Pt Pt6 1 0.33333333 0.66666667 0.00000000 1.0
Pt Pt7 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.0926415,
1.620841435056739e-16,
3.0863490253552
],
[
2.092641500000001,
2.6728564974167304,
-1.5431742295112034
],
[
2.0926415000000014,
3.727048917334564,
2.1518132221715116
],
[
2.45024775470099e-15,
6.399905414751294,
1.8424617752584276
],
[
4.185283000000002,
4.795570725476026,
4.621250969428443
],
[
4.185283000000001,
1.6043346892752695,
0.9262632913441461
],
[
4.185283000000002,
4.266603609834196,
4.520103379449914e-7
],
[
4.185283000000001,
2.133301804917099,
3.69498756600517
],
[
2.0926415,
0,
1.281373357368958e-16
]
] |
[
[
4.185283,
0,
2.562746714737916e-16
],
[
2.45024775470099e-15,
6.399905414751294,
-3.6949866619844927
],
[
0,
0,
7.389974680000001
]
] |
[
92,
92,
92,
49,
49,
49,
78,
78,
78
] |
[
1,
1,
1
] | -0.450044
| 0
| 0.008647
| 189
| 189
|
[
"In",
"Pt",
"U"
] |
mp-1114371
|
mp-1114371
|
Rb2TlFeF6
|
# generated using pymatgen
data_Rb2TlFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40844400
_cell_length_b 6.40844374
_cell_length_c 6.40844419
_cell_angle_alpha 60.00000441
_cell_angle_beta 60.00000098
_cell_angle_gamma 59.99999865
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlFeF6
_chemical_formula_sum 'Rb2 Tl1 Fe1 F6'
_cell_volume 186.09846512
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.20937200 0.79062800 0.20937200 1
F F5 1 0.79062800 0.79062800 0.20937200 1
F F6 1 0.79062800 0.20937200 0.79062800 1
F F7 1 0.79062800 0.20937200 0.20937200 1
F F8 1 0.20937200 0.79062800 0.79062800 1
F F9 1 0.20937200 0.20937200 0.79062800 1
|
# generated using pymatgen
data_Rb2TlFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06290848
_cell_length_b 9.06290848
_cell_length_c 9.06290848
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlFeF6
_chemical_formula_sum 'Rb8 Tl4 Fe4 F24'
_cell_volume 744.39386092
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb2 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe13 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe14 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.79062800 0.00000000 1.0
F F17 1 0.29062800 0.00000000 0.50000000 1.0
F F18 1 0.00000000 0.70937200 0.50000000 1.0
F F19 1 0.00000000 0.00000000 0.20937200 1.0
F F20 1 0.00000000 0.00000000 0.79062800 1.0
F F21 1 0.70937200 0.00000000 0.50000000 1.0
F F22 1 0.00000000 0.29062800 0.50000000 1.0
F F23 1 0.29062800 0.50000000 0.00000000 1.0
F F24 1 0.00000000 0.20937200 0.00000000 1.0
F F25 1 0.00000000 0.50000000 0.70937200 1.0
F F26 1 0.00000000 0.50000000 0.29062800 1.0
F F27 1 0.70937200 0.50000000 0.00000000 1.0
F F28 1 0.50000000 0.79062800 0.50000000 1.0
F F29 1 0.79062800 0.00000000 0.00000000 1.0
F F30 1 0.50000000 0.70937200 0.00000000 1.0
F F31 1 0.50000000 0.00000000 0.70937200 1.0
F F32 1 0.50000000 0.00000000 0.29062800 1.0
F F33 1 0.20937200 0.00000000 0.00000000 1.0
F F34 1 0.50000000 0.29062800 0.00000000 1.0
F F35 1 0.79062800 0.50000000 0.50000000 1.0
F F36 1 0.50000000 0.20937200 0.50000000 1.0
F F37 1 0.50000000 0.50000000 0.20937200 1.0
F F38 1 0.50000000 0.50000000 0.79062800 1.0
F F39 1 0.20937200 0.50000000 0.50000000 1.0
|
[
[
5.549875353153983,
3.9243547508553136,
9.612665565532843
],
[
1.8499584510513298,
1.3081182502851045,
3.2042218551776154
],
[
3.6999169021026557,
2.6162365005702086,
6.408443710355229
],
[
0,
0,
0
],
[
2.624617525485607,
4.136939663945647,
8.270917031741886
],
[
5.850515800951237,
4.136939663945646,
6.408443693569182
],
[
4.7752162787197046,
1.0955333371947715,
4.545970388968572
],
[
2.6246175254856063,
4.136939663945646,
4.5459706576496
],
[
4.7752162787197046,
1.0955333371947722,
8.270916763060857
],
[
1.5493180032540748,
1.0955333371947722,
6.408443727141276
]
] |
[
[
5.549875227895504,
0,
3.2042216096170715
],
[
1.849958576309805,
5.232473001140418,
3.204222071859234
],
[
0,
0,
6.408443739234151
]
] |
[
37,
37,
81,
26,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.681623
| 2.9912
| 0.031354
| 225
| 225
|
[
"F",
"Fe",
"Rb",
"Tl"
] |
mp-1184761
|
mp-1184761
|
Ir3Os
|
# generated using pymatgen
data_Ir3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86966300
_cell_length_b 3.86966300
_cell_length_c 3.86966300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ir3Os
_chemical_formula_sum 'Ir3 Os1'
_cell_volume 57.94546267
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.00000000 0.50000000 0.50000000 1
Ir Ir1 1 0.50000000 0.50000000 0.00000000 1
Ir Ir2 1 0.50000000 0.00000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ir3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86966300
_cell_length_b 3.86966300
_cell_length_c 3.86966300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ir3Os
_chemical_formula_sum 'Ir3 Os1'
_cell_volume 57.94546267
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir1 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir2 1 0.50000000 0.00000000 0.50000000 1.0
Os Os3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.184742601682236e-16,
1.9348315,
1.9348315000000003
],
[
1.9348314999999998,
1.9348315,
2.369485203364472e-16
],
[
1.9348315,
0,
1.9348315000000003
],
[
0,
0,
0
]
] |
[
[
3.869663,
0,
2.369485203364472e-16
],
[
-2.369485203364472e-16,
3.869663,
2.369485203364472e-16
],
[
0,
0,
3.869663
]
] |
[
77,
77,
77,
76
] |
[
1,
1,
1
] | 0.021674
| 0
| 0.021674
| 221
| 221
|
[
"Ir",
"Os"
] |
mp-1078428
|
mp-1078428
|
Ca2GaPt2
|
# generated using pymatgen
data_Ca2GaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70280595
_cell_length_b 5.70280595
_cell_length_c 7.87923807
_cell_angle_alpha 79.03743716
_cell_angle_beta 79.03743716
_cell_angle_gamma 59.86498511
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2GaPt2
_chemical_formula_sum 'Ca4 Ga2 Pt4'
_cell_volume 216.21369316
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78461100 0.51547800 0.35011800 1
Ca Ca1 1 0.48452200 0.21538900 0.14988200 1
Ca Ca2 1 0.21538900 0.48452200 0.64988200 1
Ca Ca3 1 0.51547800 0.78461100 0.85011800 1
Ga Ga4 1 0.12641400 0.87358600 0.25000000 1
Ga Ga5 1 0.87358600 0.12641400 0.75000000 1
Pt Pt6 1 0.00422400 0.73557400 0.00337900 1
Pt Pt7 1 0.26442600 0.99577600 0.49662100 1
Pt Pt8 1 0.99577600 0.26442600 0.99662100 1
Pt Pt9 1 0.73557400 0.00422400 0.50337900 1
|
# generated using pymatgen
data_Ca2GaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.88426199
_cell_length_b 5.69116400
_cell_length_c 7.87923807
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.67599456
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2GaPt2
_chemical_formula_sum 'Ca8 Ga4 Pt8'
_cell_volume 432.42738572
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65004450 0.86543350 0.64988200 1.0
Ca Ca1 1 0.84995550 0.36543350 0.85011800 1.0
Ca Ca2 1 0.84995550 0.63456650 0.35011800 1.0
Ca Ca3 1 0.65004450 0.13456650 0.14988200 1.0
Ca Ca4 1 0.15004450 0.36543350 0.64988200 1.0
Ca Ca5 1 0.34995550 0.86543350 0.85011800 1.0
Ca Ca6 1 0.34995550 0.13456650 0.35011800 1.0
Ca Ca7 1 0.15004450 0.63456650 0.14988200 1.0
Ga Ga8 1 0.00000000 0.87358600 0.75000000 1.0
Ga Ga9 1 0.00000000 0.12641400 0.25000000 1.0
Ga Ga10 1 0.50000000 0.37358600 0.75000000 1.0
Ga Ga11 1 0.50000000 0.62641400 0.25000000 1.0
Pt Pt12 1 0.86989900 0.86567500 0.99662100 1.0
Pt Pt13 1 0.63010100 0.36567500 0.50337900 1.0
Pt Pt14 1 0.63010100 0.63432500 0.00337900 1.0
Pt Pt15 1 0.86989900 0.13432500 0.49662100 1.0
Pt Pt16 1 0.36989900 0.36567500 0.99662100 1.0
Pt Pt17 1 0.13010100 0.86567500 0.50337900 1.0
Pt Pt18 1 0.13010100 0.13432500 0.00337900 1.0
Pt Pt19 1 0.36989900 0.63432500 0.49662100 1.0
|
[
[
-0.7658400199756265,
3.3747428839594367,
1.999617517938402
],
[
2.0797419784252598,
1.446931420287012,
0.8555128368524602
],
[
3.611422018376511,
1.446931420287012,
4.79513187185246
],
[
0.7658400199756247,
3.3747428839594367,
5.939236552938405
],
[
4.971721191310073,
5.353133829817887e-16,
1.9698095175000008
],
[
0.719442805491698,
1.0706267659635774e-15,
5.9094285525000005
],
[
4.926698392931374,
1.2546092973135345,
-0.2555621781292478
],
[
2.0811163945304867,
3.5670650069329133,
3.1106925329201114
],
[
-2.081116394530488,
3.5670650069329124,
7.0503115679201125
],
[
0.7644656038703979,
1.2546092973135345,
3.684056856870752
]
] |
[
[
5.691163996801772,
0,
3.484832886052974e-16
],
[
-2.845581998400886,
4.8216743042464465,
-1.0844886802091378
],
[
0,
0,
7.87923807
]
] |
[
20,
20,
20,
20,
31,
31,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.971204
| 0
| 0
| 15
| 15
|
[
"Ca",
"Ga",
"Pt"
] |
mp-1114621
|
mp-1114621
|
Rb3DyCl6
|
# generated using pymatgen
data_Rb3DyCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13634115
_cell_length_b 8.13634115
_cell_length_c 8.13634115
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3DyCl6
_chemical_formula_sum 'Rb3 Dy1 Cl6'
_cell_volume 380.86621642
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Dy Dy3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77097500 0.22902500 0.22902500 1
Cl Cl5 1 0.22902500 0.22902500 0.77097500 1
Cl Cl6 1 0.22902500 0.77097500 0.77097500 1
Cl Cl7 1 0.22902500 0.77097500 0.22902500 1
Cl Cl8 1 0.77097500 0.22902500 0.77097500 1
Cl Cl9 1 0.77097500 0.77097500 0.22902500 1
|
# generated using pymatgen
data_Rb3DyCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.50652400
_cell_length_b 11.50652400
_cell_length_c 11.50652400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3DyCl6
_chemical_formula_sum 'Rb12 Dy4 Cl24'
_cell_volume 1523.46486665
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Dy Dy12 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy13 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy14 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22902500 0.00000000 1.0
Cl Cl17 1 0.72902500 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77097500 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72902500 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27097500 1.0
Cl Cl21 1 0.77097500 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72902500 0.50000000 1.0
Cl Cl23 1 0.72902500 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27097500 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22902500 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77097500 1.0
Cl Cl27 1 0.77097500 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22902500 0.50000000 1.0
Cl Cl29 1 0.22902500 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77097500 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22902500 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77097500 1.0
Cl Cl33 1 0.27097500 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72902500 0.00000000 1.0
Cl Cl35 1 0.22902500 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27097500 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72902500 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27097500 1.0
Cl Cl39 1 0.27097500 0.50000000 0.00000000 1.0
|
[
[
2.3487593765855634,
1.6608236825591378,
4.068170574999999
],
[
7.046278129756693,
4.98247104767742,
12.204511725
],
[
4.697518753171129,
3.32164736511828,
8.13634115
],
[
0,
0,
0
],
[
3.424608609030582,
5.12181415464413,
5.9315961068787475
],
[
2.151698464890036,
1.5214805755924283,
8.136341149999998
],
[
5.970428897311676,
1.521480575592426,
10.341086193121248
],
[
3.424608609030582,
5.12181415464413,
10.341086193121248
],
[
5.970428897311676,
1.521480575592426,
5.931596106878748
],
[
7.243339041452223,
5.12181415464413,
8.13634115
]
] |
[
[
7.046278129756693,
0,
4.068170575000001
],
[
2.3487593765855643,
6.64329473023656,
4.068170575
],
[
0,
0,
8.136341149999998
]
] |
[
37,
37,
37,
66,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.44952
| 4.7176
| 0.055164
| 225
| 225
|
[
"Cl",
"Dy",
"Rb"
] |
mp-1223664
|
mp-1223664
|
K2H4Pt
|
# generated using pymatgen
data_K2H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66924678
_cell_length_b 5.66924678
_cell_length_c 5.66924678
_cell_angle_alpha 118.34966757
_cell_angle_beta 118.34966757
_cell_angle_gamma 92.88304707
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2H4Pt
_chemical_formula_sum 'K2 H4 Pt1'
_cell_volume 131.87643527
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.75000000 0.50000000 1
K K1 1 0.75000000 0.25000000 0.50000000 1
H H2 1 0.20296300 0.79703700 0.00000000 1
H H3 1 0.20296300 0.20296300 0.40592500 1
H H4 1 0.79703700 0.20296300 0.00000000 1
H H5 1 0.79703700 0.79703700 0.59407500 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_K2H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81007200
_cell_length_b 5.81007200
_cell_length_c 7.81329399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2H4Pt
_chemical_formula_sum 'K4 H8 Pt2'
_cell_volume 263.75286994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
K K1 1 0.50000000 0.00000000 0.75000000 1.0
K K2 1 0.50000000 0.00000000 0.25000000 1.0
K K3 1 0.00000000 0.50000000 0.25000000 1.0
H H4 1 0.70296300 0.29703700 0.50000000 1.0
H H5 1 0.20296300 0.20296300 0.00000000 1.0
H H6 1 0.29703700 0.70296300 0.50000000 1.0
H H7 1 0.29703700 0.29703700 0.50000000 1.0
H H8 1 0.20296300 0.79703700 0.00000000 1.0
H H9 1 0.70296300 0.70296300 0.50000000 1.0
H H10 1 0.79703700 0.20296300 0.00000000 1.0
H H11 1 0.79703700 0.79703700 0.00000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.6914626224033198,
1.1655776558932451,
2.8346233897398707
],
[
0.08507622720826802,
3.496732967679736,
-0.14257427843458284
],
[
-2.560698786534156,
3.7160340724807384,
0.9233733843024752
],
[
0.40332331322705783,
3.716038734791362,
2.692051803565586
],
[
-0.6520740038559464,
0.9462765510922432,
4.460724839348616
],
[
1.3732155363845302,
0.9462718887816195,
-0.0000026922602977355248
],
[
0,
0,
0
]
] |
[
[
4.98931164000169,
0,
-2.692049112345804
],
[
-3.2127727903901024,
4.662310623572981,
-0.2851485563489081
],
[
0,
0,
5.66924678
]
] |
[
19,
19,
1,
1,
1,
1,
78
] |
[
1,
1,
1
] | -0.402773
| 2.6551
| 0.008786
| 139
| 139
|
[
"H",
"K",
"Pt"
] |
mp-569406
|
mp-569406
|
TmZn2
|
# generated using pymatgen
data_TmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60074027
_cell_length_b 5.60074027
_cell_length_c 5.60074027
_cell_angle_alpha 132.86503080
_cell_angle_beta 102.61118680
_cell_angle_gamma 95.81936635
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZn2
_chemical_formula_sum 'Tm2 Zn4'
_cell_volume 117.74329553
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21924300 0.46924300 0.75000000 1
Tm Tm1 1 0.78075700 0.53075700 0.25000000 1
Zn Zn2 1 0.37647900 0.83348900 0.54299100 1
Zn Zn3 1 0.62352100 0.16651100 0.45700900 1
Zn Zn4 1 0.20950200 0.16651100 0.04299100 1
Zn Zn5 1 0.79049800 0.83348900 0.95700900 1
|
# generated using pymatgen
data_TmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47867600
_cell_length_b 7.00278999
_cell_length_c 7.50836599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZn2
_chemical_formula_sum 'Tm4 Zn8'
_cell_volume 235.48659046
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.03075700 1.0
Tm Tm1 1 0.50000000 0.75000000 0.96924300 1.0
Tm Tm2 1 0.00000000 0.75000000 0.53075700 1.0
Tm Tm3 1 0.00000000 0.25000000 0.46924300 1.0
Zn Zn4 1 0.00000000 0.54299050 0.16651150 1.0
Zn Zn5 1 0.00000000 0.45700950 0.83348850 1.0
Zn Zn6 1 0.50000000 0.54299050 0.33348850 1.0
Zn Zn7 1 0.50000000 0.45700950 0.66651150 1.0
Zn Zn8 1 0.50000000 0.04299050 0.66651150 1.0
Zn Zn9 1 0.50000000 0.95700950 0.33348850 1.0
Zn Zn10 1 0.00000000 0.04299050 0.83348850 1.0
Zn Zn11 1 0.00000000 0.95700950 0.16651150 1.0
|
[
[
2.462456169820706,
1.437794077505891,
5.556410906188118
],
[
3.5523561454919155,
3.6833394205222647,
3.057864402261262
],
[
4.776497368159045,
3.6334544591179725,
5.8523105664248805
],
[
1.2383149471535773,
1.4876790389101835,
2.761964742024499
],
[
2.3573628164752476,
4.488571088351718,
5.797332675709798
],
[
3.6574494988373742,
0.632562409676438,
2.81694263273958
]
] |
[
[
4.105108647912738,
0,
1.7907042375536724
],
[
1.9097036673998833,
5.121133498028156,
1.2228308019072
],
[
0,
0,
5.600740268988507
]
] |
[
69,
69,
30,
30,
30,
30
] |
[
1,
1,
1
] | -0.38779
| 0
| 0
| 74
| 74
|
[
"Tm",
"Zn"
] |
mp-1079945
|
mp-1079945
|
SrAs3
|
# generated using pymatgen
data_SrAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02221500
_cell_length_b 6.18709414
_cell_length_c 6.24395837
_cell_angle_alpha 77.69302723
_cell_angle_beta 70.18257546
_cell_angle_gamma 74.26204241
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAs3
_chemical_formula_sum 'Sr2 As6'
_cell_volume 208.77151777
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66144400 0.67784600 0.64852600 1
Sr Sr1 1 0.33855600 0.32215400 0.35147400 1
As As2 1 0.78790300 0.99988300 0.00874000 1
As As3 1 0.21209700 0.00011700 0.99126000 1
As As4 1 0.18329800 0.86348000 0.40080100 1
As As5 1 0.81670200 0.13652000 0.59919900 1
As As6 1 0.79331600 0.58993500 0.11473300 1
As As7 1 0.20668400 0.41006500 0.88526700 1
|
# generated using pymatgen
data_SrAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02221500
_cell_length_b 6.18709414
_cell_length_c 6.24395837
_cell_angle_alpha 77.69302723
_cell_angle_beta 70.18257546
_cell_angle_gamma 74.26204241
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAs3
_chemical_formula_sum 'Sr2 As6'
_cell_volume 208.77151783
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66144400 0.67784600 0.64852600 1.0
Sr Sr1 1 0.33855600 0.32215400 0.35147400 1.0
As As2 1 0.78790300 0.99988300 0.00874000 1.0
As As3 1 0.21209700 0.00011700 0.99126000 1.0
As As4 1 0.18329800 0.86348000 0.40080100 1.0
As As5 1 0.81670200 0.13652000 0.59919900 1.0
As As6 1 0.79331600 0.58993500 0.11473300 1.0
As As7 1 0.20668400 0.41006500 0.88526700 1.0
|
[
[
4.6344677896396815,
4.000359411004153,
6.293749631544782
],
[
2.3396744155385685,
1.9012161843436886,
3.3106591209160725
],
[
5.772339626892982,
5.900885111003186,
2.9818349983230807
],
[
1.201802578285268,
0.0006904843446556974,
6.622573754137774
],
[
2.1684165454909063,
5.095892495070954,
4.015555417313102
],
[
4.805725659687344,
0.8056831002768874,
5.5888533351477525
],
[
5.266558986549938,
3.4815459988415287,
3.1140734105904664
],
[
1.7075832186283126,
2.4200295965063128,
6.490335341870388
]
] |
[
[
5.665565636603746,
0,
2.0416756656138593
],
[
1.3085765685745043,
5.9015755953478415,
1.318774716846995
],
[
0,
0,
6.24395837
]
] |
[
38,
38,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.59698
| 0
| 0.004829
| 2
| 2
|
[
"As",
"Sr"
] |
mp-1225864
|
mp-1225864
|
CsVTeO6
|
# generated using pymatgen
data_CsVTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19837693
_cell_length_b 7.19837693
_cell_length_c 7.19837693
_cell_angle_alpha 120.73414734
_cell_angle_beta 119.30518867
_cell_angle_gamma 89.97039477
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsVTeO6
_chemical_formula_sum 'Cs2 V2 Te2 O12'
_cell_volume 263.61801294
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87041700 0.62041700 0.25000000 1
Cs Cs1 1 0.12958300 0.37958300 0.75000000 1
V V2 1 0.50000000 0.00000000 0.00000000 1
V V3 1 0.50000000 0.50000000 0.50000000 1
Te Te4 1 0.50000000 0.00000000 0.50000000 1
Te Te5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.82783400 0.07783400 0.75000000 1
O O7 1 0.44942200 0.69942200 0.75000000 1
O O8 1 0.81498300 0.67990000 0.74190500 1
O O9 1 0.43799400 0.07307800 0.75809500 1
O O10 1 0.81498300 0.07307800 0.13508400 1
O O11 1 0.43799400 0.67990000 0.36491600 1
O O12 1 0.17216600 0.92216600 0.25000000 1
O O13 1 0.55057800 0.30057800 0.25000000 1
O O14 1 0.18501700 0.32010000 0.25809500 1
O O15 1 0.56200600 0.92692200 0.24190500 1
O O16 1 0.18501700 0.92692200 0.86491600 1
O O17 1 0.56200600 0.32010000 0.63508400 1
|
# generated using pymatgen
data_CsVTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11835200
_cell_length_b 7.27384200
_cell_length_c 10.18267200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsVTeO6
_chemical_formula_sum 'Cs4 V4 Te4 O24'
_cell_volume 527.23602588
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.87958300 1.0
Cs Cs1 1 0.50000000 0.25000000 0.12041700 1.0
Cs Cs2 1 0.00000000 0.25000000 0.37958300 1.0
Cs Cs3 1 0.00000000 0.75000000 0.62041700 1.0
V V4 1 0.25000000 0.25000000 0.75000000 1.0
V V5 1 0.75000000 0.25000000 0.75000000 1.0
V V6 1 0.75000000 0.75000000 0.25000000 1.0
V V7 1 0.25000000 0.75000000 0.25000000 1.0
Te Te8 1 0.00000000 0.50000000 0.00000000 1.0
Te Te9 1 0.00000000 0.00000000 0.00000000 1.0
Te Te10 1 0.50000000 0.00000000 0.50000000 1.0
Te Te11 1 0.50000000 0.50000000 0.50000000 1.0
O O12 1 0.00000000 0.75000000 0.92216600 1.0
O O13 1 0.50000000 0.25000000 0.80057800 1.0
O O14 1 0.69658900 0.43849400 0.62351100 1.0
O O15 1 0.80341100 0.56150600 0.12351100 1.0
O O16 1 0.30341100 0.43849400 0.62351100 1.0
O O17 1 0.19658900 0.56150600 0.12351100 1.0
O O18 1 0.00000000 0.25000000 0.07783400 1.0
O O19 1 0.50000000 0.75000000 0.19942200 1.0
O O20 1 0.30341100 0.56150600 0.37648900 1.0
O O21 1 0.19658900 0.43849400 0.87648900 1.0
O O22 1 0.69658900 0.56150600 0.37648900 1.0
O O23 1 0.80341100 0.43849400 0.87648900 1.0
O O24 1 0.50000000 0.25000000 0.42216600 1.0
O O25 1 0.00000000 0.75000000 0.30057800 1.0
O O26 1 0.19658900 0.93849400 0.12351100 1.0
O O27 1 0.30341100 0.06150600 0.62351100 1.0
O O28 1 0.80341100 0.93849400 0.12351100 1.0
O O29 1 0.69658900 0.06150600 0.62351100 1.0
O O30 1 0.50000000 0.75000000 0.57783400 1.0
O O31 1 0.00000000 0.25000000 0.69942200 1.0
O O32 1 0.80341100 0.06150600 0.87648900 1.0
O O33 1 0.69658900 0.93849400 0.37648900 1.0
O O34 1 0.19658900 0.06150600 0.87648900 1.0
O O35 1 0.30341100 0.93849400 0.37648900 1.0
|
[
[
5.154888104622937,
3.7263946849887364,
5.3346394347617565
],
[
3.1229741453696795,
2.1924352151018573,
8.906673672060228
],
[
3.093674684386027,
5.690421814239992e-16,
5.3589926429558306
],
[
6.187349368772054,
4.2800162918986135e-17,
7.1187968211355015
],
[
1.0452564406102813,
2.9594149500452973,
5.360852375231322
],
[
0,
0,
0
],
[
1.8867578320875042,
3.978436218624295,
3.881522127332188
],
[
4.433302230711662,
0.29936257868678257,
6.603162363466622
],
[
0.5817813683712049,
0.3669970479551184,
1.807491985376555
],
[
5.638809510833816,
4.054499101670358,
8.852048680446869
],
[
4.336396990191713,
0.3670029667850185,
3.9432677711187085
],
[
1.884193889013309,
4.054493182840458,
6.716272894704715
],
[
6.391104417905112,
1.9403936814662994,
10.359790979489798
],
[
3.8445600192809555,
5.619467321403812,
7.638150743355363
],
[
7.696080881621411,
5.551832852135477,
12.433821121445432
],
[
2.6390527391587995,
1.8643307984202355,
5.389264426375116
],
[
3.941465259800903,
5.551826933305576,
10.298045335703277
],
[
6.393668360979308,
1.8643367172501357,
7.52504021211727
]
] |
[
[
6.187349368772054,
0,
3.5196083563593423
],
[
2.0905128812205622,
5.918829900090594,
3.5233278209103243
],
[
0,
0,
7.198376929552318
]
] |
[
55,
55,
23,
23,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.972907
| 1.634
| 0
| 74
| 74
|
[
"Cs",
"O",
"Te",
"V"
] |
mp-1224713
|
mp-1224713
|
Fe2NiP
|
# generated using pymatgen
data_Fe2NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74702632
_cell_length_b 6.74702632
_cell_length_c 6.74702632
_cell_angle_alpha 96.16968961
_cell_angle_beta 96.16968961
_cell_angle_gamma 141.72559542
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2NiP
_chemical_formula_sum 'Fe8 Ni4 P4'
_cell_volume 179.73758383
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.69277100 0.66379900 0.81433400 1
Fe Fe1 1 0.84946400 0.87843700 0.18566600 1
Fe Fe2 1 0.33620100 0.15053600 0.02897300 1
Fe Fe3 1 0.12156300 0.30722900 0.97102700 1
Fe Fe4 1 0.07805400 0.02980800 0.61190900 1
Fe Fe5 1 0.41789900 0.46614400 0.38809100 1
Fe Fe6 1 0.97019200 0.58210100 0.04824500 1
Fe Fe7 1 0.53385600 0.92194600 0.95175500 1
Ni Ni8 1 0.65730700 0.98841900 0.60358100 1
Ni Ni9 1 0.38483800 0.05372600 0.39641900 1
Ni Ni10 1 0.01158100 0.61516200 0.66888800 1
Ni Ni11 1 0.94627400 0.34269300 0.33111200 1
P P12 1 0.22725300 0.47099400 0.66348400 1
P P13 1 0.80751000 0.56376900 0.33651600 1
P P14 1 0.52900600 0.19249000 0.75625900 1
P P15 1 0.43623100 0.77274700 0.24374100 1
|
# generated using pymatgen
data_Fe2NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01442400
_cell_length_b 9.01442400
_cell_length_c 4.42377400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2NiP
_chemical_formula_sum 'Fe16 Ni8 P8'
_cell_volume 359.47516805
_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
Fe Fe0 1 0.89268100 0.92165300 0.22888200 1.0
Fe Fe1 1 0.10731900 0.07834700 0.22888200 1.0
Fe Fe2 1 0.42165300 0.60731900 0.27111800 1.0
Fe Fe3 1 0.57834700 0.39268100 0.27111800 1.0
Fe Fe4 1 0.78183150 0.83007750 0.75202350 1.0
Fe Fe5 1 0.21816850 0.16992250 0.75202350 1.0
Fe Fe6 1 0.33007750 0.71816850 0.74797650 1.0
Fe Fe7 1 0.66992250 0.28183150 0.74797650 1.0
Fe Fe8 1 0.39268100 0.42165300 0.72888200 1.0
Fe Fe9 1 0.60731900 0.57834700 0.72888200 1.0
Fe Fe10 1 0.92165300 0.10731900 0.77111800 1.0
Fe Fe11 1 0.07834700 0.89268100 0.77111800 1.0
Fe Fe12 1 0.28183150 0.33007750 0.25202350 1.0
Fe Fe13 1 0.71816850 0.66992250 0.25202350 1.0
Fe Fe14 1 0.83007750 0.21816850 0.24797650 1.0
Fe Fe15 1 0.16992250 0.78183150 0.24797650 1.0
Ni Ni16 1 0.46734650 0.13623450 0.47892750 1.0
Ni Ni17 1 0.53265350 0.86376550 0.47892750 1.0
Ni Ni18 1 0.63623450 0.03265350 0.02107250 1.0
Ni Ni19 1 0.36376550 0.96734650 0.02107250 1.0
Ni Ni20 1 0.96734650 0.63623450 0.97892750 1.0
Ni Ni21 1 0.03265350 0.36376550 0.97892750 1.0
Ni Ni22 1 0.13623450 0.53265350 0.52107250 1.0
Ni Ni23 1 0.86376550 0.46734650 0.52107250 1.0
P P24 1 0.45361250 0.20987150 0.98261850 1.0
P P25 1 0.54638750 0.79012850 0.98261850 1.0
P P26 1 0.70987150 0.04638750 0.51738150 1.0
P P27 1 0.29012850 0.95361250 0.51738150 1.0
P P28 1 0.95361250 0.70987150 0.48261850 1.0
P P29 1 0.04638750 0.29012850 0.48261850 1.0
P P30 1 0.20987150 0.54638750 0.01738150 1.0
P P31 1 0.79012850 0.45361250 0.01738150 1.0
|
[
[
5.251841688406224,
5.190695487224219,
2.017907878954684
],
[
3.283274529207828,
1.1834648538940673,
7.690868474462343
],
[
0.5685916289427924,
0.18467854756322,
1.4499926969911021
],
[
3.4341953080577827,
6.189481793555067,
6.686027453018141
],
[
3.0252006851792874,
3.900406080173351,
1.3752869954868747
],
[
1.1371811679036787,
2.4737542609449372,
6.816127420526986
],
[
2.3319593547915622,
0.30752136565725136,
3.427669609994994
],
[
6.04355358814078,
6.066638975461036,
6.2257365650187575
],
[
2.8696262553773364,
3.847322072852517,
5.508789275229718
],
[
3.5754598164132916,
2.5268382682657706,
3.4747358676302524
],
[
5.352504300141817,
4.263599362249929,
4.532013228143251
],
[
0.7403086033825224,
2.1105609788683584,
4.32927017622372
],
[
4.761275494571755,
4.229153399766526,
6.754701834043763
],
[
1.6529589871353312,
2.145006941351761,
2.2181175487787734
],
[
3.4034565592810613,
4.820516125413775,
3.4515102276890803
],
[
2.7202079343268193,
1.5536442157045123,
5.420478936715324
]
] |
[
[
4.179299659108889,
0,
1.450251969308339
],
[
2.0896498285485947,
6.374160341118287,
0.7251259843051321
],
[
0,
0,
6.74702632
]
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
28,
28,
28,
28,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.339663
| 0
| 0.043845
| 82
| 82
|
[
"Fe",
"Ni",
"P"
] |
mp-1105331
|
mp-1105331
|
Dy12Co5Sn
|
# generated using pymatgen
data_Dy12Co5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34623729
_cell_length_b 8.34623729
_cell_length_c 8.34623729
_cell_angle_alpha 107.10015993
_cell_angle_beta 110.41895721
_cell_angle_gamma 110.92066170
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy12Co5Sn
_chemical_formula_sum 'Dy12 Co5 Sn1'
_cell_volume 446.97817074
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47165300 0.28796100 0.18369200 1
Dy Dy1 1 0.10426900 0.28796100 0.81630800 1
Dy Dy2 1 0.89573100 0.71203900 0.18369200 1
Dy Dy3 1 0.52834700 0.71203900 0.81630800 1
Dy Dy4 1 0.30362500 0.61743100 0.31380600 1
Dy Dy5 1 0.30362500 0.98982000 0.68619400 1
Dy Dy6 1 0.69637500 0.38256900 0.68619400 1
Dy Dy7 1 0.69637500 0.01018000 0.31380600 1
Dy Dy8 1 0.19587500 0.21227400 0.40814900 1
Dy Dy9 1 0.80412500 0.78772600 0.59185100 1
Dy Dy10 1 0.19587500 0.78772600 0.98360000 1
Dy Dy11 1 0.80412500 0.21227400 0.01640000 1
Co Co12 1 0.50000000 0.61291400 0.11291400 1
Co Co13 1 0.50000000 0.38708600 0.88708600 1
Co Co14 1 0.37791500 0.00000000 0.37791500 1
Co Co15 1 0.62208500 0.00000000 0.62208500 1
Co Co16 1 0.00000000 0.00000000 0.00000000 1
Sn Sn17 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Dy12Co5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46424400
_cell_length_b 9.52435400
_cell_length_c 9.91733200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy12Co5Sn
_chemical_formula_sum 'Dy24 Co10 Sn2'
_cell_volume 893.95634157
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71203900 0.18369200 0.00000000 1.0
Dy Dy1 1 0.21203900 0.31630800 0.50000000 1.0
Dy Dy2 1 0.28796100 0.18369200 0.00000000 1.0
Dy Dy3 1 0.78796100 0.31630800 0.50000000 1.0
Dy Dy4 1 0.69637500 0.00000000 0.31380600 1.0
Dy Dy5 1 0.69637500 0.00000000 0.68619400 1.0
Dy Dy6 1 0.80362500 0.50000000 0.18619400 1.0
Dy Dy7 1 0.80362500 0.50000000 0.81380600 1.0
Dy Dy8 1 0.00000000 0.19587500 0.21227400 1.0
Dy Dy9 1 0.50000000 0.30412500 0.28772600 1.0
Dy Dy10 1 0.00000000 0.19587500 0.78772600 1.0
Dy Dy11 1 0.50000000 0.30412500 0.71227400 1.0
Dy Dy12 1 0.21203900 0.68369200 0.50000000 1.0
Dy Dy13 1 0.71203900 0.81630800 0.00000000 1.0
Dy Dy14 1 0.78796100 0.68369200 0.50000000 1.0
Dy Dy15 1 0.28796100 0.81630800 0.00000000 1.0
Dy Dy16 1 0.19637500 0.50000000 0.81380600 1.0
Dy Dy17 1 0.19637500 0.50000000 0.18619400 1.0
Dy Dy18 1 0.30362500 0.00000000 0.68619400 1.0
Dy Dy19 1 0.30362500 0.00000000 0.31380600 1.0
Dy Dy20 1 0.50000000 0.69587500 0.71227400 1.0
Dy Dy21 1 0.00000000 0.80412500 0.78772600 1.0
Dy Dy22 1 0.50000000 0.69587500 0.28772600 1.0
Dy Dy23 1 0.00000000 0.80412500 0.21227400 1.0
Co Co24 1 0.50000000 0.00000000 0.11291400 1.0
Co Co25 1 0.00000000 0.50000000 0.38708600 1.0
Co Co26 1 0.00000000 0.37791500 0.00000000 1.0
Co Co27 1 0.00000000 0.62208500 0.00000000 1.0
Co Co28 1 0.00000000 0.00000000 0.00000000 1.0
Co Co29 1 0.00000000 0.50000000 0.61291400 1.0
Co Co30 1 0.50000000 0.00000000 0.88708600 1.0
Co Co31 1 0.50000000 0.87791500 0.50000000 1.0
Co Co32 1 0.50000000 0.12208500 0.50000000 1.0
Co Co33 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn34 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn35 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.932047446568647,
1.261865291106538,
0.546947488405981
],
[
-2.4976760052444784,
5.607597130264769,
0.0893006772809307
],
[
6.2381671733124815,
1.2618652911065384,
2.8225524721686193
],
[
0.8084437214993556,
5.607597130264769,
2.36490566104357
],
[
-0.41581221847791333,
4.713783896770463,
5.672366659658862
],
[
1.094421367627397,
2.155671655138422,
3.4782274781182307
],
[
4.156303386545916,
2.155678524600844,
-2.760513510209311
],
[
2.646069800440606,
4.713790766232884,
-0.5663743286686795
],
[
-2.461975231583901,
6.75681010712324,
3.5768883155400117
],
[
6.202466399651904,
0.1126523142480678,
-0.6650351660904608
],
[
-0.12821419784908916,
2.8037642178202775,
0.18628473941960455
],
[
3.8687053659170916,
4.06569820355103,
2.7255684100299464
],
[
0.30040791989472726,
6.0938039415245875,
-0.43644857372338036
],
[
3.4400832481732753,
0.77565847984672,
3.34830172317293
],
[
1.4135877197804192,
2.5960728909725375,
-2.053735282476123
],
[
2.326903448287583,
4.273389530398769,
-3.3806488580743252
],
[
0,
0,
0
],
[
-2.027763422261815,
3.4347312106856536,
2.9460423478914817
]
] |
[
[
7.796018012591633,
0,
-2.9802315463334135
],
[
-4.05552684452363,
6.869462421371307,
-2.454152594217036
],
[
0,
0,
8.34623729
]
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
27,
27,
27,
27,
27,
50
] |
[
1,
1,
1
] | -0.27814
| 0
| 0
| 71
| 71
|
[
"Co",
"Dy",
"Sn"
] |
mp-22287
|
mp-22287
|
NbGeIr
|
# generated using pymatgen
data_NbGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92851700
_cell_length_b 6.52249100
_cell_length_c 7.47706500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbGeIr
_chemical_formula_sum 'Nb4 Ge4 Ir4'
_cell_volume 191.59019587
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.52629800 0.82141100 1
Nb Nb1 1 0.25000000 0.97370200 0.32141100 1
Nb Nb2 1 0.75000000 0.02629800 0.67858900 1
Nb Nb3 1 0.25000000 0.47370200 0.17858900 1
Ge Ge4 1 0.25000000 0.24058100 0.87665400 1
Ge Ge5 1 0.25000000 0.74058100 0.62334600 1
Ge Ge6 1 0.75000000 0.75941900 0.12334600 1
Ge Ge7 1 0.75000000 0.25941900 0.37665400 1
Ir Ir8 1 0.25000000 0.85612800 0.93860100 1
Ir Ir9 1 0.25000000 0.35612800 0.56139900 1
Ir Ir10 1 0.75000000 0.64387200 0.43860100 1
Ir Ir11 1 0.75000000 0.14387200 0.06139900 1
|
# generated using pymatgen
data_NbGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92851700
_cell_length_b 6.52249100
_cell_length_c 7.47706500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbGeIr
_chemical_formula_sum 'Nb4 Ge4 Ir4'
_cell_volume 191.59019587
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.52629800 0.17858900 1.0
Nb Nb1 1 0.25000000 0.97370200 0.67858900 1.0
Nb Nb2 1 0.75000000 0.02629800 0.32141100 1.0
Nb Nb3 1 0.25000000 0.47370200 0.82141100 1.0
Ge Ge4 1 0.25000000 0.24058100 0.12334600 1.0
Ge Ge5 1 0.25000000 0.74058100 0.37665400 1.0
Ge Ge6 1 0.75000000 0.75941900 0.87665400 1.0
Ge Ge7 1 0.75000000 0.25941900 0.62334600 1.0
Ir Ir8 1 0.25000000 0.85612800 0.06139900 1.0
Ir Ir9 1 0.25000000 0.35612800 0.43860100 1.0
Ir Ir10 1 0.75000000 0.64387200 0.56139900 1.0
Ir Ir11 1 0.75000000 0.14387200 0.93860100 1.0
|
[
[
2.94638775,
3.432773968318,
6.141743438715
],
[
0.9821292499999995,
6.350962531682,
2.4032109387150005
],
[
2.94638775,
0.17152846831799998,
5.073854061285
],
[
0.9821292499999997,
3.089717031682,
1.3353215612850002
],
[
0.9821292499999998,
1.569187407271,
6.5547989405100004
],
[
0.9821292499999996,
4.830432907271,
4.66079855949
],
[
2.9463877499999995,
4.953303592728999,
0.9222660594900004
],
[
2.94638775,
1.6920580927289999,
2.81626644051
],
[
0.9821292499999996,
5.584087174847999,
7.017980686065
],
[
0.9821292499999998,
2.3228416748479996,
4.197616813934999
],
[
2.9463877499999995,
4.1996493251519995,
3.279448186065
],
[
2.94638775,
0.9384038251519999,
0.4590843139350002
]
] |
[
[
3.928517,
0,
2.405522884722981e-16
],
[
-3.9938738628087093e-16,
6.522491,
3.9938738628087093e-16
],
[
0,
0,
7.477065
]
] |
[
41,
41,
41,
41,
32,
32,
32,
32,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.529377
| 0
| 0
| 62
| 62
|
[
"Nb",
"Ge",
"Ir"
] |
mp-1223567
|
mp-1223567
|
KBa2(FeAs)6
|
# generated using pymatgen
data_KBa2(FeAs)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48060788
_cell_length_b 7.10279964
_cell_length_c 8.78494229
_cell_angle_alpha 111.86043409
_cell_angle_beta 108.17569578
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBa2(FeAs)6
_chemical_formula_sum 'K1 Ba2 Fe6 As6'
_cell_volume 298.92336487
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Ba Ba1 1 0.66223100 0.99980500 0.32446000 1
Ba Ba2 1 0.33776900 0.00019500 0.67554000 1
Fe Fe3 1 0.41709000 0.50080300 0.33410700 1
Fe Fe4 1 0.08298100 0.49919700 0.66589300 1
Fe Fe5 1 0.74959400 0.50000000 0.00000000 1
Fe Fe6 1 0.58291000 0.49919700 0.66589300 1
Fe Fe7 1 0.25040600 0.50000000 0.00000000 1
Fe Fe8 1 0.91701900 0.50080300 0.33410700 1
As As9 1 0.21780900 0.30674800 0.43561700 1
As As10 1 0.88306600 0.30429300 0.76613100 1
As As11 1 0.55182100 0.30539300 0.10364400 1
As As12 1 0.78219100 0.69325200 0.56438300 1
As As13 1 0.44817900 0.69460700 0.89635600 1
As As14 1 0.11693400 0.69570700 0.23386900 1
|
# generated using pymatgen
data_KBa2(FeAs)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.69322561
_cell_length_b 5.48060788
_cell_length_c 7.10279964
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.07284259
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBa2(FeAs)6
_chemical_formula_sum 'K2 Ba4 Fe12 As12'
_cell_volume 597.84672951
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba2 1 0.83777000 0.50000000 0.00019500 1.0
Ba Ba3 1 0.66223000 0.00000000 0.99980500 1.0
Ba Ba4 1 0.33777000 0.00000000 0.00019500 1.0
Ba Ba5 1 0.16223000 0.50000000 0.99980500 1.0
Fe Fe6 1 0.83294650 0.74996350 0.49919700 1.0
Fe Fe7 1 0.66705350 0.24996350 0.50080300 1.0
Fe Fe8 1 0.00000000 0.25040600 0.50000000 1.0
Fe Fe9 1 0.66705350 0.75003650 0.50080300 1.0
Fe Fe10 1 0.00000000 0.74959400 0.50000000 1.0
Fe Fe11 1 0.83294650 0.25003650 0.49919700 1.0
Fe Fe12 1 0.33294650 0.24996350 0.49919700 1.0
Fe Fe13 1 0.16705350 0.74996350 0.50080300 1.0
Fe Fe14 1 0.50000000 0.75040600 0.50000000 1.0
Fe Fe15 1 0.16705350 0.25003650 0.50080300 1.0
Fe Fe16 1 0.50000000 0.24959400 0.50000000 1.0
Fe Fe17 1 0.33294650 0.75003650 0.49919700 1.0
As As18 1 0.78219150 0.00000000 0.69325200 1.0
As As19 1 0.61693450 0.50000000 0.69570700 1.0
As As20 1 0.94817800 0.50000000 0.69460700 1.0
As As21 1 0.71780850 0.50000000 0.30674800 1.0
As As22 1 0.55182200 0.00000000 0.30539300 1.0
As As23 1 0.88306550 0.00000000 0.30429300 1.0
As As24 1 0.28219150 0.50000000 0.69325200 1.0
As As25 1 0.11693450 0.00000000 0.69570700 1.0
As As26 1 0.44817800 0.00000000 0.69460700 1.0
As As27 1 0.21780850 0.00000000 0.30674800 1.0
As As28 1 0.05182200 0.50000000 0.30539300 1.0
As As29 1 0.38306550 0.50000000 0.30429300 1.0
|
[
[
0,
0,
0
],
[
1.7586549334280706,
0.0012742524443400678,
5.356618814102582
],
[
2.580202915349048,
6.533353667246431,
-0.9259590129557222
],
[
-0.0013438934573727307,
3.262066653625874,
4.387736515813669
],
[
1.7369964680295937,
3.2725612660648977,
0.8975901817870222
],
[
3.469102312429455,
3.2673139598453855,
6.181100994705591
],
[
4.340201742234492,
3.2725612660648977,
0.04292328533319098
],
[
0.869755536347663,
3.2673139598453855,
-1.7504411935587307
],
[
2.6018613807475255,
3.262066653625874,
3.533069619359839
],
[
3.4710457991523254,
4.530143874581467,
1.787407302084829
],
[
0.004821178605920285,
4.546186386124308,
0.014675902248177839
],
[
1.7306030682097935,
4.5389982954126475,
5.2712115841574185
],
[
0.8678120496247929,
2.004484045109305,
2.6432524990620316
],
[
2.608254780567325,
1.9956296242781237,
-0.8405517830105601
],
[
4.3340366701712,
1.988441533566464,
4.415983898898682
]
] |
[
[
5.207149963704643,
0,
-1.7095765527781546
],
[
-0.8682921149275242,
6.534627919690771,
-2.6447059345675283
],
[
0,
0,
8.784942288492543
]
] |
[
19,
56,
56,
26,
26,
26,
26,
26,
26,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.452799
| 0
| 0.018688
| 12
| 12
|
[
"As",
"Ba",
"Fe",
"K"
] |
mp-1215317
|
mp-1215317
|
ZrAlOs
|
# generated using pymatgen
data_ZrAlOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29765183
_cell_length_b 5.29765183
_cell_length_c 8.43653800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.28421330
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlOs
_chemical_formula_sum 'Zr4 Al4 Os4'
_cell_volume 206.51386071
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33519400 0.66480600 0.20193200 1
Zr Zr1 1 0.67299100 0.32700900 0.32067300 1
Zr Zr2 1 0.67299100 0.32700900 0.67932700 1
Zr Zr3 1 0.33519400 0.66480600 0.79806800 1
Al Al4 1 0.99467300 0.00532700 0.25056900 1
Al Al5 1 0.99467300 0.00532700 0.74943100 1
Al Al6 1 0.82893700 0.65653800 0.00000000 1
Al Al7 1 0.34346200 0.17106300 0.00000000 1
Os Os8 1 0.83037400 0.16962600 0.00000000 1
Os Os9 1 0.16727000 0.33981500 0.50000000 1
Os Os10 1 0.66018500 0.83273000 0.50000000 1
Os Os11 1 0.16404000 0.83596000 0.50000000 1
|
# generated using pymatgen
data_ZrAlOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35486400
_cell_length_b 9.14253199
_cell_length_c 8.43653800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlOs
_chemical_formula_sum 'Zr8 Al8 Os8'
_cell_volume 413.02772077
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.83519400 0.79806800 1.0
Zr Zr1 1 0.50000000 0.17299100 0.67932700 1.0
Zr Zr2 1 0.50000000 0.17299100 0.32067300 1.0
Zr Zr3 1 0.50000000 0.83519400 0.20193200 1.0
Zr Zr4 1 0.00000000 0.33519400 0.79806800 1.0
Zr Zr5 1 0.00000000 0.67299100 0.67932700 1.0
Zr Zr6 1 0.00000000 0.67299100 0.32067300 1.0
Zr Zr7 1 0.00000000 0.33519400 0.20193200 1.0
Al Al8 1 0.50000000 0.49467300 0.74943100 1.0
Al Al9 1 0.50000000 0.49467300 0.25056900 1.0
Al Al10 1 0.74273750 0.08619950 0.00000000 1.0
Al Al11 1 0.25726250 0.08619950 0.00000000 1.0
Al Al12 1 0.00000000 0.99467300 0.74943100 1.0
Al Al13 1 0.00000000 0.99467300 0.25056900 1.0
Al Al14 1 0.24273750 0.58619950 0.00000000 1.0
Al Al15 1 0.75726250 0.58619950 0.00000000 1.0
Os Os16 1 0.50000000 0.33037400 0.00000000 1.0
Os Os17 1 0.25354250 0.91372750 0.50000000 1.0
Os Os18 1 0.74645750 0.91372750 0.50000000 1.0
Os Os19 1 0.50000000 0.66404000 0.50000000 1.0
Os Os20 1 0.00000000 0.83037400 0.00000000 1.0
Os Os21 1 0.75354250 0.41372750 0.50000000 1.0
Os Os22 1 0.24645750 0.41372750 0.50000000 1.0
Os Os23 1 0.00000000 0.16404000 0.50000000 1.0
|
[
[
2.6533208957353573,
1.5488086368989689,
6.732931008584001
],
[
-0.011544992680885062,
3.1096447828877434,
5.7311680499260005
],
[
-0.011544992680885062,
3.1096447828877434,
2.7053699500740005
],
[
2.6533208957353573,
1.5488086368989689,
1.7036069914160004
],
[
-2.5492803447340817,
4.596019419471138,
6.322603109878
],
[
-2.5492803447340817,
4.596019419471138,
2.113934890122002
],
[
1.3300812962478115,
3.8302141000290004,
8.436538
],
[
0.01621748001043424,
1.587012034960631,
8.436538
],
[
-1.2531326566228778,
3.8368539504178014,
8.436538
],
[
1.3667739999067292,
0.7728933712837658,
4.218269
],
[
2.7007730379223776,
3.05047294984739,
4.218269000000001
],
[
4.003547381660316,
0.7579687249679496,
4.218269
]
] |
[
[
5.29765183,
0,
3.2438761783033094e-16
],
[
-2.59130481679154,
4.620633534308398,
3.2438761783033094e-16
],
[
0,
0,
8.436538
]
] |
[
40,
40,
40,
40,
13,
13,
13,
13,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.514974
| 0
| 0.023622
| 38
| 38
|
[
"Al",
"Os",
"Zr"
] |
mp-1226665
|
mp-1226665
|
CeCuPt4
|
# generated using pymatgen
data_CeCuPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37387589
_cell_length_b 5.37387589
_cell_length_c 4.35847200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999858
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCuPt4
_chemical_formula_sum 'Ce1 Cu1 Pt4'
_cell_volume 109.00342941
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.33333300 0.66666700 0.00000000 1
Pt Pt2 1 0.66666700 0.33333300 0.00000000 1
Pt Pt3 1 0.00384600 0.50192300 0.50000000 1
Pt Pt4 1 0.49807700 0.50192300 0.50000000 1
Pt Pt5 1 0.49807700 0.99615400 0.50000000 1
|
# generated using pymatgen
data_CeCuPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37387589
_cell_length_b 5.37387589
_cell_length_c 4.35847200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCuPt4
_chemical_formula_sum 'Ce1 Cu1 Pt4'
_cell_volume 109.00342806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.33333333 0.66666667 0.00000000 1.0
Pt Pt2 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt3 1 0.00384600 0.50192300 0.50000000 1.0
Pt Pt4 1 0.49807700 0.50192300 0.50000000 1.0
Pt Pt5 1 0.49807700 0.99615400 0.50000000 1.0
|
[
[
0,
0,
0
],
[
4.358472000000001,
3.102608736077936,
-7.689404797146348e-8
],
[
4.358472000000001,
1.5513043680389675,
2.686937906552977
],
[
2.1792360000000017,
4.63601415431847,
-1.1489747054670324e-7
],
[
2.179236000000001,
2.335906026957668,
-1.3279680853876312
],
[
2.179236000000001,
2.3359060269576686,
1.3279679696029583
]
] |
[
[
4.358472,
0,
2.6687943919866815e-16
],
[
1.7817826037947936e-15,
4.653913104116904,
-2.6869380603410713
],
[
0,
0,
5.37387589
]
] |
[
58,
29,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.634655
| 0
| 0.061169
| 187
| 187
|
[
"Ce",
"Cu",
"Pt"
] |
mp-4609
|
mp-4609
|
HfSiO4
|
# generated using pymatgen
data_HfSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56457889
_cell_length_b 5.56457889
_cell_length_c 5.56457889
_cell_angle_alpha 106.93889778
_cell_angle_beta 106.93889778
_cell_angle_gamma 114.66402757
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSiO4
_chemical_formula_sum 'Hf2 Si2 O8'
_cell_volume 131.81548604
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 0.25000000 0.75000000 0.50000000 1
Si Si2 1 0.75000000 0.25000000 0.50000000 1
Si Si3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.31840900 0.13379300 0.81538400 1
O O5 1 0.75302400 0.06840900 0.68461600 1
O O6 1 0.38379300 0.06840900 0.31538400 1
O O7 1 0.31840900 0.50302400 0.18461600 1
O O8 1 0.49697600 0.68159100 0.81538400 1
O O9 1 0.93159100 0.61620700 0.68461600 1
O O10 1 0.93159100 0.24697600 0.31538400 1
O O11 1 0.86620700 0.68159100 0.18461600 1
|
# generated using pymatgen
data_HfSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62464600
_cell_length_b 6.62464600
_cell_length_c 6.00718600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSiO4
_chemical_formula_sum 'Hf4 Si4 O16'
_cell_volume 263.63097211
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.25000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf2 1 0.00000000 0.50000000 0.75000000 1.0
Hf Hf3 1 0.50000000 0.50000000 0.50000000 1.0
Si Si4 1 0.50000000 0.50000000 0.00000000 1.0
Si Si5 1 0.50000000 0.00000000 0.75000000 1.0
Si Si6 1 0.00000000 0.00000000 0.50000000 1.0
Si Si7 1 0.00000000 0.50000000 0.25000000 1.0
O O8 1 0.81538400 0.50000000 0.43159100 1.0
O O9 1 0.50000000 0.68461600 0.18159100 1.0
O O10 1 0.50000000 0.31538400 0.18159100 1.0
O O11 1 0.68461600 0.00000000 0.93159100 1.0
O O12 1 0.00000000 0.31538400 0.06840900 1.0
O O13 1 0.68461600 0.50000000 0.81840900 1.0
O O14 1 0.31538400 0.50000000 0.81840900 1.0
O O15 1 0.50000000 0.18461600 0.56840900 1.0
O O16 1 0.31538400 0.00000000 0.93159100 1.0
O O17 1 0.00000000 0.18461600 0.68159100 1.0
O O18 1 0.00000000 0.81538400 0.68159100 1.0
O O19 1 0.18461600 0.50000000 0.43159100 1.0
O O20 1 0.50000000 0.81538400 0.56840900 1.0
O O21 1 0.18461600 0.00000000 0.31840900 1.0
O O22 1 0.81538400 0.00000000 0.31840900 1.0
O O23 1 0.00000000 0.68461600 0.06840900 1.0
|
[
[
0,
0,
0
],
[
3.262082566197588,
1.1125106892241239,
1.1610399146434025
],
[
-0.8600827848485573,
3.337532067672372,
1.1610399149976611
],
[
1.2009998906745152,
2.2250213784482478,
-1.6212495301794685
],
[
2.1764753156014365,
2.2115599991086357,
2.6265190197928634
],
[
-1.4066403148193254,
4.14562423198272,
-0.15576810281937448
],
[
0.5588402317118958,
4.145619781939963,
1.3002329611552472
],
[
1.0978875503374985,
3.8546581863230425,
-1.4820620484699694
],
[
1.7475574206452837,
1.4169292141378995,
-0.30444151236243294
],
[
-1.8355582097754777,
3.3509934470119838,
2.47785025502533
],
[
-0.75697044451154,
1.7078952597975774,
1.0218524332881616
],
[
-0.217923125885938,
1.4169336641806565,
3.804136313662946
]
] |
[
[
5.323165241720661,
0,
-1.6212495305337264
],
[
-2.9211654603716304,
4.4500427568964955,
-1.6212495298252108
],
[
0,
0,
5.564578890000001
]
] |
[
72,
72,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.655535
| 5.3063
| 0
| 141
| 141
|
[
"Hf",
"O",
"Si"
] |
mp-1224032
|
mp-1224032
|
In2CuTe3I
|
# generated using pymatgen
data_In2CuTe3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26692158
_cell_length_b 6.26348525
_cell_length_c 7.68949331
_cell_angle_alpha 66.03881510
_cell_angle_beta 66.06425601
_cell_angle_gamma 89.89421847
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2CuTe3I
_chemical_formula_sum 'In2 Cu1 Te3 I1'
_cell_volume 247.25915414
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25441500 0.72272400 0.52659900 1
In In1 1 0.98117100 0.99501400 0.98325600 1
Cu Cu2 1 0.51890500 0.52856300 0.98913000 1
Te Te3 1 0.83103000 0.38079200 0.74448700 1
Te Te4 1 0.41194700 0.89376700 0.74784800 1
Te Te5 1 0.62420500 0.58332800 0.26067000 1
I I6 1 0.12832700 0.14581100 0.24801000 1
|
# generated using pymatgen
data_In2CuTe3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26348525
_cell_length_b 6.26692158
_cell_length_c 7.68949331
_cell_angle_alpha 113.93574399
_cell_angle_beta 113.96118490
_cell_angle_gamma 89.89421847
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2CuTe3I
_chemical_formula_sum 'In2 Cu1 Te3 I1'
_cell_volume 247.25915391
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72272400 0.25441500 0.47340100 1.0
In In1 1 0.99501400 0.98117100 0.01674400 1.0
Cu Cu2 1 0.52856300 0.51890500 0.01087000 1.0
Te Te3 1 0.38079200 0.83103000 0.25551300 1.0
Te Te4 1 0.89376700 0.41194700 0.25215200 1.0
Te Te5 1 0.58332800 0.62420500 0.73933000 1.0
I I6 1 0.14581100 0.12832700 0.75199000 1.0
|
[
[
0.7540048681382857,
4.18865627375276,
6.241222028034072
],
[
0.007500779625471333,
0.10578030536892595,
0.18930977004733782
],
[
2.1608389213024313,
2.7027657343174614,
2.5059997969542476
],
[
3.3553728794328332,
0.9492643368308157,
3.9694694499905414
],
[
-0.048984286727903725,
3.303650003351907,
3.7043099257134626
],
[
1.9650318016218362,
2.1111960197628954,
7.700449668774157
],
[
3.9152056992085447,
4.89701184990429,
10.1715176772806
]
] |
[
[
5.7237030534356865,
0,
2.5437120184994515
],
[
-1.117297987092213,
5.617946007165863,
2.542564445295049
],
[
0,
0,
7.68949331
]
] |
[
49,
49,
29,
52,
52,
52,
53
] |
[
1,
1,
1
] | -0.517183
| 1.0658
| 0.056871
| 1
| 1
|
[
"Cu",
"I",
"In",
"Te"
] |
mp-1217321
|
mp-1217321
|
Th2FeSi3
|
# generated using pymatgen
data_Th2FeSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63727403
_cell_length_b 7.63727403
_cell_length_c 7.63727403
_cell_angle_alpha 149.13654219
_cell_angle_beta 148.57710018
_cell_angle_gamma 44.62376465
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2FeSi3
_chemical_formula_sum 'Th2 Fe1 Si3'
_cell_volume 118.78018579
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.74775700 0.24775700 0.50000000 1
Th Th1 1 0.00433100 0.00433100 0.00000000 1
Fe Fe2 1 0.16544300 0.66544300 0.50000000 1
Si Si3 1 0.58819800 0.58819800 0.00000000 1
Si Si4 1 0.32635900 0.82635900 0.50000000 1
Si Si5 1 0.41791200 0.41791200 0.00000000 1
|
# generated using pymatgen
data_Th2FeSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06440400
_cell_length_b 4.13623800
_cell_length_c 14.13095799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2FeSi3
_chemical_formula_sum 'Th4 Fe2 Si6'
_cell_volume 237.56037122
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.00000000 0.25224300 1.0
Th Th1 1 0.50000000 0.50000000 0.49566900 1.0
Th Th2 1 0.00000000 0.50000000 0.75224300 1.0
Th Th3 1 0.00000000 0.00000000 0.99566900 1.0
Fe Fe4 1 0.00000000 0.50000000 0.33455700 1.0
Fe Fe5 1 0.50000000 0.00000000 0.83455700 1.0
Si Si6 1 0.00000000 0.00000000 0.41180200 1.0
Si Si7 1 0.00000000 0.50000000 0.17364100 1.0
Si Si8 1 0.50000000 0.50000000 0.08208800 1.0
Si Si9 1 0.50000000 0.50000000 0.91180200 1.0
Si Si10 1 0.50000000 0.00000000 0.67364100 1.0
Si Si11 1 0.00000000 0.00000000 0.58208800 1.0
|
[
[
2.8692043938184346,
1.0013229797076595,
2.7568209881004697
],
[
3.5930613417655866,
3.952483319190406,
5.379094227553933
],
[
1.0527205292542334,
3.312920881752458,
3.8136276510894054
],
[
1.486065998501262,
1.6347205103395286,
5.383482343225735
],
[
0.47202447577506457,
2.6741365008077422,
1.7099748161286425
],
[
2.1005754827213137,
2.310700755271988,
-0.02764496019562347
]
] |
[
[
3.9178749113567455,
0,
-1.0814971280398804
],
[
-0.3091843306862749,
3.9696759858852753,
-1.1200635661247533
],
[
0,
0,
7.6372740299999995
]
] |
[
90,
90,
26,
14,
14,
14
] |
[
1,
1,
1
] | -0.637871
| 0
| 0.008167
| 44
| 44
|
[
"Fe",
"Si",
"Th"
] |
mp-978560
|
mp-978560
|
SmZnAg2
|
# generated using pymatgen
data_SmZnAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92329743
_cell_length_b 4.92329743
_cell_length_c 4.92329743
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZnAg2
_chemical_formula_sum 'Sm1 Zn1 Ag2'
_cell_volume 84.38266226
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 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_SmZnAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96259400
_cell_length_b 6.96259400
_cell_length_c 6.96259400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZnAg2
_chemical_formula_sum 'Sm4 Zn4 Ag8'
_cell_volume 337.53064863
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 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
|
[
[
2.8424670965110916,
2.0099277592426312,
4.923297429999999
],
[
0,
0,
0
],
[
1.4212335482555463,
1.0049638796213152,
2.461648715
],
[
4.263700644766638,
3.014891638863946,
7.384946144999999
]
] |
[
[
4.263700644766639,
0,
2.4616487149999995
],
[
1.4212335482555454,
4.019855518485261,
2.461648715
],
[
0,
0,
4.923297429999999
]
] |
[
62,
30,
47,
47
] |
[
1,
1,
1
] | -0.223789
| 0
| 0.060612
| 225
| 225
|
[
"Ag",
"Sm",
"Zn"
] |
mp-865179
|
mp-865179
|
Hf2FeOs
|
# generated using pymatgen
data_Hf2FeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53898348
_cell_length_b 4.53898348
_cell_length_c 4.53898348
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2FeOs
_chemical_formula_sum 'Hf2 Fe1 Os1'
_cell_volume 66.12425760
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.75000000 0.75000000 0.75000000 1
Hf Hf1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Os Os3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Hf2FeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41909200
_cell_length_b 6.41909200
_cell_length_c 6.41909200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2FeOs
_chemical_formula_sum 'Hf8 Fe4 Os4'
_cell_volume 264.49703001
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf1 1 0.75000000 0.25000000 0.75000000 1.0
Hf Hf2 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf3 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf4 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf5 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf6 1 0.25000000 0.75000000 0.25000000 1.0
Hf Hf7 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe10 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe11 1 0.50000000 0.50000000 0.00000000 1.0
Os Os12 1 0.00000000 0.50000000 0.00000000 1.0
Os Os13 1 0.00000000 0.00000000 0.50000000 1.0
Os Os14 1 0.50000000 0.50000000 0.50000000 1.0
Os Os15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.3102916670126319,
0.9265161230768576,
2.26949174
],
[
3.9308750010378963,
2.779548369230573,
6.80847522
],
[
0,
0,
0
],
[
2.6205833340252647,
1.8530322461537148,
4.53898348
]
] |
[
[
3.930875001037896,
0,
2.2694917400000003
],
[
1.3102916670126319,
3.7060644923074304,
2.26949174
],
[
0,
0,
4.538983479999999
]
] |
[
72,
72,
26,
76
] |
[
1,
1,
1
] | -0.523394
| 0
| 0
| 225
| 225
|
[
"Hf",
"Fe",
"Os"
] |
mp-1113722
|
mp-1113722
|
Rb2AgSbBr6
|
# generated using pymatgen
data_Rb2AgSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99775812
_cell_length_b 7.99775812
_cell_length_c 7.99775812
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgSbBr6
_chemical_formula_sum 'Rb2 Ag1 Sb1 Br6'
_cell_volume 361.73438935
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75092400 0.24907600 0.24907600 1
Br Br5 1 0.24907600 0.24907600 0.75092400 1
Br Br6 1 0.24907600 0.75092400 0.75092400 1
Br Br7 1 0.24907600 0.75092400 0.24907600 1
Br Br8 1 0.75092400 0.24907600 0.75092400 1
Br Br9 1 0.75092400 0.75092400 0.24907600 1
|
# generated using pymatgen
data_Rb2AgSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.31053800
_cell_length_b 11.31053800
_cell_length_c 11.31053800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgSbBr6
_chemical_formula_sum 'Rb8 Ag4 Sb4 Br24'
_cell_volume 1446.93755813
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
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
Br Br16 1 0.00000000 0.24907600 0.00000000 1.0
Br Br17 1 0.74907600 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75092400 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74907600 1.0
Br Br20 1 0.00000000 0.50000000 0.25092400 1.0
Br Br21 1 0.75092400 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74907600 0.50000000 1.0
Br Br23 1 0.74907600 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25092400 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24907600 1.0
Br Br26 1 0.00000000 0.00000000 0.75092400 1.0
Br Br27 1 0.75092400 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24907600 0.50000000 1.0
Br Br29 1 0.24907600 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75092400 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24907600 1.0
Br Br32 1 0.50000000 0.50000000 0.75092400 1.0
Br Br33 1 0.25092400 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74907600 0.00000000 1.0
Br Br35 1 0.24907600 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25092400 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74907600 1.0
Br Br38 1 0.50000000 0.00000000 0.25092400 1.0
Br Br39 1 0.25092400 0.50000000 0.00000000 1.0
|
[
[
2.3087539017477576,
1.6325355400167385,
3.9988790599999993
],
[
6.926261705243274,
4.897606620050217,
11.996637179999999
],
[
4.617507803495515,
3.2650710800334783,
7.99775812
],
[
0,
0,
0
],
[
3.458864275411206,
4.90364047140612,
5.990928661497121
],
[
2.3002207473268967,
1.626501688660837,
7.9977581199999985
],
[
5.776151331579824,
1.626501688660837,
10.004587578502878
],
[
3.458864275411206,
4.90364047140612,
10.00458757850288
],
[
5.776151331579824,
1.626501688660837,
5.9909286614971204
],
[
6.934794859664132,
4.903640471406119,
7.99775812
]
] |
[
[
6.926261705243274,
0,
3.9988790599999993
],
[
2.3087539017477576,
6.530142160066957,
3.9988790600000006
],
[
0,
0,
7.997758119999999
]
] |
[
37,
37,
47,
51,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.367321
| 1.1771
| 0.020614
| 225
| 225
|
[
"Ag",
"Br",
"Rb",
"Sb"
] |
mp-1101014
|
mp-1101014
|
Tl2Fe3Se4
|
# generated using pymatgen
data_Tl2Fe3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53704100
_cell_length_b 7.62205807
_cell_length_c 10.84683565
_cell_angle_alpha 69.70276972
_cell_angle_beta 89.48891368
_cell_angle_gamma 89.59965098
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Fe3Se4
_chemical_formula_sum 'Tl4 Fe6 Se8'
_cell_volume 429.32997365
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00702200 0.74880300 0.74620900 1
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1
Tl Tl2 1 0.99297800 0.25119700 0.25379100 1
Tl Tl3 1 0.50000000 0.00000000 0.50000000 1
Fe Fe4 1 0.25024700 0.00242800 0.99741200 1
Fe Fe5 1 0.74975300 0.99757200 0.00258800 1
Fe Fe6 1 0.74936500 0.74364700 0.25706200 1
Fe Fe7 1 0.25188000 0.49932600 0.49978500 1
Fe Fe8 1 0.74812000 0.50067400 0.50021500 1
Fe Fe9 1 0.25063500 0.25635300 0.74293800 1
Se Se10 1 0.50431100 0.98301800 0.82465200 1
Se Se11 1 0.99930700 0.27236900 0.92089500 1
Se Se12 1 0.00069300 0.72763100 0.07910500 1
Se Se13 1 0.49568900 0.01698200 0.17534800 1
Se Se14 1 0.50064000 0.46301200 0.32017500 1
Se Se15 1 0.00180900 0.78600100 0.42832400 1
Se Se16 1 0.99819100 0.21399900 0.57167600 1
Se Se17 1 0.49936000 0.53698800 0.67982500 1
|
# generated using pymatgen
data_Tl2Fe3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53704100
_cell_length_b 7.62205807
_cell_length_c 10.84683565
_cell_angle_alpha 69.70276972
_cell_angle_beta 89.48891368
_cell_angle_gamma 89.59965098
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Fe3Se4
_chemical_formula_sum 'Tl4 Fe6 Se8'
_cell_volume 429.32997358
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00702200 0.74880300 0.74620900 1.0
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl2 1 0.99297800 0.25119700 0.25379100 1.0
Tl Tl3 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe4 1 0.25024700 0.00242800 0.99741200 1.0
Fe Fe5 1 0.74975300 0.99757200 0.00258800 1.0
Fe Fe6 1 0.74936500 0.74364700 0.25706200 1.0
Fe Fe7 1 0.25188000 0.49932600 0.49978500 1.0
Fe Fe8 1 0.74812000 0.50067400 0.50021500 1.0
Fe Fe9 1 0.25063500 0.25635300 0.74293800 1.0
Se Se10 1 0.50431100 0.98301800 0.82465200 1.0
Se Se11 1 0.99930700 0.27236900 0.92089500 1.0
Se Se12 1 0.00069300 0.72763100 0.07910500 1.0
Se Se13 1 0.49568900 0.01698200 0.17534800 1.0
Se Se14 1 0.50064000 0.46301200 0.32017500 1.0
Se Se15 1 0.00180900 0.78600100 0.42832400 1.0
Se Se16 1 0.99819100 0.21399900 0.57167600 1.0
Se Se17 1 0.49936000 0.53698800 0.67982500 1.0
|
[
[
0.06109989811678252,
5.352975610516683,
10.07420189590912
],
[
2.783247598975406,
3.5743550777151554,
1.3467043148453444
],
[
5.505395299834029,
1.7957345449136277,
3.466042383781568
],
[
2.7684103566917857,
0,
5.448113085312684
],
[
1.385644822710628,
0.017357068257384794,
10.837543544921546
],
[
4.180850375240183,
7.1313530871729265,
2.7027007347691416
],
[
4.171166995309654,
5.316116860955284,
4.791536928100827
],
[
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],
[
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[
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[
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],
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[
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[
2.7808016335540136,
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]
] |
[
[
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],
[
0.029674484567240096,
7.148710155430311,
2.6440181090653203
],
[
0,
0,
10.84683565
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[
81,
81,
81,
81,
26,
26,
26,
26,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.430755
| 0
| 0.067119
| 2
| 2
|
[
"Fe",
"Se",
"Tl"
] |
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